Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-40402.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= 40404. 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 14-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 -2.97143 7.92195 6.65456 F -2.03619 10.79387 2.81978 F 2.32773 9.44583 -0.09147 O 1.08827 8.43127 4.42072 N 1.13071 11.16912 5.10853 N 2.09442 10.87775 6.01054 N 2.77842 12.52599 4.62594 N -0.48172 7.38389 6.48611 N 3.75781 4.26731 12.01374 C 3.0556 11.71517 5.67988 C 1.563 12.15036 4.29295 C -0.10857 10.42719 5.09634 C -0.05945 9.19289 4.15597 C -1.34362 8.32354 4.35833 C -1.34036 7.09699 3.43547 C -1.46418 7.87134 5.79034 C -2.18871 7.23698 8.02425 C -0.8677 7.02346 7.76234 C 2.98121 4.73822 11.29746 C 0.12614 6.44724 8.68537 C -0.10916 6.39728 10.06259 C 0.82051 5.83698 10.92042 C 2.01453 5.31995 10.41068 C 2.26404 5.37473 9.03762 C 1.32623 5.93423 8.18652 C 0.04472 9.65932 2.70738 C 1.15639 9.33007 1.93668 C 1.24726 9.77864 0.63031 C 0.26577 10.5568 0.04263 C -0.84812 10.89398 0.80081 C -0.93555 10.44295 2.10409 H 3.9899 11.74868 6.22168 H 0.96353 12.55285 3.48892 H 0.98481 8.04911 5.31032 H -2.21029 8.94555 4.12259 H -2.73857 7.01176 8.92496 H -1.02025 6.81758 10.47377 H 0.63338 5.80408 11.98748 H 3.19209 4.97629 8.64425 H 1.51515 5.97344 7.12096 H 1.94612 8.72982 2.36727 H 0.37865 10.88757 -0.98257 H -1.6505 11.50015 0.39749 H -0.92244 11.09098 4.80233 H -0.27418 10.10258 6.12337 H -0.44211 6.50287 3.60919 H -2.2166 6.47251 3.62338 H -1.35605 7.40189 2.38774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7382 estimate D2E/DX2 ! ! R2 R(1,17) 1.7199 estimate D2E/DX2 ! ! R3 R(2,31) 1.359 estimate D2E/DX2 ! ! R4 R(3,28) 1.3413 estimate D2E/DX2 ! ! R5 R(4,13) 1.4026 estimate D2E/DX2 ! ! R6 R(4,34) 0.9737 estimate D2E/DX2 ! ! R7 R(5,6) 1.3518 estimate D2E/DX2 ! ! R8 R(5,11) 1.3472 estimate D2E/DX2 ! ! R9 R(5,12) 1.4444 estimate D2E/DX2 ! ! R10 R(6,10) 1.317 estimate D2E/DX2 ! ! R11 R(7,10) 1.3583 estimate D2E/DX2 ! ! R12 R(7,11) 1.315 estimate D2E/DX2 ! ! R13 R(8,16) 1.2988 estimate D2E/DX2 ! ! R14 R(8,18) 1.3812 estimate D2E/DX2 ! ! R15 R(9,19) 1.1567 estimate D2E/DX2 ! ! R16 R(10,32) 1.0805 estimate D2E/DX2 ! ! R17 R(11,33) 1.0807 estimate D2E/DX2 ! ! R18 R(12,13) 1.5525 estimate D2E/DX2 ! ! R19 R(12,44) 1.0906 estimate D2E/DX2 ! ! R20 R(12,45) 1.0898 estimate D2E/DX2 ! ! R21 R(13,14) 1.5639 estimate D2E/DX2 ! ! R22 R(13,26) 1.5254 estimate D2E/DX2 ! ! R23 R(14,15) 1.535 estimate D2E/DX2 ! ! R24 R(14,16) 1.5065 estimate D2E/DX2 ! ! R25 R(14,35) 1.0925 estimate D2E/DX2 ! ! R26 R(15,46) 1.0909 estimate D2E/DX2 ! ! R27 R(15,47) 1.0923 estimate D2E/DX2 ! ! R28 R(15,48) 1.0913 estimate D2E/DX2 ! ! R29 R(17,18) 1.3636 estimate D2E/DX2 ! ! R30 R(17,36) 1.079 estimate D2E/DX2 ! ! R31 R(18,20) 1.4737 estimate D2E/DX2 ! ! R32 R(19,23) 1.435 estimate D2E/DX2 ! ! R33 R(20,21) 1.3981 estimate D2E/DX2 ! ! R34 R(20,25) 1.3972 estimate D2E/DX2 ! ! R35 R(21,22) 1.3835 estimate D2E/DX2 ! ! R36 R(21,37) 1.0843 estimate D2E/DX2 ! ! R37 R(22,23) 1.3974 estimate D2E/DX2 ! ! R38 R(22,38) 1.0838 estimate D2E/DX2 ! ! R39 R(23,24) 1.3966 estimate D2E/DX2 ! ! R40 R(24,25) 1.3845 estimate D2E/DX2 ! ! R41 R(24,39) 1.0839 estimate D2E/DX2 ! ! R42 R(25,40) 1.0829 estimate D2E/DX2 ! ! R43 R(26,27) 1.3922 estimate D2E/DX2 ! ! R44 R(26,31) 1.3925 estimate D2E/DX2 ! ! R45 R(27,28) 1.3842 estimate D2E/DX2 ! ! R46 R(27,41) 1.0814 estimate D2E/DX2 ! ! R47 R(28,29) 1.3836 estimate D2E/DX2 ! ! R48 R(29,30) 1.389 estimate D2E/DX2 ! ! R49 R(29,42) 1.0831 estimate D2E/DX2 ! ! R50 R(30,31) 1.3819 estimate D2E/DX2 ! ! R51 R(30,43) 1.0835 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4114 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.3745 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.4028 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.4363 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.1149 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.458 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.3907 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.4291 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.1778 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.6603 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1605 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5698 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9363 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.4931 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.7267 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.2629 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9875 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1342 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.8058 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.7814 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0759 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.22 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8223 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.7304 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5285 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.4219 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.3865 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.8274 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.8774 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.3784 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.0806 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2102 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.95 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.5923 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.7281 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7712 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.475 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.262 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.6102 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.2256 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1464 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5057 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.0638 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4136 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0394 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4937 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4605 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.1634 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.9458 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8903 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.809 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.073 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1076 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8558 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4451 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6968 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0105 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2048 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7845 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9471 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6928 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.3599 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7095 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2001 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0896 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.5264 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.3741 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0889 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.8837 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6029 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5123 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7063 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8441 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4496 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2669 estimate D2E/DX2 ! ! A76 A(28,29,42) 119.9911 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.7419 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0978 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7699 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1323 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.1643 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.6223 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.213 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8853 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1704 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0707 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.4571 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4249 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.2025 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.21 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.965 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.9537 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2103 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.9825 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.3151 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.994 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.8033 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.5058 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.0478 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.1524 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 29.094 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 86.2042 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -36.5956 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -153.654 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0464 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5344 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1347 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7085 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.264 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.9414 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3041 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.7993 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6509 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7931 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9588 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.4261 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.2065 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2699 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.2627 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.1047 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.9608 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.5065 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.874 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.1408 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.8805 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.824 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.4784 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5003 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.7952 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.6493 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.3294 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.0339 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.3765 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8378 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.8152 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.9705 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2353 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.979 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 56.9613 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.0988 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.8944 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.8945 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.2431 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2498 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 175.9286 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.9338 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.073 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 136.1905 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.4395 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.6217 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.7484 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 18.0972 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.5327 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6899 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7616 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8095 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2622 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 162.8856 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.3551 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -18.0884 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.6709 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0484 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1378 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7134 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1004 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2204 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4436 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5443 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7917 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3692 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8121 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4559 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.987 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9906 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1521 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5435 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.295 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8432 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0438 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3186 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7944 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.034 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6951 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8522 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1911 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -178.9514 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.6612 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1034 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5093 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.9065 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.8627 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7316 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0375 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9047 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1023 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4863 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5068 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9787 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1026 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0283 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8904 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0392 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9772 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9563 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1057 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8068 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0343 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.2535 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.974 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971431 7.921949 6.654557 2 9 0 -2.036185 10.793871 2.819781 3 9 0 2.327730 9.445829 -0.091472 4 8 0 1.088271 8.431270 4.420719 5 7 0 1.130706 11.169125 5.108527 6 7 0 2.094415 10.877748 6.010537 7 7 0 2.778416 12.525991 4.625935 8 7 0 -0.481716 7.383889 6.486110 9 7 0 3.757805 4.267311 12.013736 10 6 0 3.055603 11.715174 5.679884 11 6 0 1.562998 12.150356 4.292947 12 6 0 -0.108573 10.427194 5.096336 13 6 0 -0.059446 9.192891 4.155966 14 6 0 -1.343615 8.323537 4.358328 15 6 0 -1.340360 7.096988 3.435472 16 6 0 -1.464175 7.871342 5.790339 17 6 0 -2.188713 7.236975 8.024249 18 6 0 -0.867695 7.023463 7.762335 19 6 0 2.981209 4.738223 11.297457 20 6 0 0.126137 6.447244 8.685368 21 6 0 -0.109157 6.397283 10.062585 22 6 0 0.820511 5.836982 10.920420 23 6 0 2.014533 5.319946 10.410684 24 6 0 2.264037 5.374731 9.037618 25 6 0 1.326233 5.934231 8.186520 26 6 0 0.044721 9.659316 2.707384 27 6 0 1.156387 9.330071 1.936677 28 6 0 1.247261 9.778641 0.630305 29 6 0 0.265772 10.556804 0.042633 30 6 0 -0.848124 10.893978 0.800808 31 6 0 -0.935545 10.442948 2.104094 32 1 0 3.989898 11.748681 6.221678 33 1 0 0.963534 12.552848 3.488924 34 1 0 0.984813 8.049108 5.310323 35 1 0 -2.210295 8.945550 4.122592 36 1 0 -2.738567 7.011760 8.924955 37 1 0 -1.020249 6.817582 10.473771 38 1 0 0.633375 5.804083 11.987478 39 1 0 3.192088 4.976287 8.644252 40 1 0 1.515150 5.973442 7.120963 41 1 0 1.946118 8.729817 2.367265 42 1 0 0.378647 10.887570 -0.982567 43 1 0 -1.650500 11.500150 0.397486 44 1 0 -0.922435 11.090980 4.802327 45 1 0 -0.274180 10.102579 6.123371 46 1 0 -0.442114 6.502872 3.609191 47 1 0 -2.216603 6.472508 3.623380 48 1 0 -1.356050 7.401891 2.387735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.881406 0.000000 3 F 8.712762 5.416306 0.000000 4 O 4.661611 4.231679 4.788053 0.000000 5 N 5.455446 3.925350 5.607371 2.823248 0.000000 6 N 5.900365 5.220136 6.272108 3.086276 1.351761 7 N 7.640239 5.426123 5.651942 4.434574 2.188362 8 N 2.552756 5.242740 7.443733 2.797804 4.338854 9 N 9.346646 12.676558 13.243799 9.061946 10.110321 10 C 7.187745 5.912300 6.244059 4.029878 2.080828 11 C 6.634582 4.118785 5.207918 3.751439 1.347168 12 C 4.110993 3.005469 5.814809 2.423346 1.444445 13 C 4.042018 2.873330 4.878864 1.402646 2.495864 14 C 2.843189 2.991543 5.876992 2.435071 3.844793 15 C 3.701819 3.811849 5.604576 2.940964 5.048523 16 C 1.738176 4.206256 7.173092 2.950315 4.251311 17 C 1.719853 6.305653 9.546843 5.015017 5.914540 18 C 2.541683 6.325360 8.818213 4.119966 5.312515 19 C 8.193080 11.563568 12.340838 8.031895 9.115027 20 C 3.986712 7.614060 9.532651 4.800968 6.008254 21 C 4.704453 8.689168 10.878278 6.115684 6.989308 22 C 6.076471 9.917248 11.685771 7.003438 7.893419 23 C 6.763043 10.197744 11.287882 6.813074 7.943986 24 C 6.291059 9.301639 9.995908 5.660443 7.092052 25 C 4.976731 7.982722 9.047622 4.524720 6.075886 26 C 5.262679 2.372766 3.618190 2.352150 3.037166 27 C 6.424958 3.621477 2.344959 2.642527 3.666526 28 C 7.585267 4.074986 1.341320 4.025907 4.690576 29 C 7.819174 3.614935 2.346044 4.935791 5.175551 30 C 6.899838 2.344731 3.602686 4.787307 4.748465 31 C 5.586321 1.358957 4.057551 3.675518 3.717976 32 H 7.955587 6.985574 6.922557 4.761104 3.122494 33 H 6.852037 3.541196 4.932934 4.227435 2.136761 34 H 4.180311 4.781522 5.738784 0.973728 3.129938 35 H 2.835125 2.268021 6.213074 3.351701 4.132631 36 H 2.457107 7.216014 10.624877 6.078473 6.842520 37 H 4.428672 8.684847 11.390391 6.609787 7.235218 38 H 6.776432 10.773635 12.729265 8.022773 8.737905 39 H 7.115109 9.752107 9.850726 5.848178 7.423065 40 H 4.913616 7.372156 8.045929 3.676202 5.585053 41 H 6.573873 4.508196 2.589148 2.245374 3.758941 42 H 8.851192 4.505335 2.582942 5.977665 6.143801 43 H 7.327982 2.552469 4.503957 5.753720 5.480747 44 H 4.203796 2.293295 6.100767 3.355983 2.077319 45 H 3.508913 3.807395 6.769456 2.747466 2.034977 46 H 4.205411 4.645095 5.479775 2.592176 5.147396 47 H 3.443643 4.399148 6.579645 3.923607 5.955531 48 H 4.591915 3.486370 4.888188 3.341759 5.270552 6 7 8 9 10 6 N 0.000000 7 N 2.258691 0.000000 8 N 4.366883 6.366312 0.000000 9 N 9.083124 11.124055 7.631595 0.000000 10 C 1.317003 1.358332 5.650014 9.802114 0.000000 11 C 2.202737 1.314999 5.631166 11.250340 2.083470 12 C 2.427327 3.600129 3.366365 10.037104 3.465751 13 C 3.304133 4.402714 2.979995 10.028823 4.288096 14 C 4.590625 5.892654 2.480577 10.053991 5.709889 15 C 5.720383 6.917774 3.182134 10.372318 6.759402 16 C 4.663746 6.404777 1.298820 8.887563 5.934277 17 C 5.971218 8.012153 2.302454 7.752160 7.283760 18 C 5.167050 7.308142 1.381172 6.860469 6.460729 19 C 8.150564 10.256689 6.491568 1.156683 8.957707 20 C 5.536985 7.775908 2.466480 5.386943 6.735413 21 C 6.430349 8.686559 3.728722 4.826714 7.583122 22 C 7.151161 9.391314 4.873584 3.505268 8.186085 23 C 7.089206 9.272212 5.088556 2.591682 8.022670 24 C 6.282928 8.418316 4.252772 3.509273 7.218183 25 C 5.455581 7.631376 2.874297 4.831019 6.534007 26 C 4.073898 4.401335 4.442238 11.378440 4.704011 27 C 4.457750 4.480736 5.212326 11.573506 4.827767 28 C 5.556312 5.085020 6.558556 12.894188 5.702500 29 C 6.250025 5.585493 7.221117 13.966364 6.395590 30 C 5.983316 5.517867 6.691610 13.815102 6.302288 31 C 4.962863 4.948965 5.363382 12.584396 5.507640 32 H 2.096655 2.149022 6.254332 9.464286 1.080542 33 H 3.231622 2.141801 6.147358 12.211900 3.143049 34 H 3.118128 4.871127 1.993915 8.180906 4.226676 35 H 5.082150 6.161181 3.318582 10.944144 6.150257 36 H 6.840863 8.906482 3.343624 7.699053 8.137874 37 H 6.790179 9.011824 4.063516 5.630735 7.973727 38 H 7.974995 10.196939 5.831318 3.482014 8.977412 39 H 6.555043 8.562478 4.893972 3.489428 7.363335 40 H 5.061700 7.124388 2.525841 5.646203 6.116959 41 H 4.231906 4.495025 4.966969 10.781956 4.595297 42 H 7.200518 6.316535 8.294404 14.971654 7.227674 43 H 6.776291 6.208657 7.441841 14.713973 7.077950 44 H 3.256781 3.973244 4.095349 10.975952 4.121227 45 H 2.494767 4.175354 2.750623 9.219743 3.726204 46 H 5.598212 6.905327 3.009057 9.657817 6.609833 47 H 6.609806 7.912015 3.469247 10.533495 7.714332 48 H 6.091961 6.954117 4.190640 11.341825 6.993235 11 12 13 14 15 11 C 0.000000 12 C 2.531575 0.000000 13 C 3.376046 1.552486 0.000000 14 C 4.805956 2.548599 1.563911 0.000000 15 C 5.890779 3.919954 2.559817 1.534958 0.000000 16 C 5.451231 2.975177 2.528029 1.506543 2.482006 17 C 7.220752 4.803869 4.829389 3.915838 4.668637 18 C 6.650560 4.389670 4.285508 3.674773 4.353224 19 C 10.296320 8.964655 8.949332 8.928051 9.276343 20 C 7.340533 5.364349 5.299859 4.940033 5.489462 21 C 8.317612 6.395609 6.534986 6.145965 6.776730 22 C 9.183321 7.473500 7.602255 7.343531 7.891858 23 C 9.180691 7.670323 7.643467 7.545179 7.941459 24 C 8.301352 6.833035 6.618719 6.603512 6.880544 25 C 7.338677 5.638672 5.365104 5.243274 5.570923 26 C 3.320310 2.514006 1.525383 2.537203 3.002347 27 C 3.697479 3.575926 2.534228 3.623191 3.669713 28 C 4.374891 4.712148 3.805374 4.767402 4.664334 29 C 4.720950 5.069206 4.345749 5.118870 5.105031 30 C 4.425724 4.383650 3.843539 4.416857 4.647675 31 C 3.734841 3.104455 2.557415 3.120897 3.623795 32 H 3.125890 4.450864 5.215018 6.606818 7.603476 33 H 1.080653 2.872558 3.575017 4.895495 5.922600 34 H 4.264925 2.626133 1.931646 2.530451 3.134969 35 H 4.953538 2.749669 2.165281 1.092523 2.155482 36 H 8.146418 5.765447 5.888827 4.951841 5.665392 37 H 8.562373 6.540433 6.817617 6.306434 7.051113 38 H 10.017244 8.331355 8.561343 8.274060 8.871530 39 H 8.547225 7.293453 6.963974 7.081372 7.223008 40 H 6.793690 5.154755 4.651388 4.618185 4.795742 41 H 3.943998 3.814534 2.726935 3.866748 3.822059 42 H 5.552330 6.115749 5.428479 6.169733 6.069808 43 H 5.091557 5.060431 4.688397 5.086582 5.358487 44 H 2.749386 1.090607 2.182951 2.834302 4.242043 45 H 3.304401 1.089771 2.178147 2.724713 4.170746 46 H 6.031755 4.209888 2.771570 2.165348 1.090870 47 H 6.853587 4.717301 3.512472 2.174526 1.092285 48 H 5.890551 4.247961 2.831167 2.175505 1.091313 16 17 18 19 20 16 C 0.000000 17 C 2.432639 0.000000 18 C 2.227881 1.363552 0.000000 19 C 7.739911 6.609519 5.703812 0.000000 20 C 3.596990 2.533631 1.473676 4.230272 0.000000 21 C 4.718157 3.030586 2.501726 3.718568 1.398065 22 C 5.972951 4.404908 3.772437 2.453170 2.418684 23 C 6.321283 5.199745 4.268836 1.435002 2.795274 24 C 5.538723 4.931719 3.761969 2.454863 2.417639 25 C 4.156977 3.752109 2.485896 3.721197 1.397234 26 C 3.870172 6.254999 5.773452 10.326155 6.786776 27 C 4.883231 7.254604 6.584500 10.584859 7.410596 28 C 6.133158 8.540281 7.932837 11.924786 8.788582 29 C 6.575754 8.986209 8.565223 12.957644 9.571042 30 C 5.866112 8.206641 7.965182 12.756832 9.104335 31 C 4.525595 6.848133 6.611594 11.506640 7.772129 32 H 6.705723 7.860025 6.949642 8.713639 7.007400 33 H 5.753849 7.665790 7.224233 11.229985 8.061183 34 H 2.501911 4.253965 3.239768 7.126944 3.833304 35 H 2.119433 4.259416 4.329518 9.804693 5.702576 36 H 3.491242 1.079042 2.202722 6.596482 2.929609 37 H 4.820997 2.746153 2.723517 4.584088 2.156325 38 H 6.861327 5.071937 4.646712 2.669178 3.402187 39 H 6.181177 5.869253 4.631473 2.672198 3.400803 40 H 3.774780 4.016347 2.681763 4.595454 2.145043 41 H 4.907598 7.164278 6.319491 9.836288 6.959949 42 H 7.639757 10.051911 9.641473 13.978082 10.641862 43 H 6.502755 8.753962 8.654161 13.637659 9.867993 44 H 3.411117 5.180502 5.030839 9.888512 6.143435 45 H 2.550572 3.935792 3.538279 8.132960 4.481691 46 H 2.770329 4.804399 4.207225 8.598986 5.108187 47 H 2.686744 4.466860 4.387944 9.429552 5.577884 48 H 3.436537 5.700071 5.409993 10.261096 6.539756 21 22 23 24 25 21 C 0.000000 22 C 1.383510 0.000000 23 C 2.406634 1.397443 0.000000 24 C 2.779968 2.417103 1.396626 0.000000 25 C 2.407152 2.781982 2.407905 1.384516 0.000000 26 C 8.047578 9.092087 9.058207 7.959579 6.748293 27 C 8.731164 9.644798 9.414155 8.203351 7.114852 28 C 10.111447 11.027477 10.776107 9.545217 8.478332 29 C 10.855488 11.870581 11.746460 10.571504 9.424206 30 C 10.322153 11.435213 11.472330 10.391952 9.158366 31 C 8.965930 10.100805 10.195467 9.165037 7.901903 32 H 7.758368 8.189712 7.923287 7.178813 6.690556 33 H 9.069436 10.017507 10.066292 9.165407 8.124349 34 H 5.148717 6.032718 5.875571 4.762503 3.586333 35 H 6.796467 8.065944 8.398469 7.545056 6.171757 36 H 2.930116 4.246059 5.259428 5.264846 4.269538 37 H 1.084349 2.132948 3.384789 3.864051 3.393789 38 H 2.146731 1.083843 2.151340 3.397805 3.865782 39 H 3.863822 3.397957 2.150586 1.083869 2.146763 40 H 3.386909 3.864844 3.390974 2.143094 1.082885 41 H 8.299567 9.099008 8.736618 7.473372 6.485622 42 H 11.932980 12.937727 12.785958 11.590953 10.464494 43 H 11.037623 12.202848 12.324428 11.291423 10.025440 44 H 7.096656 8.250662 8.566463 7.795306 6.565160 45 H 5.410532 6.511939 6.818566 6.106384 4.918641 46 H 6.462840 7.449275 7.327669 6.169585 4.939873 47 H 6.775718 7.929360 8.080743 7.113032 5.802041 48 H 7.840109 8.943885 8.947795 7.838071 6.555500 26 27 28 29 30 26 C 0.000000 27 C 1.392190 0.000000 28 C 2.403039 1.384226 0.000000 29 C 2.820505 2.425999 1.383552 0.000000 30 C 2.440614 2.784613 2.379850 1.388985 0.000000 31 C 1.392465 2.375437 2.716247 2.388671 1.381892 32 H 5.681561 5.678001 6.531965 7.312338 7.315928 33 H 3.134892 3.582311 3.993548 4.043264 3.641418 34 H 3.201849 3.612726 4.996272 5.878275 5.638144 35 H 2.756333 4.032447 4.984456 5.037173 4.084866 36 H 7.308518 8.329542 9.609562 10.024422 9.200389 37 H 8.338248 9.161458 10.526314 11.155459 10.498231 38 H 10.066255 10.664180 12.048209 12.860902 12.379154 39 H 8.190426 8.251732 9.542971 10.662708 10.623653 40 H 5.935277 6.186476 7.528608 8.524723 8.351114 41 H 2.143586 1.081381 2.146034 3.400788 3.865898 42 H 3.903313 3.398922 2.141394 1.083135 2.164586 43 H 3.405594 3.867424 3.378582 2.165161 1.083476 44 H 2.715481 3.954017 4.882170 4.934761 4.007055 45 H 3.459356 4.491291 5.709071 6.121539 5.411599 46 H 3.318645 3.653158 4.739031 5.445714 5.228161 47 H 4.013525 4.731564 5.646890 5.972052 5.421166 48 H 2.675874 3.199011 3.938874 4.252445 3.869237 31 32 33 34 35 31 C 0.000000 32 H 6.551292 0.000000 33 H 3.158470 4.156141 0.000000 34 H 4.438260 4.852622 4.858150 0.000000 35 H 2.818071 7.120821 4.846372 3.524632 0.000000 36 H 7.845259 8.661314 8.599979 5.291995 5.203970 37 H 9.121510 8.215693 9.252932 5.674339 6.803083 38 H 11.030043 8.935824 10.857267 7.053229 8.933740 39 H 9.470766 7.236759 9.431232 5.042755 8.086173 40 H 7.152018 6.347163 7.535554 2.805007 5.630506 41 H 3.362746 5.305382 4.103554 3.170026 4.517021 42 H 3.384120 8.104554 4.807232 6.929990 6.044560 43 H 2.131044 8.111539 4.183101 6.556717 4.551458 44 H 2.774992 5.155399 2.723778 3.626105 2.592970 45 H 4.087523 4.571835 3.804742 2.542214 3.015025 46 H 4.246527 7.347539 6.212288 2.705701 3.058876 47 H 4.440015 8.550427 6.863081 3.947215 2.522933 48 H 3.083067 7.884977 5.755471 3.800007 2.474338 36 37 38 39 40 36 H 0.000000 37 H 2.321455 0.000000 38 H 4.712486 2.460277 0.000000 39 H 6.276513 4.947857 4.290620 0.000000 40 H 4.735673 4.287440 4.948654 2.475247 0.000000 41 H 8.240224 8.841460 10.140597 7.419029 5.511895 42 H 11.085933 12.238031 13.933011 11.641923 9.545024 43 H 9.697797 11.129024 13.114464 11.576726 9.261263 44 H 6.077371 7.101885 9.055287 8.311387 6.124303 45 H 4.845125 5.502164 7.327242 6.681970 4.609410 46 H 5.812918 6.896067 8.475888 6.394507 4.055086 47 H 5.354431 6.962629 8.861563 7.530058 5.138885 48 H 6.693191 8.114072 9.933069 8.106363 5.717316 41 42 43 44 45 41 H 0.000000 42 H 4.281850 0.000000 43 H 4.948781 2.529276 0.000000 44 H 4.442208 5.932890 4.483316 0.000000 45 H 4.574115 7.178910 6.052538 1.772661 0.000000 46 H 3.493611 6.401833 6.062016 4.764978 4.393995 47 H 4.899134 6.887877 6.000337 4.939137 4.816677 48 H 3.559230 5.149570 4.565470 4.430311 4.734885 46 47 48 46 H 0.000000 47 H 1.774805 0.000000 48 H 1.770726 1.769498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316413 0.0724699 0.0653340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.8640836364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3003 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1281 222. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77600754 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00317 -24.79686 -24.78462 -19.22431 -14.49867 Alpha occ. eigenvalues -- -14.43305 -14.42938 -14.41742 -14.40043 -10.35677 Alpha occ. eigenvalues -- -10.35285 -10.34761 -10.34749 -10.32926 -10.31718 Alpha occ. eigenvalues -- -10.31452 -10.31247 -10.31131 -10.30741 -10.30582 Alpha occ. eigenvalues -- -10.29851 -10.29300 -10.29226 -10.29062 -10.28995 Alpha occ. eigenvalues -- -10.28434 -10.28306 -10.28157 -10.28006 -10.27758 Alpha occ. eigenvalues -- -10.25736 -8.06559 -6.03046 -6.02655 -6.02366 Alpha occ. eigenvalues -- -1.31236 -1.30591 -1.16917 -1.12269 -1.07175 Alpha occ. eigenvalues -- -0.99938 -0.99122 -0.96745 -0.96605 -0.92947 Alpha occ. eigenvalues -- -0.91157 -0.89875 -0.88518 -0.86166 -0.85036 Alpha occ. eigenvalues -- -0.83976 -0.82327 -0.81480 -0.75542 -0.74020 Alpha occ. eigenvalues -- -0.72494 -0.71170 -0.70631 -0.70235 -0.68217 Alpha occ. eigenvalues -- -0.67092 -0.66804 -0.63758 -0.63645 -0.61800 Alpha occ. eigenvalues -- -0.61246 -0.60851 -0.59562 -0.58988 -0.57501 Alpha occ. eigenvalues -- -0.56382 -0.55418 -0.55086 -0.54253 -0.53829 Alpha occ. eigenvalues -- -0.53281 -0.53048 -0.52047 -0.51459 -0.51282 Alpha occ. eigenvalues -- -0.50616 -0.50319 -0.50113 -0.49431 -0.49266 Alpha occ. eigenvalues -- -0.48546 -0.47727 -0.47328 -0.46758 -0.45296 Alpha occ. eigenvalues -- -0.45059 -0.44615 -0.44499 -0.43832 -0.43389 Alpha occ. eigenvalues -- -0.42796 -0.42642 -0.42094 -0.41260 -0.40638 Alpha occ. eigenvalues -- -0.40231 -0.39856 -0.36558 -0.36074 -0.35203 Alpha occ. eigenvalues -- -0.34834 -0.34751 -0.34512 -0.32861 -0.32349 Alpha occ. eigenvalues -- -0.32077 -0.29965 -0.28632 Alpha virt. eigenvalues -- -0.02206 0.01242 0.02395 0.03105 0.04407 Alpha virt. eigenvalues -- 0.05804 0.06046 0.08587 0.08684 0.10793 Alpha virt. eigenvalues -- 0.12799 0.13446 0.14700 0.15144 0.15729 Alpha virt. eigenvalues -- 0.16564 0.17276 0.18019 0.18241 0.18847 Alpha virt. eigenvalues -- 0.19858 0.20133 0.20401 0.20767 0.21407 Alpha virt. eigenvalues -- 0.21594 0.22197 0.22583 0.22782 0.23087 Alpha virt. eigenvalues -- 0.23779 0.24292 0.25149 0.25555 0.26282 Alpha virt. eigenvalues -- 0.27469 0.27986 0.28175 0.28829 0.30053 Alpha virt. eigenvalues -- 0.30150 0.31154 0.31950 0.32326 0.33290 Alpha virt. eigenvalues -- 0.34091 0.35117 0.35632 0.36033 0.37080 Alpha virt. eigenvalues -- 0.38043 0.38293 0.39414 0.40225 0.41549 Alpha virt. eigenvalues -- 0.42076 0.43924 0.44509 0.45217 0.45922 Alpha virt. eigenvalues -- 0.48696 0.49125 0.49976 0.51892 0.53025 Alpha virt. eigenvalues -- 0.54086 0.54603 0.54944 0.55777 0.56468 Alpha virt. eigenvalues -- 0.57029 0.57871 0.58240 0.58408 0.59261 Alpha virt. eigenvalues -- 0.59457 0.59933 0.60431 0.61306 0.61591 Alpha virt. eigenvalues -- 0.62043 0.62336 0.62690 0.63482 0.63671 Alpha virt. eigenvalues -- 0.63736 0.64184 0.64399 0.65027 0.65198 Alpha virt. eigenvalues -- 0.65498 0.65737 0.66150 0.67403 0.67793 Alpha virt. eigenvalues -- 0.68711 0.69127 0.70116 0.70577 0.71078 Alpha virt. eigenvalues -- 0.71130 0.71778 0.72204 0.73355 0.73912 Alpha virt. eigenvalues -- 0.75379 0.75653 0.75795 0.77032 0.77664 Alpha virt. eigenvalues -- 0.78000 0.79067 0.79523 0.80737 0.82003 Alpha virt. eigenvalues -- 0.82411 0.82817 0.83512 0.83977 0.84192 Alpha virt. eigenvalues -- 0.84674 0.85024 0.85118 0.85679 0.86808 Alpha virt. eigenvalues -- 0.87275 0.87424 0.87609 0.88133 0.89078 Alpha virt. eigenvalues -- 0.89229 0.89391 0.90119 0.90716 0.91456 Alpha virt. eigenvalues -- 0.92019 0.92384 0.93003 0.93329 0.94109 Alpha virt. eigenvalues -- 0.94481 0.94677 0.95694 0.96194 0.97103 Alpha virt. eigenvalues -- 0.97917 0.98094 0.99237 0.99740 1.00015 Alpha virt. eigenvalues -- 1.01028 1.01993 1.02228 1.03519 1.04140 Alpha virt. eigenvalues -- 1.05551 1.06397 1.07463 1.07617 1.07948 Alpha virt. eigenvalues -- 1.08859 1.10598 1.12479 1.14027 1.15604 Alpha virt. eigenvalues -- 1.16325 1.16780 1.17026 1.17692 1.18802 Alpha virt. eigenvalues -- 1.19706 1.20832 1.22277 1.23055 1.23782 Alpha virt. eigenvalues -- 1.25158 1.25866 1.26578 1.26913 1.28421 Alpha virt. eigenvalues -- 1.28939 1.29508 1.30689 1.32985 1.33681 Alpha virt. eigenvalues -- 1.34078 1.34884 1.35466 1.36920 1.38089 Alpha virt. eigenvalues -- 1.39753 1.40035 1.40715 1.41962 1.42154 Alpha virt. eigenvalues -- 1.43033 1.43292 1.44176 1.44681 1.45014 Alpha virt. eigenvalues -- 1.45176 1.45994 1.46833 1.47162 1.48791 Alpha virt. eigenvalues -- 1.49345 1.49771 1.50372 1.52052 1.53307 Alpha virt. eigenvalues -- 1.53560 1.54904 1.56110 1.56549 1.57169 Alpha virt. eigenvalues -- 1.57811 1.58728 1.59048 1.60211 1.60817 Alpha virt. eigenvalues -- 1.61715 1.63846 1.65717 1.66741 1.68898 Alpha virt. eigenvalues -- 1.70458 1.72887 1.73672 1.74408 1.76057 Alpha virt. eigenvalues -- 1.76548 1.79972 1.81831 1.82153 1.82806 Alpha virt. eigenvalues -- 1.83606 1.84366 1.84939 1.85934 1.86712 Alpha virt. eigenvalues -- 1.87147 1.87352 1.88734 1.88969 1.89949 Alpha virt. eigenvalues -- 1.90236 1.91108 1.91987 1.93125 1.93654 Alpha virt. eigenvalues -- 1.94025 1.94911 1.95548 1.96732 1.97783 Alpha virt. eigenvalues -- 1.98788 1.98961 2.00021 2.00544 2.00784 Alpha virt. eigenvalues -- 2.01097 2.01324 2.01831 2.02317 2.03386 Alpha virt. eigenvalues -- 2.03627 2.04008 2.04367 2.05118 2.05569 Alpha virt. eigenvalues -- 2.07418 2.07986 2.08945 2.10068 2.12026 Alpha virt. eigenvalues -- 2.12437 2.13564 2.13952 2.14185 2.15083 Alpha virt. eigenvalues -- 2.16423 2.17011 2.17480 2.18333 2.18521 Alpha virt. eigenvalues -- 2.18838 2.20683 2.21283 2.22387 2.23040 Alpha virt. eigenvalues -- 2.23773 2.25221 2.28136 2.29078 2.29857 Alpha virt. eigenvalues -- 2.30209 2.31201 2.31912 2.33700 2.34122 Alpha virt. eigenvalues -- 2.34752 2.35179 2.35949 2.36738 2.37235 Alpha virt. eigenvalues -- 2.37787 2.39105 2.39638 2.39978 2.40726 Alpha virt. eigenvalues -- 2.41771 2.41964 2.43195 2.43460 2.44272 Alpha virt. eigenvalues -- 2.46544 2.46643 2.47452 2.47565 2.48331 Alpha virt. eigenvalues -- 2.48429 2.50301 2.51190 2.51942 2.53080 Alpha virt. eigenvalues -- 2.54400 2.55679 2.56027 2.56539 2.57239 Alpha virt. eigenvalues -- 2.57796 2.58342 2.58896 2.60153 2.60983 Alpha virt. eigenvalues -- 2.62731 2.64324 2.64646 2.65030 2.66057 Alpha virt. eigenvalues -- 2.66344 2.67249 2.68770 2.69421 2.70164 Alpha virt. eigenvalues -- 2.70801 2.72034 2.72485 2.73010 2.73317 Alpha virt. eigenvalues -- 2.73755 2.76008 2.76221 2.77473 2.77808 Alpha virt. eigenvalues -- 2.78976 2.80520 2.81822 2.82568 2.82997 Alpha virt. eigenvalues -- 2.84831 2.85095 2.87241 2.88703 2.89249 Alpha virt. eigenvalues -- 2.90333 2.91091 2.92062 2.93619 2.95566 Alpha virt. eigenvalues -- 2.96812 2.98351 2.99035 3.00333 3.01677 Alpha virt. eigenvalues -- 3.03566 3.04398 3.09089 3.11038 3.13047 Alpha virt. eigenvalues -- 3.13302 3.14045 3.15305 3.15843 3.20057 Alpha virt. eigenvalues -- 3.21119 3.24882 3.25190 3.26829 3.28686 Alpha virt. eigenvalues -- 3.30265 3.32124 3.33392 3.36404 3.40298 Alpha virt. eigenvalues -- 3.43180 3.44061 3.45749 3.47057 3.53063 Alpha virt. eigenvalues -- 3.54148 3.55126 3.55711 3.56434 3.58639 Alpha virt. eigenvalues -- 3.59533 3.63852 3.65270 3.83435 3.86928 Alpha virt. eigenvalues -- 3.91345 4.01634 4.09575 4.11384 4.11778 Alpha virt. eigenvalues -- 4.15668 4.16705 4.18911 4.20693 4.20992 Alpha virt. eigenvalues -- 4.24425 4.28425 4.30497 4.32588 4.36623 Alpha virt. eigenvalues -- 4.39454 4.43810 4.46180 4.48617 4.49908 Alpha virt. eigenvalues -- 4.51204 4.53375 4.58918 4.69719 4.70397 Alpha virt. eigenvalues -- 4.74111 4.81759 4.92572 4.97568 5.36568 Alpha virt. eigenvalues -- 5.80493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320853 -0.000075 0.000000 -0.000372 -0.000009 -0.000003 2 F -0.000075 9.092831 0.000000 0.000020 -0.000012 -0.000001 3 F 0.000000 0.000000 9.079793 0.000000 -0.000000 -0.000000 4 O -0.000372 0.000020 0.000000 8.227562 -0.002644 0.002712 5 N -0.000009 -0.000012 -0.000000 -0.002644 6.658885 0.300985 6 N -0.000003 -0.000001 -0.000000 0.002712 0.300985 6.753443 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077192 -0.068802 8 N -0.085114 -0.000000 0.000000 -0.016306 -0.000002 -0.000052 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000361 -0.118656 0.491612 11 C 0.000000 -0.000001 -0.000001 0.000769 0.398104 -0.104086 12 C 0.001320 -0.007820 0.000000 -0.058248 0.253065 -0.051127 13 C 0.001252 0.002627 -0.000030 0.234785 -0.050321 -0.002436 14 C -0.053857 -0.008456 0.000000 -0.046290 0.003778 0.000005 15 C 0.000126 -0.000117 -0.000000 -0.006598 -0.000089 0.000000 16 C 0.321692 0.000297 -0.000000 -0.009957 0.000086 -0.000050 17 C 0.310680 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073738 0.000000 0.000000 0.000441 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004187 0.000000 0.000000 0.000081 -0.000000 -0.000004 21 C 0.000246 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000193 -0.063548 0.003562 -0.050165 -0.003839 -0.000024 27 C 0.000003 0.002791 -0.040521 -0.007585 0.000832 0.000020 28 C 0.000000 -0.000053 0.299198 0.000858 -0.000009 0.000001 29 C 0.000000 0.002794 -0.045470 -0.000003 0.000012 0.000000 30 C -0.000001 -0.044007 0.003294 -0.000065 -0.000002 0.000001 31 C -0.000029 0.288211 0.000112 0.003088 -0.001018 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005385 -0.048020 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.043230 0.003499 34 H 0.000977 0.000001 0.000000 0.286570 -0.000782 0.003326 35 H -0.002268 0.017243 0.000000 0.003562 0.000012 -0.000002 36 H -0.028717 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 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 0.000051 -0.000000 0.000000 0.000082 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.001003 0.016780 -0.000032 0.000004 42 H -0.000000 -0.000018 -0.001180 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000024 -0.000017 0.000000 0.000000 0.000000 44 H 0.000100 0.016010 -0.000000 0.003319 -0.031749 0.002941 45 H -0.000843 0.000137 -0.000000 -0.002288 -0.033822 0.005021 46 H 0.000133 -0.000005 0.000000 0.012197 -0.000002 -0.000000 47 H 0.002930 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000242 0.000050 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085114 -0.000000 -0.000000 0.000000 0.001320 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007820 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016306 -0.000000 0.000361 0.000769 -0.058248 5 N -0.077192 -0.000002 -0.000000 -0.118656 0.398104 0.253065 6 N -0.068802 -0.000052 -0.000000 0.491612 -0.104086 -0.051127 7 N 6.717395 0.000000 0.000000 0.466457 0.523563 0.005761 8 N 0.000000 6.921648 -0.000000 0.000000 -0.000003 -0.005912 9 N 0.000000 -0.000000 6.654727 -0.000000 -0.000000 0.000000 10 C 0.466457 0.000000 -0.000000 4.665302 -0.117921 0.007706 11 C 0.523563 -0.000003 -0.000000 -0.117921 4.663964 -0.037536 12 C 0.005761 -0.005912 0.000000 0.007706 -0.037536 5.022158 13 C 0.000030 -0.002661 -0.000000 0.000278 -0.003910 0.341217 14 C 0.000000 -0.058309 0.000000 0.000005 0.000121 -0.065729 15 C 0.000000 -0.005097 -0.000000 -0.000000 -0.000000 0.004872 16 C -0.000000 0.427975 0.000000 0.000001 -0.000009 -0.008138 17 C 0.000000 -0.101060 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000907 0.000141 0.004910 -0.003098 -0.003446 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 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 -0.000001 0.000071 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000060 0.000003 0.000003 42 H -0.005391 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.553020 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.550858 -0.020909 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.020909 0.545228 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.567501 -0.027461 -0.026119 47 H -0.000000 -0.000000 -0.000003 -0.027461 0.578157 -0.026773 48 H -0.000000 -0.000006 -0.000004 -0.026119 -0.026773 0.571239 Mulliken charges: 1 1 S 0.280876 2 F -0.298768 3 F -0.297737 4 O -0.592717 5 N -0.257735 6 N -0.288940 7 N -0.495391 8 N -0.508045 9 N -0.493868 10 C 0.197624 11 C 0.273468 12 C -0.076451 13 C 0.269517 14 C -0.121042 15 C -0.309551 16 C 0.085733 17 C -0.343106 18 C 0.255184 19 C 0.233506 20 C 0.096412 21 C -0.134227 22 C -0.093263 23 C 0.081160 24 C -0.089825 25 C -0.124783 26 C -0.011784 27 C -0.162265 28 C 0.345206 29 C -0.148090 30 C -0.137670 31 C 0.303755 32 H 0.130824 33 H 0.157054 34 H 0.337399 35 H 0.133731 36 H 0.173551 37 H 0.125247 38 H 0.138370 39 H 0.137930 40 H 0.132821 41 H 0.143050 42 H 0.134852 43 H 0.137529 44 H 0.152600 45 H 0.153295 46 H 0.128728 47 H 0.121207 48 H 0.124629 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280876 2 F -0.298768 3 F -0.297737 4 O -0.255318 5 N -0.257735 6 N -0.288940 7 N -0.495391 8 N -0.508045 9 N -0.493868 10 C 0.328448 11 C 0.430522 12 C 0.229443 13 C 0.269517 14 C 0.012688 15 C 0.065014 16 C 0.085733 17 C -0.169554 18 C 0.255184 19 C 0.233506 20 C 0.096412 21 C -0.008980 22 C 0.045107 23 C 0.081160 24 C 0.048105 25 C 0.008038 26 C -0.011784 27 C -0.019215 28 C 0.345206 29 C -0.013238 30 C -0.000141 31 C 0.303755 Electronic spatial extent (au): = 99887.3859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6527 Y= 0.8089 Z= -3.0970 Tot= 11.1232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.9708 YY= -189.7425 ZZ= -230.1091 XY= -87.0057 XZ= -81.0615 YZ= -7.4330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6367 YY= 16.8649 ZZ= -23.5016 XY= -87.0057 XZ= -81.0615 YZ= -7.4330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.3126 YYY= -4973.0959 ZZZ= -3855.7247 XYY= -907.5398 XXY= -1672.0478 XXZ= -1202.0856 XZZ= -916.8784 YZZ= -1555.0991 YYZ= -1191.8025 XYZ= -503.1535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4087.3238 YYYY= -91301.4204 ZZZZ= -58278.2413 XXXY= -2135.0954 XXXZ= -2743.0665 YYYX= -10710.9296 YYYZ= -26804.4462 ZZZX= -11599.1703 ZZZY= -23809.2554 XXYY= -16070.5134 XXZZ= -10756.8510 YYZZ= -21568.3194 XXYZ= -8424.8142 YYXZ= -4507.4175 ZZXY= -4927.5563 N-N= 3.121864083636D+03 E-N=-1.044414823771D+04 KE= 1.781629178048D+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 0.000966934 -0.000540750 0.000522483 2 9 0.001222329 -0.000378198 -0.000575172 3 9 0.002825126 -0.000855437 -0.001539106 4 8 0.003302498 0.000060356 0.000824353 5 7 0.001405633 0.002072272 -0.001979862 6 7 0.000733165 0.001260473 -0.001127808 7 7 0.002724060 0.000112696 0.001234883 8 7 0.001990622 0.000185922 -0.000583200 9 7 0.001057313 -0.000547426 0.000890462 10 6 0.002416868 0.000105657 0.001604817 11 6 -0.005099826 -0.002619013 -0.000261065 12 6 -0.002647026 -0.000993394 -0.000187290 13 6 -0.002191619 0.000708610 -0.000896326 14 6 -0.000044792 0.000376160 0.000119662 15 6 0.000172614 0.000203355 -0.000175771 16 6 -0.001722370 0.000444963 0.000199679 17 6 -0.000085140 -0.000039265 -0.000086301 18 6 -0.000503959 0.000270780 -0.000077219 19 6 -0.001569942 0.000874353 -0.001463596 20 6 -0.000327940 0.000001144 -0.000230035 21 6 -0.000732296 0.000484746 0.000831778 22 6 -0.000144309 -0.000075062 0.001376576 23 6 -0.000310851 0.000166838 -0.000221383 24 6 0.001513463 -0.000537572 -0.000687380 25 6 0.000493101 -0.000075368 -0.000262549 26 6 -0.000161977 0.000214703 0.000428334 27 6 0.000532133 0.000178358 -0.000403432 28 6 -0.003411191 0.000963773 0.002074977 29 6 0.000461459 -0.000125490 -0.000307069 30 6 -0.000146547 0.000023041 0.000034433 31 6 -0.000855481 0.000277904 0.000415921 32 1 0.000328797 0.000013075 0.000228110 33 1 -0.000263168 -0.000116657 0.000321294 34 1 -0.001627766 -0.001422970 0.000600857 35 1 0.000361527 -0.000325506 0.000139518 36 1 -0.000361150 0.000155396 0.000059378 37 1 0.000210103 -0.000313123 0.000128456 38 1 -0.000492814 0.000205377 -0.000137055 39 1 -0.000126474 0.000030643 -0.000416825 40 1 0.000311087 -0.000282653 0.000092672 41 1 -0.000055588 -0.000166406 -0.000453677 42 1 -0.000351731 0.000151026 -0.000043748 43 1 0.000216957 -0.000015459 -0.000201073 44 1 0.000470777 -0.000202887 0.000471439 45 1 -0.000444166 0.000203132 -0.000331852 46 1 -0.000046339 -0.000397042 0.000062128 47 1 0.000208081 0.000318249 0.000037981 48 1 -0.000200187 -0.000033327 -0.000051397 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099826 RMS 0.001034929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405290 RMS 0.000656671 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00304 0.00430 0.00679 Eigenvalues --- 0.01104 0.01114 0.01243 0.01460 0.01626 Eigenvalues --- 0.01626 0.01657 0.01685 0.01715 0.01811 Eigenvalues --- 0.02035 0.02122 0.02128 0.02177 0.02183 Eigenvalues --- 0.02203 0.02212 0.02213 0.02222 0.02238 Eigenvalues --- 0.02241 0.02243 0.02253 0.02265 0.02269 Eigenvalues --- 0.02273 0.02285 0.02298 0.02302 0.02384 Eigenvalues --- 0.02478 0.02541 0.02574 0.03984 0.04216 Eigenvalues --- 0.04666 0.04988 0.05380 0.05556 0.05619 Eigenvalues --- 0.05813 0.05952 0.07287 0.09570 0.12869 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16277 Eigenvalues --- 0.16670 0.17328 0.17845 0.22000 0.22026 Eigenvalues --- 0.22382 0.22968 0.23133 0.23501 0.23680 Eigenvalues --- 0.23973 0.24000 0.24603 0.24977 0.24994 Eigenvalues --- 0.24994 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26502 0.27441 0.28970 Eigenvalues --- 0.29854 0.30993 0.31701 0.32903 0.34523 Eigenvalues --- 0.34550 0.34661 0.34712 0.34743 0.34839 Eigenvalues --- 0.35304 0.35474 0.35531 0.35534 0.35578 Eigenvalues --- 0.35618 0.35648 0.35828 0.35916 0.35929 Eigenvalues --- 0.36110 0.38982 0.40279 0.42179 0.42771 Eigenvalues --- 0.43203 0.43551 0.45185 0.46063 0.46065 Eigenvalues --- 0.47023 0.47085 0.47177 0.47231 0.47426 Eigenvalues --- 0.48240 0.48380 0.48591 0.49945 0.51853 Eigenvalues --- 0.52622 0.53159 0.54184 0.56910 0.59043 Eigenvalues --- 0.62561 0.64676 1.29989 RFO step: Lambda=-6.78041355D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05115629 RMS(Int)= 0.00051502 Iteration 2 RMS(Cart)= 0.00088452 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00051 0.00000 -0.00165 -0.00165 3.28303 R2 3.25005 -0.00072 0.00000 -0.00228 -0.00228 3.24777 R3 2.56806 -0.00139 0.00000 -0.00261 -0.00261 2.56544 R4 2.53473 0.00332 0.00000 0.00582 0.00582 2.54055 R5 2.65062 0.00238 0.00000 0.00526 0.00526 2.65587 R6 1.84008 0.00128 0.00000 0.00243 0.00243 1.84251 R7 2.55446 0.00160 0.00000 0.00262 0.00262 2.55708 R8 2.54578 -0.00281 0.00000 -0.00525 -0.00525 2.54053 R9 2.72961 0.00236 0.00000 0.00603 0.00603 2.73564 R10 2.48877 0.00028 0.00000 0.00048 0.00048 2.48925 R11 2.56688 0.00014 0.00000 0.00057 0.00057 2.56745 R12 2.48499 0.00441 0.00000 0.00710 0.00710 2.49209 R13 2.45441 0.00079 0.00000 0.00122 0.00122 2.45564 R14 2.61004 0.00049 0.00000 0.00108 0.00108 2.61112 R15 2.18581 0.00148 0.00000 0.00114 0.00114 2.18696 R16 2.04193 0.00040 0.00000 0.00111 0.00111 2.04304 R17 2.04214 -0.00014 0.00000 -0.00038 -0.00038 2.04176 R18 2.93377 -0.00014 0.00000 -0.00052 -0.00052 2.93325 R19 2.06095 -0.00060 0.00000 -0.00173 -0.00173 2.05922 R20 2.05937 -0.00031 0.00000 -0.00088 -0.00088 2.05849 R21 2.95536 -0.00081 0.00000 -0.00306 -0.00306 2.95230 R22 2.88256 0.00064 0.00000 0.00214 0.00214 2.88470 R23 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 R24 2.84695 -0.00020 0.00000 -0.00061 -0.00061 2.84634 R25 2.06457 -0.00050 0.00000 -0.00145 -0.00145 2.06312 R26 2.06145 0.00019 0.00000 0.00054 0.00054 2.06198 R27 2.06412 -0.00034 0.00000 -0.00099 -0.00099 2.06313 R28 2.06228 0.00004 0.00000 0.00012 0.00012 2.06240 R29 2.57674 0.00013 0.00000 0.00022 0.00022 2.57696 R30 2.03909 0.00020 0.00000 0.00056 0.00056 2.03965 R31 2.78484 -0.00011 0.00000 -0.00031 -0.00031 2.78453 R32 2.71176 -0.00083 0.00000 -0.00206 -0.00206 2.70970 R33 2.64196 0.00095 0.00000 0.00206 0.00206 2.64402 R34 2.64039 0.00113 0.00000 0.00245 0.00245 2.64284 R35 2.61446 -0.00019 0.00000 -0.00039 -0.00039 2.61407 R36 2.04912 -0.00025 0.00000 -0.00070 -0.00070 2.04842 R37 2.64078 0.00093 0.00000 0.00202 0.00202 2.64281 R38 2.04817 -0.00006 0.00000 -0.00016 -0.00016 2.04801 R39 2.63924 0.00075 0.00000 0.00162 0.00162 2.64086 R40 2.61636 -0.00031 0.00000 -0.00064 -0.00064 2.61571 R41 2.04822 0.00003 0.00000 0.00009 0.00009 2.04831 R42 2.04636 -0.00005 0.00000 -0.00013 -0.00013 2.04622 R43 2.63086 0.00055 0.00000 0.00119 0.00119 2.63205 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63150 R45 2.61581 -0.00021 0.00000 -0.00044 -0.00044 2.61536 R46 2.04351 -0.00013 0.00000 -0.00036 -0.00036 2.04315 R47 2.61453 -0.00017 0.00000 -0.00038 -0.00038 2.61415 R48 2.62480 -0.00022 0.00000 -0.00048 -0.00048 2.62432 R49 2.04683 0.00005 0.00000 0.00014 0.00014 2.04697 R50 2.61140 0.00021 0.00000 0.00044 0.00044 2.61184 R51 2.04747 -0.00009 0.00000 -0.00026 -0.00026 2.04721 A1 1.56052 0.00032 0.00000 0.00082 0.00082 1.56135 A2 1.87404 -0.00160 0.00000 -0.00994 -0.00994 1.86410 A3 1.90944 -0.00041 0.00000 -0.00244 -0.00244 1.90700 A4 2.10201 0.00158 0.00000 0.00671 0.00671 2.10872 A5 2.27093 -0.00117 0.00000 -0.00424 -0.00424 2.26669 A6 1.78823 0.00206 0.00000 0.00761 0.00761 1.79584 A7 1.78706 0.00079 0.00000 0.00485 0.00485 1.79190 A8 1.96226 -0.00088 0.00000 -0.00306 -0.00306 1.95920 A9 2.01023 -0.00211 0.00000 -0.00870 -0.00869 2.00154 A10 2.12337 0.00104 0.00000 0.00422 0.00422 2.12759 A11 2.14956 0.00108 0.00000 0.00448 0.00448 2.15404 A12 1.92981 -0.00032 0.00000 -0.00131 -0.00132 1.92849 A13 2.14564 -0.00019 0.00000 -0.00154 -0.00154 2.14411 A14 2.20772 0.00051 0.00000 0.00284 0.00284 2.21056 A15 1.96745 -0.00086 0.00000 -0.00354 -0.00354 1.96391 A16 1.90700 -0.00013 0.00000 -0.00382 -0.00382 1.90318 A17 1.84983 0.00069 0.00000 0.00666 0.00667 1.85650 A18 1.92221 0.00057 0.00000 0.00200 0.00199 1.92420 A19 1.91647 0.00008 0.00000 0.00163 0.00163 1.91810 A20 1.89859 -0.00034 0.00000 -0.00287 -0.00287 1.89572 A21 1.92119 0.00001 0.00000 -0.00324 -0.00328 1.91791 A22 1.92370 -0.00074 0.00000 -0.00770 -0.00774 1.91596 A23 1.86440 0.00061 0.00000 0.00819 0.00821 1.87261 A24 1.91516 -0.00006 0.00000 -0.00340 -0.00343 1.91173 A25 1.91163 -0.00036 0.00000 0.00037 0.00038 1.91201 A26 1.92723 0.00056 0.00000 0.00607 0.00608 1.93331 A27 1.94406 0.00048 0.00000 0.00096 0.00094 1.94500 A28 1.93430 -0.00133 0.00000 -0.01034 -0.01034 1.92396 A29 1.88282 0.00040 0.00000 0.00476 0.00476 1.88758 A30 1.90901 0.00054 0.00000 0.00094 0.00092 1.90993 A31 1.90382 -0.00041 0.00000 0.00042 0.00041 1.90422 A32 1.88862 0.00033 0.00000 0.00355 0.00356 1.89218 A33 1.91899 0.00041 0.00000 0.00327 0.00327 1.92226 A34 1.93020 -0.00039 0.00000 -0.00355 -0.00355 1.92665 A35 1.93257 0.00009 0.00000 0.00093 0.00093 1.93350 A36 1.89841 -0.00010 0.00000 -0.00139 -0.00139 1.89703 A37 1.89325 -0.00002 0.00000 0.00202 0.00201 1.89526 A38 1.88953 0.00001 0.00000 -0.00129 -0.00129 1.88824 A39 1.98287 0.00027 0.00000 0.00130 0.00129 1.98416 A40 2.13324 0.00109 0.00000 0.00435 0.00433 2.13757 A41 2.16676 -0.00136 0.00000 -0.00541 -0.00543 2.16134 A42 1.92869 -0.00017 0.00000 -0.00100 -0.00100 1.92769 A43 2.11296 -0.00025 0.00000 -0.00156 -0.00156 2.11140 A44 2.24124 0.00042 0.00000 0.00264 0.00264 2.24388 A45 1.99036 0.00046 0.00000 0.00195 0.00195 1.99231 A46 2.08556 -0.00014 0.00000 -0.00062 -0.00062 2.08494 A47 2.20715 -0.00031 0.00000 -0.00130 -0.00130 2.20586 A48 2.11470 -0.00037 0.00000 -0.00152 -0.00152 2.11318 A49 2.09345 -0.00009 0.00000 -0.00043 -0.00043 2.09302 A50 2.07503 0.00046 0.00000 0.00196 0.00196 2.07699 A51 2.10851 -0.00029 0.00000 -0.00116 -0.00116 2.10735 A52 2.09567 0.00042 0.00000 0.00228 0.00228 2.09795 A53 2.07882 -0.00012 0.00000 -0.00107 -0.00107 2.07775 A54 2.09188 -0.00052 0.00000 -0.00219 -0.00219 2.08969 A55 2.10216 -0.00030 0.00000 -0.00238 -0.00238 2.09979 A56 2.08910 0.00082 0.00000 0.00458 0.00457 2.09368 A57 2.09458 -0.00040 0.00000 -0.00168 -0.00168 2.09290 A58 2.09797 -0.00072 0.00000 -0.00296 -0.00296 2.09501 A59 2.09063 0.00113 0.00000 0.00464 0.00464 2.09527 A60 2.09347 -0.00080 0.00000 -0.00351 -0.00351 2.08996 A61 2.08903 0.00084 0.00000 0.00449 0.00449 2.09352 A62 2.10068 -0.00004 0.00000 -0.00098 -0.00099 2.09969 A63 2.10678 0.00004 0.00000 0.00027 0.00027 2.10705 A64 2.08043 0.00041 0.00000 0.00249 0.00249 2.08293 A65 2.09596 -0.00044 0.00000 -0.00277 -0.00277 2.09318 A66 2.10358 0.00086 0.00000 0.00337 0.00336 2.10695 A67 2.13583 -0.00029 0.00000 -0.00121 -0.00121 2.13462 A68 2.04359 -0.00057 0.00000 -0.00212 -0.00212 2.04147 A69 2.09236 0.00003 0.00000 0.00019 0.00018 2.09255 A70 2.08746 0.00035 0.00000 0.00218 0.00218 2.08964 A71 2.10334 -0.00038 0.00000 -0.00233 -0.00234 2.10100 A72 2.07182 -0.00056 0.00000 -0.00220 -0.00220 2.06962 A73 2.07422 0.00011 0.00000 0.00047 0.00047 2.07469 A74 2.13715 0.00045 0.00000 0.00172 0.00173 2.13887 A75 2.06415 -0.00032 0.00000 -0.00156 -0.00156 2.06259 A76 2.09424 0.00055 0.00000 0.00320 0.00320 2.09744 A77 2.12480 -0.00023 0.00000 -0.00164 -0.00164 2.12316 A78 2.07865 0.00006 0.00000 0.00024 0.00024 2.07889 A79 2.12529 -0.00031 0.00000 -0.00190 -0.00190 2.12339 A80 2.07925 0.00026 0.00000 0.00166 0.00166 2.08091 A81 2.07981 -0.00039 0.00000 -0.00163 -0.00163 2.07818 A82 2.05290 0.00004 0.00000 0.00009 0.00009 2.05299 A83 2.15047 0.00036 0.00000 0.00153 0.00153 2.15200 A84 3.13959 0.00011 0.00000 0.00632 0.00632 3.14592 A85 3.14457 -0.00013 0.00000 -0.00775 -0.00775 3.13682 D1 -0.00123 -0.00003 0.00000 -0.00263 -0.00263 -0.00387 D2 3.11466 0.00008 0.00000 0.00720 0.00723 3.12189 D3 0.00742 0.00002 0.00000 0.00158 0.00159 0.00900 D4 -3.11022 -0.00006 0.00000 -0.00203 -0.00202 -3.11224 D5 1.17304 0.00079 0.00000 0.05026 0.05027 1.22331 D6 -0.94187 0.00134 0.00000 0.06162 0.06159 -0.88027 D7 -3.03606 0.00072 0.00000 0.05371 0.05372 -2.98234 D8 0.00367 0.00000 0.00000 -0.00021 -0.00021 0.00346 D9 3.10638 -0.00002 0.00000 0.00031 0.00031 3.10669 D10 -0.00550 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-0.00166 0.00970 D29 3.13798 0.00003 0.00000 0.00081 0.00081 3.13879 D30 0.87194 0.00089 0.00000 0.06012 0.06012 0.93207 D31 2.99195 -0.00007 0.00000 0.04625 0.04625 3.03820 D32 -1.17297 0.00036 0.00000 0.05184 0.05184 -1.12113 D33 3.00668 0.00053 0.00000 0.05418 0.05418 3.06086 D34 -1.15650 -0.00043 0.00000 0.04031 0.04031 -1.11619 D35 0.96176 -0.00001 0.00000 0.04590 0.04590 1.00766 D36 -1.18614 0.00051 0.00000 0.05291 0.05291 -1.13323 D37 0.93387 -0.00045 0.00000 0.03904 0.03904 0.97291 D38 3.05213 -0.00002 0.00000 0.04463 0.04463 3.09676 D39 -1.03220 -0.00047 0.00000 -0.02543 -0.02541 -1.05761 D40 1.09747 -0.00037 0.00000 -0.03080 -0.03078 1.06669 D41 -3.12107 -0.00050 0.00000 -0.02953 -0.02952 3.13260 D42 3.13249 0.00004 0.00000 -0.01422 -0.01423 3.11826 D43 -1.02102 0.00013 0.00000 -0.01959 -0.01960 -1.04062 D44 1.04362 0.00001 0.00000 -0.01832 -0.01834 1.02529 D45 1.02362 0.00017 0.00000 -0.01636 -0.01637 1.00726 D46 -3.12989 0.00026 0.00000 -0.02174 -0.02173 3.13156 D47 -1.06524 0.00014 0.00000 -0.02046 -0.02047 -1.08571 D48 -0.02402 -0.00000 0.00000 0.02299 0.02301 -0.00102 D49 3.13876 -0.00003 0.00000 0.02098 0.02100 -3.12343 D50 2.05626 0.00016 0.00000 0.02404 0.02404 2.08031 D51 -1.06414 0.00014 0.00000 0.02203 0.02203 -1.04210 D52 -2.11596 0.00021 0.00000 0.02392 0.02391 -2.09205 D53 1.04683 0.00019 0.00000 0.02191 0.02190 1.06873 D54 0.99416 -0.00034 0.00000 0.00235 0.00235 0.99651 D55 3.09096 -0.00045 0.00000 0.00047 0.00046 3.09142 D56 -1.09771 -0.00064 0.00000 -0.00286 -0.00287 -1.10058 D57 -1.15008 0.00064 0.00000 0.01416 0.01417 -1.13591 D58 0.94672 0.00053 0.00000 0.01227 0.01228 0.95900 D59 3.04123 0.00035 0.00000 0.00895 0.00895 3.05018 D60 3.07053 0.00018 0.00000 0.00908 0.00909 3.07962 D61 -1.11585 0.00007 0.00000 0.00720 0.00720 -1.10866 D62 0.97866 -0.00012 0.00000 0.00387 0.00387 0.98253 D63 2.37697 0.00008 0.00000 0.02513 0.02512 2.40209 D64 -0.79307 0.00023 0.00000 0.03612 0.03611 -0.75695 D65 -1.75618 0.00017 0.00000 0.02006 0.02006 -1.73612 D66 1.35696 0.00032 0.00000 0.03105 0.03105 1.38802 D67 0.31586 0.00016 0.00000 0.02315 0.02316 0.33901 D68 -2.85418 0.00031 0.00000 0.03415 0.03415 -2.82004 D69 -0.01204 -0.00001 0.00000 -0.00036 -0.00036 -0.01240 D70 -3.13743 -0.00005 0.00000 -0.00304 -0.00304 -3.14047 D71 3.10336 0.00006 0.00000 0.00351 0.00352 3.10688 D72 -0.02203 0.00002 0.00000 0.00084 0.00084 -0.02119 D73 2.84289 -0.00002 0.00000 -0.00029 -0.00029 2.84260 D74 -0.30290 0.00002 0.00000 0.00141 0.00141 -0.30149 D75 -0.31570 0.00003 0.00000 0.00254 0.00254 -0.31317 D76 2.82169 0.00006 0.00000 0.00424 0.00424 2.82593 D77 3.12498 0.00005 0.00000 0.00246 0.00246 3.12744 D78 -0.03731 0.00011 0.00000 0.00534 0.00534 -0.03197 D79 -0.01245 0.00002 0.00000 0.00078 0.00078 -0.01167 D80 3.10844 0.00008 0.00000 0.00365 0.00365 3.11209 D81 -3.12799 -0.00006 0.00000 -0.00277 -0.00277 -3.13075 D82 0.00774 -0.00009 0.00000 -0.00423 -0.00423 0.00351 D83 0.00950 -0.00003 0.00000 -0.00111 -0.00111 0.00839 D84 -3.13796 -0.00006 0.00000 -0.00257 -0.00257 -3.14053 D85 0.00644 0.00001 0.00000 0.00041 0.00041 0.00685 D86 3.13831 0.00003 0.00000 0.00118 0.00118 3.13949 D87 -3.11464 -0.00006 0.00000 -0.00248 -0.00248 -3.11712 D88 0.01723 -0.00004 0.00000 -0.00171 -0.00171 0.01552 D89 3.14143 -0.00003 0.00000 -0.00135 -0.00135 3.14008 D90 0.00265 -0.00003 0.00000 -0.00129 -0.00129 0.00137 D91 0.00949 -0.00004 0.00000 -0.00208 -0.00208 0.00741 D92 -3.12929 -0.00004 0.00000 -0.00201 -0.00202 -3.13130 D93 3.13886 0.00002 0.00000 0.00102 0.00102 3.13988 D94 -0.00076 0.00006 0.00000 0.00251 0.00251 0.00174 D95 -0.00556 0.00002 0.00000 0.00096 0.00096 -0.00460 D96 3.13800 0.00006 0.00000 0.00245 0.00245 3.14045 D97 -0.00059 0.00001 0.00000 0.00024 0.00024 -0.00035 D98 -3.13627 0.00004 0.00000 0.00170 0.00170 -3.13458 D99 3.13901 -0.00003 0.00000 -0.00125 -0.00124 3.13777 D100 0.00334 0.00000 0.00000 0.00021 0.00021 0.00355 D101 -3.12329 -0.00003 0.00000 -0.00173 -0.00173 -3.12502 D102 0.01154 0.00011 0.00000 0.00415 0.00415 0.01569 D103 -0.00180 -0.00000 0.00000 0.00018 0.00018 -0.00162 D104 3.13303 0.00013 0.00000 0.00606 0.00607 3.13910 D105 -0.01582 0.00008 0.00000 0.00358 0.00358 -0.01225 D106 3.12174 0.00004 0.00000 0.00182 0.00182 3.12356 D107 -3.13691 0.00004 0.00000 0.00157 0.00157 -3.13534 D108 0.00066 0.00000 0.00000 -0.00019 -0.00019 0.00047 D109 -3.13993 -0.00003 0.00000 -0.00123 -0.00123 -3.14116 D110 0.00179 -0.00000 0.00000 -0.00013 -0.00014 0.00165 D111 0.00849 -0.00017 0.00000 -0.00717 -0.00717 0.00132 D112 -3.13298 -0.00014 0.00000 -0.00608 -0.00608 -3.13906 D113 3.14122 0.00003 0.00000 0.00117 0.00117 -3.14079 D114 -0.00179 0.00004 0.00000 0.00168 0.00168 -0.00011 D115 -0.00049 0.00000 0.00000 0.00008 0.00008 -0.00042 D116 3.13968 0.00001 0.00000 0.00058 0.00058 3.14026 D117 -0.00068 -0.00000 0.00000 -0.00007 -0.00007 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00074 -0.00074 3.14125 D119 -3.14083 -0.00001 0.00000 -0.00059 -0.00059 -3.14142 D120 0.00184 -0.00003 0.00000 -0.00126 -0.00125 0.00059 D121 3.13822 -0.00004 0.00000 -0.00160 -0.00160 3.13662 D122 0.00060 0.00000 0.00000 0.00014 0.00013 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00096 -0.00096 -0.00538 D124 3.14114 0.00002 0.00000 0.00078 0.00078 -3.14127 Item Value Threshold Converged? Maximum Force 0.004405 0.000002 NO RMS Force 0.000657 0.000001 NO Maximum Displacement 0.208704 0.000006 NO RMS Displacement 0.051148 0.000004 NO Predicted change in Energy=-3.545998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995901 7.887392 6.659830 2 9 0 -1.971220 10.861490 2.833577 3 9 0 2.362107 9.362244 -0.049005 4 8 0 1.051226 8.391162 4.471918 5 7 0 1.112288 11.166780 5.105364 6 7 0 2.110869 10.886564 5.974456 7 7 0 2.727677 12.546912 4.582197 8 7 0 -0.498946 7.384357 6.478983 9 7 0 3.808504 4.325343 11.977638 10 6 0 3.053161 11.737632 5.623837 11 6 0 1.503543 12.157011 4.284546 12 6 0 -0.120916 10.408791 5.123112 13 6 0 -0.075886 9.177820 4.178636 14 6 0 -1.374938 8.329840 4.363403 15 6 0 -1.391139 7.116207 3.423757 16 6 0 -1.492341 7.860716 5.789877 17 6 0 -2.201033 7.204680 8.022120 18 6 0 -0.878014 7.011162 7.754227 19 6 0 3.013878 4.779534 11.269406 20 6 0 0.126194 6.445757 8.672442 21 6 0 -0.107907 6.385887 10.050575 22 6 0 0.832687 5.838462 10.904474 23 6 0 2.035317 5.346116 10.387642 24 6 0 2.284663 5.409299 9.014035 25 6 0 1.335008 5.955592 8.168069 26 6 0 0.062625 9.647978 2.732947 27 6 0 1.167325 9.280982 1.968162 28 6 0 1.285322 9.733087 0.665431 29 6 0 0.340079 10.551157 0.073036 30 6 0 -0.765955 10.926199 0.824440 31 6 0 -0.881095 10.471647 2.124593 32 1 0 4.003551 11.781235 6.137352 33 1 0 0.870684 12.556959 3.505504 34 1 0 0.887414 7.976023 5.338796 35 1 0 -2.232140 8.967416 4.138388 36 1 0 -2.746415 6.969833 8.923437 37 1 0 -1.026333 6.785015 10.465542 38 1 0 0.644891 5.797425 11.971050 39 1 0 3.217760 5.028184 8.615340 40 1 0 1.522351 6.000105 7.102513 41 1 0 1.928737 8.644377 2.397068 42 1 0 0.471784 10.883584 -0.949457 43 1 0 -1.540059 11.565234 0.416987 44 1 0 -0.945845 11.065395 4.847809 45 1 0 -0.265372 10.081583 6.152023 46 1 0 -0.506814 6.499406 3.591518 47 1 0 -2.280487 6.508683 3.602425 48 1 0 -1.400246 7.434751 2.379942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.953326 0.000000 3 F 8.711596 5.416156 0.000000 4 O 4.628172 4.233422 4.806262 0.000000 5 N 5.481602 3.842166 5.602314 2.847637 0.000000 6 N 5.961868 5.150650 6.218421 3.099597 1.353147 7 N 7.667271 5.289419 5.632387 4.482512 2.188139 8 N 2.553533 5.248526 7.396775 2.728552 4.334700 9 N 9.341692 12.638840 13.118788 8.970468 10.064939 10 C 7.244915 5.813569 6.188793 4.066144 2.088463 11 C 6.642034 3.982168 5.227573 3.797541 1.344389 12 C 4.121225 2.978344 5.831935 2.422560 1.447637 13 C 4.043268 2.869881 4.883725 1.405428 2.495303 14 C 2.845498 3.017477 5.873730 2.429364 3.845130 15 C 3.693528 3.835616 5.584945 2.947761 5.049959 16 C 1.737303 4.239538 7.155690 2.913438 4.264118 17 C 1.718646 6.351854 9.519474 4.958715 5.931592 18 C 2.539868 6.342942 8.770199 4.049681 5.314784 19 C 8.186844 11.532762 12.228346 7.943658 9.077905 20 C 3.984520 7.615129 9.464082 4.720666 5.998707 21 C 4.700232 8.694137 10.814859 6.040375 6.985765 22 C 6.072331 9.911210 11.607535 6.924003 7.880281 23 C 6.757797 10.175244 11.187479 6.725811 7.914201 24 C 6.290277 9.275613 9.887895 5.571688 7.056966 25 C 4.976284 7.965913 8.954357 4.435545 6.048656 26 C 5.279645 2.370499 3.620569 2.362401 3.006146 27 C 6.425441 3.619035 2.345862 2.659709 3.660779 28 C 7.593964 4.071759 1.344399 4.042884 4.668879 29 C 7.849221 3.613724 2.348831 4.951916 5.128316 30 C 6.946854 2.343818 3.604669 4.799235 4.681024 31 C 5.631976 1.357575 4.058776 3.684049 3.652640 32 H 8.026663 6.889031 6.842286 4.794006 3.130808 33 H 6.834114 3.376762 5.006504 4.280236 2.133196 34 H 4.102819 4.772194 5.755409 0.975014 3.207178 35 H 2.847359 2.314762 6.228744 3.350194 4.117941 36 H 2.455214 7.268585 10.598366 6.021485 6.861606 37 H 4.424689 8.703869 11.343691 6.543660 7.246038 38 H 6.769962 10.769503 12.654583 7.945411 8.728463 39 H 7.113977 9.715027 9.725589 5.759464 7.378028 40 H 4.916546 7.352681 7.946910 3.585964 5.554393 41 H 6.557151 4.507305 2.585810 2.266969 3.789983 42 H 8.882750 4.503344 2.588167 5.994933 6.095187 43 H 7.390473 2.553637 4.505243 5.764716 5.401350 44 H 4.193549 2.269383 6.149964 3.358737 2.076662 45 H 3.539510 3.811857 6.773024 2.722812 2.042326 46 H 4.187672 4.663340 5.447931 2.604099 5.166972 47 H 3.429341 4.430994 6.559682 3.924290 5.955469 48 H 4.590037 3.503475 4.875480 3.361666 5.260113 6 7 8 9 10 6 N 0.000000 7 N 2.252908 0.000000 8 N 4.396719 6.376588 0.000000 9 N 9.053717 11.111029 7.625412 0.000000 10 C 1.317257 1.358635 5.683286 9.792006 0.000000 11 C 2.199699 1.318758 5.621720 11.217466 2.090668 12 C 2.435964 3.602587 3.335939 9.971620 3.477256 13 C 3.305551 4.401546 2.947386 9.972936 4.293271 14 C 4.613370 5.887531 2.477292 10.043936 5.727984 15 C 5.743319 6.913696 3.194106 10.392020 6.778623 16 C 4.708816 6.420863 1.299468 8.881791 5.976591 17 C 6.028407 8.041436 2.304486 7.749274 7.342069 18 C 5.207662 7.328527 1.381743 6.856696 6.506321 19 C 8.133126 10.253431 6.486385 1.157287 8.960420 20 C 5.562269 7.792427 2.466381 5.383297 6.772376 21 C 6.464813 8.712172 3.729092 4.826768 7.630828 22 C 7.170925 9.410924 4.873194 3.506665 8.222886 23 C 7.083678 9.275454 5.084736 2.591188 8.036251 24 C 6.266553 8.413263 4.251568 3.504282 7.220238 25 C 5.452374 7.631744 2.873633 4.825838 6.546538 26 C 4.029489 4.350408 4.412723 11.306032 4.654804 27 C 4.417981 4.464771 5.169250 11.477099 4.791186 28 C 5.495252 5.033792 6.519013 12.789691 5.632872 29 C 6.170491 5.478704 7.195050 13.874808 6.291258 30 C 5.899183 5.380791 6.677559 13.743756 6.186945 31 C 4.893409 4.834230 5.351458 12.524052 5.415330 32 H 2.099813 2.152353 6.302517 9.472978 1.081129 33 H 3.228623 2.146577 6.121542 12.172402 3.149895 34 H 3.220583 4.985182 1.889997 8.120003 4.349875 35 H 5.090776 6.132662 3.314878 10.931243 6.149395 36 H 6.901485 8.939568 3.346387 7.699898 8.200876 37 H 6.843580 9.050183 4.065711 5.631347 8.038209 38 H 8.000473 10.221973 5.830053 3.489343 9.020695 39 H 6.520743 8.546210 4.891777 3.485401 7.347984 40 H 5.049391 7.117970 2.527961 5.638987 6.119565 41 H 4.225906 4.543443 4.913586 10.675904 4.609186 42 H 7.115278 6.201202 8.268532 14.874610 7.113445 43 H 6.683960 6.043694 7.437166 14.651682 6.945407 44 H 3.262639 3.969913 4.050986 10.902596 4.128701 45 H 2.515164 4.183366 2.726992 9.147052 3.746218 46 H 5.637181 6.929337 3.020042 9.678612 6.651523 47 H 6.639005 7.905813 3.495036 10.582390 7.737946 48 H 6.096185 6.929926 4.197263 11.354087 6.990742 11 12 13 14 15 11 C 0.000000 12 C 2.529493 0.000000 13 C 3.373631 1.552208 0.000000 14 C 4.789479 2.543967 1.562289 0.000000 15 C 5.876210 3.916935 2.559294 1.534960 0.000000 16 C 5.449724 2.969523 2.517381 1.506217 2.482551 17 C 7.226266 4.795567 4.814758 3.915945 4.669978 18 C 6.647575 4.363467 4.257072 3.671993 4.362029 19 C 10.271151 8.904628 8.897785 8.919600 9.296151 20 C 7.332745 5.325828 5.263012 4.936698 5.504589 21 C 8.315632 6.361118 6.501967 6.142333 6.789312 22 C 9.175923 7.431111 7.563975 7.339359 7.908171 23 C 9.160724 7.615465 7.595452 7.538164 7.960497 24 C 8.277067 6.776505 6.569249 6.599290 6.904800 25 C 7.318999 5.587706 5.318735 5.239880 5.593514 26 C 3.283131 2.515037 1.526516 2.542137 3.000085 27 C 3.708129 3.589600 2.538191 3.620076 3.653867 28 C 4.361310 4.722818 3.808388 4.766664 4.649717 29 C 4.655023 5.073071 4.349142 5.126673 5.101307 30 C 4.317159 4.377484 3.844952 4.431275 4.654390 31 C 3.632127 3.094017 2.557624 3.137433 3.634137 32 H 3.134347 4.463576 5.220741 6.632282 7.630777 33 H 1.080452 2.866105 3.573189 4.862854 5.892734 34 H 4.355654 2.642274 1.928273 2.488939 3.098139 35 H 4.914286 2.739436 2.166869 1.091755 2.155215 36 H 8.154035 5.758659 5.875379 4.952220 5.666099 37 H 8.571074 6.518672 6.793677 6.304293 7.059001 38 H 10.013189 8.291285 8.524570 8.268563 8.884864 39 H 8.515544 7.231414 6.910276 7.076212 7.249436 40 H 6.771173 5.104397 4.604486 4.617865 4.823624 41 H 4.010232 3.839994 2.734421 3.857418 3.796179 42 H 5.484609 6.119870 5.432026 6.177254 6.065362 43 H 4.956988 5.049647 4.689728 5.105804 5.371842 44 H 2.740145 1.089692 2.183474 2.811055 4.221646 45 H 3.305138 1.089307 2.178749 2.738412 4.183806 46 H 6.044032 4.216395 2.775664 2.167933 1.091155 47 H 6.832846 4.710316 3.509499 2.171571 1.091763 48 H 5.861676 4.243416 2.833288 2.176222 1.091378 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226614 1.363670 0.000000 19 C 7.734657 6.604657 5.699427 0.000000 20 C 3.595963 2.532759 1.473512 4.226019 0.000000 21 C 4.716495 3.027578 2.501449 3.716377 1.399156 22 C 5.971128 4.402042 3.771708 2.451958 2.418658 23 C 6.317201 5.195827 4.265531 1.433912 2.792109 24 C 5.538087 4.932419 3.762394 2.452561 2.418661 25 C 4.156825 3.753013 2.486555 3.717527 1.398530 26 C 3.867434 6.250536 5.748986 10.260739 6.748026 27 C 4.867904 7.232376 6.543243 10.496948 7.353219 28 C 6.122184 8.524575 7.895564 11.830887 8.732832 29 C 6.578641 8.991334 8.544940 12.877094 9.531519 30 C 5.880509 8.228958 7.960026 12.695115 9.080828 31 C 4.541463 6.869944 6.608157 11.454194 7.752209 32 H 6.759884 7.936880 7.014096 8.737348 7.065968 33 H 5.732099 7.647363 7.201768 11.196419 8.037308 34 H 2.424872 4.163376 3.143564 7.064808 3.746247 35 H 2.121204 4.265159 4.328381 9.793390 5.698961 36 H 3.490784 1.079337 2.204470 6.594085 2.930791 37 H 4.820387 2.743419 2.724770 4.581644 2.158384 38 H 6.857975 5.066922 4.644781 2.672173 3.401498 39 H 6.179929 5.869614 4.631315 2.673474 3.401552 40 H 3.777996 4.019983 2.684906 4.591018 2.147682 41 H 4.881501 7.125232 6.264534 9.738220 6.889370 42 H 7.642914 10.058204 9.621419 13.893245 10.601636 43 H 6.526383 8.791437 8.661002 13.585251 9.855860 44 H 3.384689 5.153335 4.988854 9.819794 6.092466 45 H 2.562977 3.939621 3.517082 8.065532 4.441291 46 H 2.767166 4.795625 4.210442 8.619930 5.120485 47 H 2.689631 4.474866 4.410994 9.476436 5.612588 48 H 3.437672 5.703364 5.416188 10.274106 6.550091 21 22 23 24 25 21 C 0.000000 22 C 1.383306 0.000000 23 C 2.405857 1.398513 0.000000 24 C 2.784337 2.422019 1.397484 0.000000 25 C 2.410599 2.784594 2.405910 1.384175 0.000000 26 C 8.013613 9.048716 8.999549 7.896577 6.692773 27 C 8.679469 9.582307 9.334036 8.116816 7.037413 28 C 10.061102 10.964078 10.692493 9.454789 8.400090 29 C 10.821343 11.822530 11.677217 10.495789 9.361552 30 C 10.303836 11.403851 11.421003 10.334986 9.113170 31 C 8.950555 10.074213 10.151577 9.116677 7.863171 32 H 7.831167 8.252053 7.959251 7.199406 6.721833 33 H 9.048632 9.994219 10.035760 9.134129 8.095255 34 H 5.071494 5.962293 5.807318 4.695504 3.505319 35 H 6.791952 8.059990 8.389171 7.538810 6.167167 36 H 2.927996 4.244347 5.257881 5.268323 4.272854 37 H 1.083978 2.131802 3.383815 3.868096 3.397390 38 H 2.145044 1.083759 2.155027 3.403443 3.868325 39 H 3.868245 3.403713 2.154138 1.083918 2.145902 40 H 3.390817 3.867386 3.388644 2.141049 1.082815 41 H 8.235586 9.024990 8.645182 7.374054 6.394258 42 H 11.898152 12.887947 12.713694 11.511972 10.399977 43 H 11.030988 12.182497 12.283107 11.244255 9.990663 44 H 7.047603 8.195560 8.502190 7.732079 6.506651 45 H 5.374167 6.464952 6.757092 6.043512 4.863071 46 H 6.472359 7.463942 7.347095 6.195512 4.963150 47 H 6.805426 7.966239 8.125078 7.164828 5.850027 48 H 7.849132 8.955545 8.960400 7.854439 6.570536 26 27 28 29 30 26 C 0.000000 27 C 1.392819 0.000000 28 C 2.403509 1.383991 0.000000 29 C 2.822737 2.426765 1.383350 0.000000 30 C 2.441884 2.784316 2.378348 1.388732 0.000000 31 C 1.392527 2.374485 2.714404 2.388823 1.382126 32 H 5.627757 5.628284 6.444036 7.190970 7.190710 33 H 3.116404 3.630901 4.026437 4.010813 3.539219 34 H 3.204085 3.625251 5.008588 5.887200 5.640619 35 H 2.775675 4.045314 5.002022 5.064744 4.119318 36 H 7.306527 8.308708 9.596101 10.034039 9.228695 37 H 8.317175 9.124004 10.491761 11.138002 10.496097 38 H 10.025384 10.604992 11.988186 12.816146 12.350778 39 H 8.117876 8.153253 9.437769 10.571435 10.552473 40 H 5.876298 6.103422 7.444956 8.457150 8.301623 41 H 2.145321 1.081191 2.144257 3.400113 3.865389 42 H 3.905667 3.400678 2.143210 1.083210 2.163452 43 H 3.407072 3.867024 3.376576 2.163694 1.083337 44 H 2.738380 3.992742 4.923966 4.971569 4.029794 45 H 3.462033 4.494249 5.712163 6.127084 5.417297 46 H 3.312840 3.629765 4.714916 5.432645 5.226890 47 H 4.012647 4.716340 5.633623 5.972064 5.433733 48 H 2.676374 3.189130 3.928634 4.250004 3.874547 31 32 33 34 35 31 C 0.000000 32 H 6.455774 0.000000 33 H 3.053551 4.164520 0.000000 34 H 4.436988 4.982734 4.934189 0.000000 35 H 2.853665 7.127220 4.786740 3.486468 0.000000 36 H 7.871875 8.744936 8.582156 5.202575 5.210712 37 H 9.120514 8.306333 9.238839 5.600397 6.800715 38 H 11.005893 9.006586 10.835486 6.985119 8.926183 39 H 9.410722 7.236130 9.396896 4.985579 8.078494 40 H 7.109917 6.364696 7.507029 2.723617 5.629136 41 H 3.362783 5.304192 4.201953 3.191366 4.522106 42 H 3.383749 7.968815 4.775561 6.940374 6.071990 43 H 2.132155 7.968741 4.041551 6.557383 4.590910 44 H 2.787945 5.164481 2.706719 3.625759 2.561123 45 H 4.092854 4.594860 3.797655 2.534490 3.027254 46 H 4.250959 7.397457 6.212798 2.679039 3.060537 47 H 4.455039 8.585732 6.820625 3.899188 2.516935 48 H 3.091513 7.887400 5.714983 3.779046 2.476538 36 37 38 39 40 36 H 0.000000 37 H 2.317526 0.000000 38 H 4.707806 2.456599 0.000000 39 H 6.279834 4.951973 4.297927 0.000000 40 H 4.741150 4.292067 4.951127 2.471374 0.000000 41 H 8.200893 8.791470 10.070478 7.307896 5.412813 42 H 11.097220 12.220671 13.886629 11.546056 9.475562 43 H 9.743342 11.139473 13.097251 11.514462 9.221999 44 H 6.051978 7.063077 9.001250 8.244866 6.069007 45 H 4.849670 5.482049 7.283107 6.613394 4.556078 46 H 5.802282 6.899541 8.487388 6.424619 4.085816 47 H 5.361242 6.982237 8.893683 7.586297 5.193346 48 H 6.696690 8.120277 9.942473 8.123899 5.736067 41 42 43 44 45 41 H 0.000000 42 H 4.282054 0.000000 43 H 4.948198 2.525733 0.000000 44 H 4.486723 5.970848 4.498345 0.000000 45 H 4.580324 7.184540 6.059429 1.769719 0.000000 46 H 3.458254 6.387419 6.066948 4.755972 4.409815 47 H 4.871513 6.887262 6.021956 4.908755 4.829777 48 H 3.541979 5.146245 4.575328 4.413437 4.745762 46 47 48 46 H 0.000000 47 H 1.773731 0.000000 48 H 1.772290 1.768302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301978 0.0730617 0.0657894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.6985907490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.040341 -0.015238 0.019229 Rot= 0.999999 0.000576 0.000428 -0.000763 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1403. Error on total polarization charges = 0.01008 SCF Done: E(RCAM-B3LYP) = -1794.77617565 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000898917 -0.000412859 -0.000470932 2 9 -0.000087770 -0.000561677 -0.000180491 3 9 0.000792554 -0.000293216 -0.000444762 4 8 0.002550474 0.002326276 -0.003241937 5 7 0.002541772 0.000657988 0.000870086 6 7 -0.000362302 -0.001152511 0.001212148 7 7 0.000805380 0.001318546 -0.000494125 8 7 -0.001050244 -0.001046775 0.001382462 9 7 -0.000158916 -0.000182608 0.000171253 10 6 -0.002257301 -0.000090722 -0.001522547 11 6 -0.000215430 -0.000512362 0.000531199 12 6 -0.000477340 -0.000134719 -0.000499769 13 6 -0.000229188 0.000243656 0.000090474 14 6 0.000597841 -0.000030244 -0.000530066 15 6 -0.000312364 -0.000004434 -0.000097187 16 6 -0.002515286 0.001121961 0.000090323 17 6 0.000451410 0.000039834 -0.000213563 18 6 0.000147746 -0.000259121 0.000802112 19 6 0.000475580 0.000292270 -0.000260595 20 6 0.000192144 -0.000094308 -0.000007195 21 6 -0.000116964 0.000095605 -0.000260053 22 6 0.000371798 -0.000188814 0.000046303 23 6 -0.000534614 0.000002564 0.000110716 24 6 0.000304182 -0.000184941 0.000218575 25 6 -0.000424677 0.000245765 0.000090309 26 6 -0.000008588 -0.000392388 0.000328072 27 6 -0.000109895 -0.000188439 0.000112406 28 6 -0.001175444 0.000435776 0.000843246 29 6 0.000449638 -0.000147099 -0.000301328 30 6 -0.000092623 -0.000000816 0.000107043 31 6 -0.000412305 -0.000017169 0.000215780 32 1 -0.000188492 -0.000056497 -0.000071954 33 1 0.000307733 0.000228940 0.000056930 34 1 -0.000475879 -0.001348476 0.001549393 35 1 -0.000167197 0.000169613 -0.000140649 36 1 -0.000014616 0.000046351 -0.000096955 37 1 0.000019830 -0.000037636 -0.000023385 38 1 0.000007698 -0.000002686 -0.000075004 39 1 -0.000089047 0.000026035 0.000036933 40 1 0.000082722 -0.000129562 0.000024952 41 1 0.000101914 -0.000082387 0.000060610 42 1 -0.000113072 0.000036787 0.000044136 43 1 0.000027691 0.000002675 -0.000047780 44 1 0.000399673 0.000293472 0.000055110 45 1 0.000200700 0.000027891 -0.000155278 46 1 -0.000027798 -0.000000820 0.000006848 47 1 -0.000077204 -0.000092646 -0.000006070 48 1 -0.000032845 0.000033927 0.000084208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241937 RMS 0.000697086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917000 RMS 0.000588888 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-3.55D-04 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.16D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00217 0.00268 0.00303 0.00482 0.00694 Eigenvalues --- 0.01055 0.01115 0.01252 0.01319 0.01479 Eigenvalues --- 0.01626 0.01650 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02223 0.02237 Eigenvalues --- 0.02243 0.02244 0.02259 0.02267 0.02271 Eigenvalues --- 0.02273 0.02286 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04184 0.04384 Eigenvalues --- 0.04660 0.05116 0.05376 0.05551 0.05606 Eigenvalues --- 0.05818 0.06636 0.07262 0.09541 0.12734 Eigenvalues --- 0.15380 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16415 Eigenvalues --- 0.17231 0.17617 0.18906 0.21983 0.22120 Eigenvalues --- 0.22369 0.22857 0.23420 0.23523 0.23651 Eigenvalues --- 0.23814 0.24352 0.24515 0.24721 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26124 0.27421 0.28968 0.29270 Eigenvalues --- 0.30556 0.31114 0.32767 0.34087 0.34543 Eigenvalues --- 0.34657 0.34685 0.34715 0.34822 0.35038 Eigenvalues --- 0.35382 0.35475 0.35533 0.35549 0.35580 Eigenvalues --- 0.35624 0.35648 0.35844 0.35909 0.36055 Eigenvalues --- 0.36200 0.38279 0.40304 0.42157 0.42794 Eigenvalues --- 0.43310 0.43524 0.44402 0.46063 0.46150 Eigenvalues --- 0.46968 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48598 0.50013 0.51689 Eigenvalues --- 0.52315 0.53256 0.54130 0.56048 0.59423 Eigenvalues --- 0.62523 0.64933 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.55247261D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91979 0.08021 Iteration 1 RMS(Cart)= 0.07402779 RMS(Int)= 0.00091699 Iteration 2 RMS(Cart)= 0.00169340 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28303 -0.00090 0.00013 -0.00290 -0.00276 3.28026 R2 3.24777 0.00013 0.00018 -0.00150 -0.00132 3.24645 R3 2.56544 -0.00019 0.00021 -0.00207 -0.00186 2.56358 R4 2.54055 0.00095 -0.00047 0.00519 0.00473 2.54527 R5 2.65587 0.00076 -0.00042 0.00481 0.00438 2.66026 R6 1.84251 0.00203 -0.00019 0.00418 0.00399 1.84650 R7 2.55708 -0.00100 -0.00021 0.00069 0.00048 2.55755 R8 2.54053 0.00013 0.00042 -0.00356 -0.00313 2.53739 R9 2.73564 0.00073 -0.00048 0.00548 0.00499 2.74063 R10 2.48925 0.00004 -0.00004 0.00036 0.00032 2.48957 R11 2.56745 -0.00007 -0.00005 0.00031 0.00027 2.56772 R12 2.49209 -0.00058 -0.00057 0.00446 0.00389 2.49599 R13 2.45564 0.00121 -0.00010 0.00209 0.00199 2.45763 R14 2.61112 0.00024 -0.00009 0.00110 0.00102 2.61213 R15 2.18696 0.00007 -0.00009 0.00084 0.00075 2.18771 R16 2.04304 -0.00020 -0.00009 0.00043 0.00034 2.04337 R17 2.04176 -0.00014 0.00003 -0.00051 -0.00048 2.04128 R18 2.93325 0.00042 0.00004 0.00061 0.00066 2.93390 R19 2.05922 -0.00014 0.00014 -0.00148 -0.00134 2.05788 R20 2.05849 -0.00018 0.00007 -0.00095 -0.00088 2.05761 R21 2.95230 0.00206 0.00025 0.00277 0.00302 2.95532 R22 2.88470 -0.00113 -0.00017 -0.00089 -0.00106 2.88364 R23 2.90065 0.00006 -0.00000 0.00014 0.00014 2.90080 R24 2.84634 0.00185 0.00005 0.00328 0.00333 2.84966 R25 2.06312 0.00026 0.00012 -0.00055 -0.00043 2.06268 R26 2.06198 -0.00002 -0.00004 0.00034 0.00030 2.06228 R27 2.06313 0.00011 0.00008 -0.00049 -0.00041 2.06272 R28 2.06240 -0.00007 -0.00001 -0.00004 -0.00005 2.06235 R29 2.57696 -0.00054 -0.00002 -0.00058 -0.00060 2.57637 R30 2.03965 -0.00008 -0.00004 0.00025 0.00020 2.03985 R31 2.78453 0.00020 0.00002 0.00013 0.00016 2.78469 R32 2.70970 0.00012 0.00017 -0.00127 -0.00111 2.70859 R33 2.64402 -0.00013 -0.00017 0.00129 0.00112 2.64514 R34 2.64284 -0.00016 -0.00020 0.00152 0.00132 2.64416 R35 2.61407 0.00023 0.00003 0.00003 0.00006 2.61413 R36 2.04842 -0.00004 0.00006 -0.00057 -0.00051 2.04791 R37 2.64281 -0.00031 -0.00016 0.00101 0.00084 2.64365 R38 2.04801 -0.00007 0.00001 -0.00025 -0.00023 2.04777 R39 2.64086 -0.00017 -0.00013 0.00092 0.00079 2.64165 R40 2.61571 0.00027 0.00005 -0.00009 -0.00004 2.61567 R41 2.04831 -0.00010 -0.00001 -0.00011 -0.00012 2.04819 R42 2.04622 -0.00002 0.00001 -0.00012 -0.00011 2.04611 R43 2.63205 -0.00038 -0.00010 0.00030 0.00021 2.63225 R44 2.63150 -0.00009 -0.00001 -0.00005 -0.00006 2.63144 R45 2.61536 -0.00025 0.00004 -0.00066 -0.00063 2.61474 R46 2.04315 0.00014 0.00003 0.00000 0.00003 2.04318 R47 2.61415 -0.00009 0.00003 -0.00038 -0.00035 2.61380 R48 2.62432 0.00022 0.00004 -0.00001 0.00003 2.62435 R49 2.04697 -0.00004 -0.00001 0.00002 0.00001 2.04698 R50 2.61184 0.00006 -0.00004 0.00041 0.00038 2.61222 R51 2.04721 -0.00000 0.00002 -0.00019 -0.00017 2.04704 A1 1.56135 0.00072 -0.00007 0.00230 0.00224 1.56358 A2 1.86410 0.00021 0.00080 -0.00621 -0.00541 1.85869 A3 1.90700 0.00088 0.00020 0.00046 0.00066 1.90765 A4 2.10872 -0.00029 -0.00054 0.00412 0.00358 2.11230 A5 2.26669 -0.00059 0.00034 -0.00440 -0.00406 2.26263 A6 1.79584 -0.00164 -0.00061 0.00095 0.00034 1.79619 A7 1.79190 -0.00145 -0.00039 -0.00042 -0.00081 1.79109 A8 1.95920 0.00102 0.00025 0.00080 0.00105 1.96025 A9 2.00154 0.00186 0.00070 -0.00097 -0.00028 2.00126 A10 2.12759 -0.00099 -0.00034 0.00017 -0.00017 2.12743 A11 2.15404 -0.00088 -0.00036 0.00079 0.00043 2.15447 A12 1.92849 0.00035 0.00011 -0.00001 0.00009 1.92858 A13 2.14411 0.00019 0.00012 -0.00013 -0.00001 2.14410 A14 2.21056 -0.00053 -0.00023 0.00010 -0.00013 2.21043 A15 1.96391 0.00103 0.00028 0.00046 0.00075 1.96466 A16 1.90318 -0.00057 0.00031 -0.00381 -0.00351 1.89967 A17 1.85650 -0.00044 -0.00053 0.00160 0.00106 1.85756 A18 1.92420 0.00019 -0.00016 0.00433 0.00417 1.92837 A19 1.91810 -0.00044 -0.00013 -0.00126 -0.00139 1.91671 A20 1.89572 0.00019 0.00023 -0.00155 -0.00132 1.89441 A21 1.91791 -0.00071 0.00026 -0.00211 -0.00184 1.91606 A22 1.91596 0.00220 0.00062 0.00747 0.00810 1.92406 A23 1.87261 -0.00101 -0.00066 -0.00143 -0.00208 1.87053 A24 1.91173 -0.00031 0.00028 -0.00134 -0.00107 1.91066 A25 1.91201 0.00138 -0.00003 0.00182 0.00179 1.91380 A26 1.93331 -0.00156 -0.00049 -0.00442 -0.00490 1.92841 A27 1.94500 -0.00067 -0.00008 0.00262 0.00250 1.94750 A28 1.92396 0.00292 0.00083 0.00951 0.01032 1.93429 A29 1.88758 -0.00091 -0.00038 -0.00440 -0.00476 1.88282 A30 1.90993 -0.00104 -0.00007 0.00175 0.00162 1.91156 A31 1.90422 0.00057 -0.00003 -0.00412 -0.00415 1.90007 A32 1.89218 -0.00089 -0.00029 -0.00583 -0.00610 1.88608 A33 1.92226 0.00001 -0.00026 0.00240 0.00214 1.92440 A34 1.92665 0.00007 0.00028 -0.00225 -0.00197 1.92468 A35 1.93350 -0.00009 -0.00007 0.00026 0.00019 1.93368 A36 1.89703 -0.00003 0.00011 -0.00106 -0.00095 1.89608 A37 1.89526 0.00004 -0.00016 0.00160 0.00144 1.89669 A38 1.88824 0.00000 0.00010 -0.00098 -0.00088 1.88736 A39 1.98416 -0.00121 -0.00010 -0.00198 -0.00210 1.98206 A40 2.13757 -0.00087 -0.00035 0.00062 0.00025 2.13782 A41 2.16134 0.00207 0.00044 0.00119 0.00160 2.16294 A42 1.92769 0.00018 0.00008 -0.00056 -0.00049 1.92720 A43 2.11140 -0.00016 0.00013 -0.00149 -0.00136 2.11004 A44 2.24388 -0.00002 -0.00021 0.00204 0.00183 2.24572 A45 1.99231 -0.00071 -0.00016 -0.00054 -0.00070 1.99161 A46 2.08494 0.00054 0.00005 0.00098 0.00103 2.08597 A47 2.20586 0.00018 0.00010 -0.00042 -0.00032 2.20554 A48 2.11318 -0.00017 0.00012 -0.00151 -0.00139 2.11179 A49 2.09302 0.00032 0.00003 0.00050 0.00054 2.09356 A50 2.07699 -0.00015 -0.00016 0.00101 0.00085 2.07784 A51 2.10735 0.00008 0.00009 -0.00061 -0.00052 2.10683 A52 2.09795 -0.00005 -0.00018 0.00148 0.00130 2.09925 A53 2.07775 -0.00003 0.00009 -0.00084 -0.00076 2.07699 A54 2.08969 0.00004 0.00018 -0.00148 -0.00131 2.08838 A55 2.09979 -0.00002 0.00019 -0.00173 -0.00154 2.09824 A56 2.09368 -0.00001 -0.00037 0.00322 0.00285 2.09653 A57 2.09290 0.00013 0.00013 -0.00086 -0.00072 2.09218 A58 2.09501 -0.00009 0.00024 -0.00232 -0.00208 2.09293 A59 2.09527 -0.00004 -0.00037 0.00317 0.00280 2.09807 A60 2.08996 0.00000 0.00028 -0.00248 -0.00220 2.08777 A61 2.09352 -0.00000 -0.00036 0.00317 0.00281 2.09633 A62 2.09969 0.00000 0.00008 -0.00069 -0.00061 2.09908 A63 2.10705 0.00007 -0.00002 0.00041 0.00039 2.10744 A64 2.08293 0.00010 -0.00020 0.00220 0.00200 2.08492 A65 2.09318 -0.00017 0.00022 -0.00262 -0.00240 2.09079 A66 2.10695 -0.00037 -0.00027 0.00152 0.00123 2.10818 A67 2.13462 0.00004 0.00010 -0.00068 -0.00060 2.13402 A68 2.04147 0.00034 0.00017 -0.00067 -0.00051 2.04096 A69 2.09255 -0.00018 -0.00001 -0.00048 -0.00050 2.09205 A70 2.08964 0.00009 -0.00017 0.00183 0.00166 2.09130 A71 2.10100 0.00009 0.00019 -0.00135 -0.00116 2.09984 A72 2.06962 -0.00020 0.00018 -0.00206 -0.00188 2.06774 A73 2.07469 -0.00001 -0.00004 0.00032 0.00028 2.07497 A74 2.13887 0.00020 -0.00014 0.00174 0.00160 2.14047 A75 2.06259 -0.00011 0.00013 -0.00133 -0.00121 2.06138 A76 2.09744 0.00018 -0.00026 0.00286 0.00260 2.10004 A77 2.12316 -0.00006 0.00013 -0.00152 -0.00139 2.12177 A78 2.07889 -0.00005 -0.00002 0.00015 0.00013 2.07902 A79 2.12339 -0.00003 0.00015 -0.00156 -0.00141 2.12198 A80 2.08091 0.00008 -0.00013 0.00141 0.00127 2.08218 A81 2.07818 -0.00005 0.00013 -0.00129 -0.00116 2.07702 A82 2.05299 0.00026 -0.00001 0.00072 0.00070 2.05369 A83 2.15200 -0.00020 -0.00012 0.00060 0.00047 2.15248 A84 3.14592 -0.00043 -0.00051 -0.01185 -0.01235 3.13356 A85 3.13682 0.00037 0.00062 0.00860 0.00922 3.14604 D1 -0.00387 0.00020 0.00021 0.00718 0.00738 0.00351 D2 3.12189 -0.00016 -0.00058 -0.00442 -0.00499 3.11691 D3 0.00900 -0.00013 -0.00013 -0.00491 -0.00505 0.00396 D4 -3.11224 -0.00006 0.00016 -0.00465 -0.00450 -3.11674 D5 1.22331 0.00029 -0.00403 0.05130 0.04726 1.27057 D6 -0.88027 -0.00027 -0.00494 0.04956 0.04462 -0.83565 D7 -2.98234 0.00096 -0.00431 0.05148 0.04717 -2.93518 D8 0.00346 -0.00006 0.00002 -0.00233 -0.00232 0.00114 D9 3.10669 0.00003 -0.00002 0.00220 0.00219 3.10888 D10 -0.00339 -0.00002 -0.00017 0.00162 0.00145 -0.00194 D11 -3.13701 0.00010 -0.00038 0.00653 0.00616 -3.13085 D12 -3.10205 -0.00014 -0.00010 -0.00371 -0.00380 -3.10585 D13 0.04751 -0.00002 -0.00030 0.00120 0.00090 0.04842 D14 -1.58202 0.00031 -0.00057 0.01229 0.01172 -1.57030 D15 2.56051 -0.00022 -0.00078 0.00917 0.00840 2.56891 D16 0.51915 0.00008 -0.00091 0.01205 0.01114 0.53029 D17 1.51238 0.00046 -0.00063 0.01804 0.01741 1.52979 D18 -0.62828 -0.00007 -0.00084 0.01493 0.01409 -0.61419 D19 -2.66964 0.00023 -0.00097 0.01781 0.01684 -2.65280 D20 -0.00253 0.00012 0.00014 0.00237 0.00251 -0.00002 D21 3.13319 0.00001 0.00002 0.00018 0.00020 3.13339 D22 0.00059 -0.00014 -0.00024 -0.00145 -0.00168 -0.00110 D23 -3.13503 -0.00002 -0.00012 0.00079 0.00067 -3.13436 D24 0.00171 0.00009 0.00023 -0.00016 0.00008 0.00178 D25 3.13495 -0.00004 0.00045 -0.00530 -0.00485 3.13010 D26 -0.00240 -0.00020 -0.00023 -0.00734 -0.00756 -0.00996 D27 -3.12791 0.00019 0.00058 0.00445 0.00503 -3.12288 D28 0.00970 0.00010 0.00013 0.00345 0.00358 0.01329 D29 3.13879 0.00010 -0.00007 0.00503 0.00497 -3.13943 D30 0.93207 -0.00116 -0.00482 0.00952 0.00470 0.93677 D31 3.03820 0.00092 -0.00371 0.01657 0.01286 3.05107 D32 -1.12113 -0.00033 -0.00416 0.01141 0.00725 -1.11388 D33 3.06086 -0.00105 -0.00435 0.00805 0.00370 3.06456 D34 -1.11619 0.00103 -0.00323 0.01510 0.01187 -1.10432 D35 1.00766 -0.00022 -0.00368 0.00994 0.00626 1.01392 D36 -1.13323 -0.00097 -0.00424 0.00806 0.00381 -1.12941 D37 0.97291 0.00111 -0.00313 0.01511 0.01198 0.98489 D38 3.09676 -0.00014 -0.00358 0.00995 0.00637 3.10313 D39 -1.05761 0.00048 0.00204 0.04298 0.04501 -1.01260 D40 1.06669 0.00072 0.00247 0.05354 0.05603 1.12272 D41 3.13260 0.00077 0.00237 0.04930 0.05167 -3.09891 D42 3.11826 0.00017 0.00114 0.04175 0.04288 -3.12205 D43 -1.04062 0.00041 0.00157 0.05230 0.05389 -0.98673 D44 1.02529 0.00046 0.00147 0.04807 0.04953 1.07482 D45 1.00726 -0.00034 0.00131 0.04318 0.04448 1.05173 D46 3.13156 -0.00010 0.00174 0.05374 0.05549 -3.09613 D47 -1.08571 -0.00005 0.00164 0.04950 0.05114 -1.03458 D48 -0.00102 0.00029 -0.00185 -0.03366 -0.03550 -0.03652 D49 -3.12343 0.00005 -0.00168 -0.04471 -0.04639 3.11337 D50 2.08031 -0.00038 -0.00193 -0.03600 -0.03793 2.04238 D51 -1.04210 -0.00061 -0.00177 -0.04705 -0.04882 -1.09092 D52 -2.09205 -0.00086 -0.00192 -0.03931 -0.04123 -2.13328 D53 1.06873 -0.00110 -0.00176 -0.05036 -0.05212 1.01661 D54 0.99651 0.00123 -0.00019 0.01209 0.01190 1.00842 D55 3.09142 0.00124 -0.00004 0.01088 0.01084 3.10226 D56 -1.10058 0.00122 0.00023 0.00836 0.00859 -1.09199 D57 -1.13591 -0.00130 -0.00114 -0.00286 -0.00400 -1.13991 D58 0.95900 -0.00129 -0.00098 -0.00408 -0.00506 0.95394 D59 3.05018 -0.00130 -0.00072 -0.00660 -0.00731 3.04287 D60 3.07962 0.00005 -0.00073 0.00560 0.00487 3.08449 D61 -1.10866 0.00006 -0.00058 0.00439 0.00381 -1.10485 D62 0.98253 0.00005 -0.00031 0.00187 0.00156 0.98408 D63 2.40209 -0.00001 -0.00202 0.01137 0.00934 2.41144 D64 -0.75695 -0.00044 -0.00290 -0.00144 -0.00436 -0.76131 D65 -1.73612 0.00037 -0.00161 0.02209 0.02049 -1.71562 D66 1.38802 -0.00005 -0.00249 0.00928 0.00679 1.39481 D67 0.33901 -0.00006 -0.00186 0.01471 0.01286 0.35187 D68 -2.82004 -0.00049 -0.00274 0.00189 -0.00084 -2.82088 D69 -0.01240 0.00006 0.00003 0.00201 0.00203 -0.01037 D70 -3.14047 0.00005 0.00024 0.00028 0.00052 -3.13995 D71 3.10688 -0.00002 -0.00028 0.00167 0.00138 3.10826 D72 -0.02119 -0.00002 -0.00007 -0.00006 -0.00013 -0.02132 D73 2.84260 -0.00003 0.00002 -0.00178 -0.00176 2.84084 D74 -0.30149 -0.00003 -0.00011 -0.00062 -0.00073 -0.30222 D75 -0.31317 -0.00003 -0.00020 0.00001 -0.00019 -0.31336 D76 2.82593 -0.00003 -0.00034 0.00118 0.00084 2.82677 D77 3.12744 0.00003 -0.00020 0.00256 0.00236 3.12980 D78 -0.03197 0.00002 -0.00043 0.00434 0.00392 -0.02806 D79 -0.01167 0.00003 -0.00006 0.00140 0.00134 -0.01034 D80 3.11209 0.00002 -0.00029 0.00319 0.00290 3.11499 D81 -3.13075 -0.00002 0.00022 -0.00266 -0.00244 -3.13320 D82 0.00351 -0.00005 0.00034 -0.00430 -0.00396 -0.00045 D83 0.00839 -0.00003 0.00009 -0.00153 -0.00144 0.00696 D84 -3.14053 -0.00005 0.00021 -0.00316 -0.00295 3.13971 D85 0.00685 -0.00001 -0.00003 0.00011 0.00007 0.00693 D86 3.13949 -0.00002 -0.00009 0.00036 0.00026 3.13975 D87 -3.11712 0.00000 0.00020 -0.00168 -0.00148 -3.11860 D88 0.01552 -0.00001 0.00014 -0.00143 -0.00129 0.01423 D89 3.14008 -0.00004 0.00011 -0.00197 -0.00186 3.13822 D90 0.00137 -0.00002 0.00010 -0.00152 -0.00142 -0.00005 D91 0.00741 -0.00002 0.00017 -0.00220 -0.00203 0.00538 D92 -3.13130 -0.00001 0.00016 -0.00175 -0.00159 -3.13289 D93 3.13988 0.00004 -0.00008 0.00185 0.00176 -3.14154 D94 0.00174 0.00003 -0.00020 0.00269 0.00248 0.00423 D95 -0.00460 0.00002 -0.00008 0.00140 0.00132 -0.00327 D96 3.14045 0.00002 -0.00020 0.00224 0.00204 -3.14069 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00024 D98 -3.13458 0.00002 -0.00014 0.00176 0.00162 -3.13296 D99 3.13777 0.00001 0.00010 -0.00070 -0.00060 3.13717 D100 0.00355 0.00003 -0.00002 0.00092 0.00090 0.00445 D101 -3.12502 -0.00003 0.00014 -0.00352 -0.00338 -3.12841 D102 0.01569 -0.00011 -0.00033 -0.00206 -0.00239 0.01330 D103 -0.00162 0.00019 -0.00001 0.00696 0.00694 0.00532 D104 3.13910 0.00010 -0.00049 0.00842 0.00793 -3.13616 D105 -0.01225 -0.00024 -0.00029 -0.00212 -0.00241 -0.01465 D106 3.12356 0.00007 -0.00015 0.00487 0.00472 3.12828 D107 -3.13534 -0.00045 -0.00013 -0.01280 -0.01292 3.13493 D108 0.00047 -0.00015 0.00001 -0.00581 -0.00579 -0.00532 D109 -3.14116 -0.00008 0.00010 -0.00344 -0.00334 3.13869 D110 0.00165 -0.00010 0.00001 -0.00357 -0.00356 -0.00191 D111 0.00132 0.00001 0.00057 -0.00491 -0.00433 -0.00301 D112 -3.13906 -0.00001 0.00049 -0.00504 -0.00455 3.13957 D113 -3.14079 -0.00007 -0.00009 -0.00160 -0.00169 3.14070 D114 -0.00011 0.00002 -0.00013 0.00174 0.00161 0.00150 D115 -0.00042 -0.00004 -0.00001 -0.00147 -0.00148 -0.00189 D116 3.14026 0.00005 -0.00005 0.00187 0.00183 -3.14109 D117 -0.00076 0.00009 0.00001 0.00276 0.00277 0.00201 D118 3.14125 0.00015 0.00006 0.00416 0.00421 -3.13772 D119 -3.14142 -0.00000 0.00005 -0.00063 -0.00058 3.14119 D120 0.00059 0.00005 0.00010 0.00076 0.00086 0.00145 D121 3.13662 0.00031 0.00013 0.00782 0.00795 -3.13862 D122 0.00073 0.00001 -0.00001 0.00093 0.00092 0.00165 D123 -0.00538 0.00025 0.00008 0.00646 0.00654 0.00116 D124 -3.14127 -0.00005 -0.00006 -0.00043 -0.00049 3.14143 Item Value Threshold Converged? Maximum Force 0.002917 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.327076 0.000006 NO RMS Displacement 0.073798 0.000004 NO Predicted change in Energy=-2.904475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984420 7.867412 6.621260 2 9 0 -2.024676 10.775469 2.876977 3 9 0 2.319930 9.535325 -0.110305 4 8 0 1.104621 8.360352 4.388187 5 7 0 1.178214 11.121009 5.098753 6 7 0 2.215307 10.815162 5.912745 7 7 0 2.758212 12.539269 4.567911 8 7 0 -0.485611 7.371582 6.481489 9 7 0 3.735660 4.370954 12.081026 10 6 0 3.135308 11.689062 5.558477 11 6 0 1.523916 12.148475 4.306461 12 6 0 -0.052178 10.354128 5.135366 13 6 0 -0.034845 9.152628 4.152246 14 6 0 -1.333737 8.303079 4.344305 15 6 0 -1.353741 7.083488 3.412354 16 6 0 -1.468950 7.846306 5.775064 17 6 0 -2.209413 7.197803 8.000511 18 6 0 -0.882476 7.005108 7.753848 19 6 0 2.961510 4.819490 11.346356 20 6 0 0.108818 6.448740 8.691545 21 6 0 -0.147796 6.399951 10.066706 22 6 0 0.781230 5.863706 10.940193 23 6 0 1.993839 5.372316 10.445014 24 6 0 2.266119 5.422468 9.074803 25 6 0 1.327302 5.957665 8.209896 26 6 0 0.061397 9.664488 2.717924 27 6 0 1.164375 9.358500 1.924160 28 6 0 1.239268 9.845726 0.631289 29 6 0 0.251291 10.637157 0.073905 30 6 0 -0.856308 10.946341 0.852526 31 6 0 -0.928197 10.458326 2.143843 32 1 0 4.106388 11.720379 6.033080 33 1 0 0.852803 12.577189 3.576637 34 1 0 0.944234 7.886717 5.227663 35 1 0 -2.188524 8.940230 4.110201 36 1 0 -2.769393 6.969219 8.894587 37 1 0 -1.074483 6.797182 10.464044 38 1 0 0.575009 5.831494 12.003537 39 1 0 3.205771 5.040532 8.692813 40 1 0 1.531932 5.990564 7.147162 41 1 0 1.958069 8.741084 2.321470 42 1 0 0.348314 10.998019 -0.942816 43 1 0 -1.664592 11.558605 0.471426 44 1 0 -0.886677 11.017213 4.912186 45 1 0 -0.160078 9.993593 6.157102 46 1 0 -0.475828 6.459414 3.587756 47 1 0 -2.248719 6.484922 3.591818 48 1 0 -1.357556 7.395167 2.366465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837102 0.000000 3 F 8.731095 5.416402 0.000000 4 O 4.685067 4.231908 4.805618 0.000000 5 N 5.498312 3.913335 5.563469 2.851586 0.000000 6 N 6.019002 5.214874 6.158413 3.095802 1.353398 7 N 7.682467 5.370872 5.576869 4.497778 2.188527 8 N 2.551358 5.191115 7.483621 2.808633 4.328796 9 N 9.337759 12.606102 13.315539 9.056348 10.042705 10 C 7.292844 5.886470 6.118702 4.071066 2.089078 11 C 6.634070 4.064612 5.193266 3.812134 1.342730 12 C 4.121853 3.027969 5.815015 2.423139 1.450279 13 C 4.055588 2.866941 4.884748 1.407747 2.498382 14 C 2.845889 2.956883 5.891626 2.439425 3.849652 15 C 3.683847 3.790449 5.649468 2.937035 5.055325 16 C 1.735840 4.157852 7.200414 2.968323 4.264804 17 C 1.717948 6.251753 9.579367 5.038177 5.940350 18 C 2.538600 6.269299 8.860152 4.136776 5.313813 19 C 8.183547 11.492002 12.405878 8.025077 9.051068 20 C 3.983319 7.555235 9.585853 4.812980 5.990146 21 C 4.697976 8.623227 10.931230 6.136555 6.980491 22 C 6.070266 9.849567 11.745717 7.019017 7.868878 23 C 6.754973 10.130039 11.351288 6.812064 7.892732 24 C 6.290134 9.245463 10.064030 5.651957 7.033199 25 C 4.976127 7.930133 9.111021 4.519729 6.030054 26 C 5.267116 2.368813 3.621676 2.361962 3.006173 27 C 6.441940 3.617417 2.346406 2.659191 3.631070 28 C 7.591641 4.069504 1.346901 4.042122 4.646322 29 C 7.810836 3.613359 2.351007 4.952276 5.132484 30 C 6.876551 2.343648 3.606452 4.799321 4.711712 31 C 5.566700 1.356588 4.059981 3.683873 3.688849 32 H 8.091406 6.960157 6.760700 4.796463 3.131520 33 H 6.795293 3.466354 4.999894 4.301597 2.131475 34 H 4.168550 4.762881 5.753637 0.977125 3.245306 35 H 2.844258 2.217157 6.204270 3.355345 4.131338 36 H 2.453773 7.159174 10.657119 6.103350 6.872359 37 H 4.422696 8.619351 11.438370 6.641388 7.249584 38 H 6.766344 10.700250 12.787036 8.041715 8.718881 39 H 7.113441 9.699022 9.923848 5.828022 7.348500 40 H 4.919001 7.333433 8.115238 3.662025 5.535572 41 H 6.609061 4.506614 2.583658 2.268182 3.739722 42 H 8.838725 4.502380 2.592261 5.995738 6.099542 43 H 7.292962 2.555316 4.506495 5.765274 5.448411 44 H 4.152433 2.344261 6.140337 3.361362 2.075898 45 H 3.565528 3.853216 6.755800 2.719559 2.045042 46 H 4.180626 4.640309 5.563555 2.598475 5.171985 47 H 3.410287 4.355454 6.624441 3.923816 5.958860 48 H 4.579627 3.483118 4.923268 3.328852 5.270429 6 7 8 9 10 6 N 0.000000 7 N 2.252969 0.000000 8 N 4.413239 6.394464 0.000000 9 N 9.049143 11.141081 7.627432 0.000000 10 C 1.317425 1.358777 5.709960 9.821343 0.000000 11 C 2.199066 1.320819 5.620290 11.217198 2.091695 12 C 2.440975 3.604877 3.300832 9.919087 3.481542 13 C 3.305535 4.409454 2.966595 9.997333 4.296610 14 C 4.622367 5.894010 2.480839 10.050734 5.736851 15 C 5.737199 6.928854 3.202536 10.411807 6.780023 16 C 4.733584 6.430398 1.300521 8.884324 6.001073 17 C 6.084587 8.061718 2.304152 7.745036 7.396011 18 C 5.244277 7.350629 1.382282 6.854956 6.549937 19 C 8.125825 10.275390 6.485580 1.157684 8.984474 20 C 5.587904 7.817812 2.467657 5.381428 6.814450 21 C 6.506439 8.739157 3.729875 4.822401 7.686196 22 C 7.200606 9.438092 4.874281 3.501210 8.272806 23 C 7.086260 9.299991 5.084709 2.590985 8.067371 24 C 6.251588 8.438193 4.253980 3.507508 7.238111 25 C 5.446167 7.656962 2.876318 4.827369 6.568700 26 C 4.021226 4.354265 4.440839 11.366151 4.649362 27 C 4.374372 4.432496 5.238277 11.603838 4.745983 28 C 5.457676 5.005932 6.581902 12.934512 5.591962 29 C 6.162880 5.486234 7.229394 13.984888 6.285267 30 C 5.920966 5.422754 6.678439 13.798591 6.215353 31 C 4.920728 4.878118 5.342195 12.552102 5.448532 32 H 2.100020 2.152877 6.340313 9.525184 1.081307 33 H 3.227778 2.148172 6.109653 12.164612 3.150600 34 H 3.265082 5.037066 1.970254 8.192755 4.400917 35 H 5.114515 6.134556 3.314148 10.931985 6.164152 36 H 6.966340 8.961027 3.346729 7.695460 8.262690 37 H 6.905158 9.078849 4.066626 5.624829 8.106628 38 H 8.038986 10.249350 5.830078 3.482657 9.077723 39 H 6.485072 8.570075 4.893879 3.494153 7.350645 40 H 5.026682 7.144357 2.533932 5.641150 6.129242 41 H 4.155145 4.484745 5.015263 10.840056 4.533727 42 H 7.107588 6.208959 8.304624 15.000419 7.107157 43 H 6.724156 6.107707 7.419031 14.683592 6.995294 44 H 3.265615 3.964895 3.989260 10.813465 4.128611 45 H 2.525300 4.185978 2.661981 9.048963 3.754003 46 H 5.623195 6.955886 3.034112 9.707417 6.653815 47 H 6.638163 7.916895 3.499273 10.599449 7.742000 48 H 6.085871 6.946056 4.206455 11.378024 6.986580 11 12 13 14 15 11 C 0.000000 12 C 2.528011 0.000000 13 C 3.380624 1.552555 0.000000 14 C 4.791105 2.544597 1.563886 0.000000 15 C 5.893593 3.919174 2.562863 1.535036 0.000000 16 C 5.442674 2.950530 2.529164 1.507977 2.485470 17 C 7.217541 4.777562 4.833138 3.918710 4.668664 18 C 6.642998 4.331486 4.278067 3.676051 4.367700 19 C 10.263568 8.848216 8.916807 8.922626 9.311040 20 C 7.329287 5.284352 5.285535 4.941461 5.514693 21 C 8.307863 6.321612 6.524632 6.146075 6.797200 22 C 9.168223 7.386099 7.586778 7.343661 7.919238 23 C 9.155271 7.562869 7.616117 7.541935 7.974504 24 C 8.278112 6.724205 6.590911 6.605642 6.922840 25 C 7.321311 5.539366 5.341138 5.246417 5.609980 26 C 3.291292 2.516451 1.525956 2.538690 3.024303 27 C 3.686270 3.575349 2.538677 3.634773 3.705578 28 C 4.346328 4.713069 3.808003 4.773531 4.699785 29 C 4.670994 5.078443 4.349547 5.118256 5.133218 30 C 4.363515 4.397734 3.844524 4.405371 4.660665 31 C 3.680540 3.118891 2.556679 3.106700 3.630391 32 H 3.135864 4.468355 5.223092 6.642654 7.627711 33 H 1.080199 2.861927 3.584252 4.861922 5.922549 34 H 4.398549 2.662607 1.928121 2.478474 3.036645 35 H 4.910556 2.759356 2.164535 1.091525 2.152056 36 H 8.142978 5.742178 5.893626 4.954327 5.663215 37 H 8.561767 6.487818 6.816727 6.307626 7.063023 38 H 10.002483 8.247385 8.546615 8.271390 8.893593 39 H 8.520069 7.176626 6.930200 7.082434 7.269530 40 H 6.781557 5.059388 4.628494 4.627720 4.844624 41 H 3.967240 3.815890 2.737301 3.888405 3.860795 42 H 5.500954 6.125299 5.432489 6.168115 6.098200 43 H 5.022153 5.079664 4.689695 5.070217 5.363987 44 H 2.730863 1.088981 2.186276 2.808715 4.235781 45 H 3.302155 1.088840 2.177695 2.742544 4.174588 46 H 6.072967 4.212288 2.786847 2.169671 1.091314 47 H 6.842464 4.709362 3.511690 2.170051 1.091546 48 H 5.887309 4.257497 2.833240 2.176401 1.091349 16 17 18 19 20 16 C 0.000000 17 C 2.433404 0.000000 18 C 2.228711 1.363354 0.000000 19 C 7.734979 6.602235 5.697304 0.000000 20 C 3.598389 2.532354 1.473596 4.223782 0.000000 21 C 4.717583 3.025888 2.501057 3.715259 1.399750 22 C 5.972652 4.400624 3.771407 2.451322 2.418847 23 C 6.318225 5.193777 4.263985 1.433326 2.790456 24 C 5.542023 4.933184 3.763419 2.450939 2.419518 25 C 4.161058 3.753683 2.487617 3.715301 1.399230 26 C 3.872189 6.256743 5.772670 10.311862 6.784351 27 C 4.904140 7.278262 6.611605 10.611790 7.441667 28 C 6.147401 8.556303 7.956240 11.960010 8.819589 29 C 6.576571 8.984169 8.570807 12.971456 9.582632 30 C 5.849524 8.183894 7.947468 12.737131 9.089010 31 C 4.505644 6.824447 6.587789 11.472251 7.747553 32 H 6.794072 8.013352 7.076976 8.784299 7.130089 33 H 5.710068 7.608260 7.176933 11.180208 8.017086 34 H 2.474821 4.255441 3.239709 7.135523 3.842418 35 H 2.118071 4.262745 4.327427 9.791082 5.698598 36 H 3.491684 1.079445 2.205228 6.593615 2.931932 37 H 4.821079 2.741817 2.724934 4.580282 2.159483 38 H 6.857924 5.063994 4.643436 2.674215 3.401121 39 H 6.183741 5.870036 4.631952 2.673913 3.402083 40 H 3.785727 4.022846 2.688259 4.587847 2.149488 41 H 4.946958 7.211180 6.371266 9.891125 7.018007 42 H 7.639741 10.048219 9.648323 14.000956 10.657120 43 H 6.476728 8.717828 8.624367 13.604433 9.840023 44 H 3.337402 5.086774 4.916507 9.727222 6.012113 45 H 2.543608 3.926114 3.464462 7.965175 4.365969 46 H 2.773819 4.798222 4.221311 8.642946 5.137177 47 H 2.688488 4.466130 4.411316 9.489627 5.618408 48 H 3.440128 5.701499 5.422337 10.292079 6.561449 21 22 23 24 25 21 C 0.000000 22 C 1.383338 0.000000 23 C 2.405358 1.398960 0.000000 24 C 2.786814 2.424720 1.397902 0.000000 25 C 2.412318 2.785955 2.404716 1.384152 0.000000 26 C 8.043977 9.086792 9.047927 7.953958 6.745725 27 C 8.762184 9.677253 9.443655 8.236376 7.148615 28 C 10.140237 11.060731 10.811567 9.587105 8.518219 29 C 10.861365 11.880356 11.760736 10.595692 9.447210 30 C 10.299164 11.413840 11.454646 10.385980 9.153466 31 C 8.935950 10.070176 10.164410 9.143398 7.882907 32 H 7.916765 8.332889 8.014108 7.232037 6.758011 33 H 9.015568 9.964834 10.019319 9.133309 8.093845 34 H 5.178740 6.062354 5.885969 4.756090 3.572351 35 H 6.789517 8.058115 8.387611 7.540940 6.169621 36 H 2.927576 4.244241 5.257595 5.270797 4.274922 37 H 1.083706 2.131142 3.383077 3.870330 3.399198 38 H 2.144040 1.083636 2.157062 3.406558 3.869571 39 H 3.870661 3.406866 2.156170 1.083853 2.145457 40 H 3.393056 3.868686 3.386948 2.139525 1.082756 41 H 8.360876 9.162240 8.794421 7.530977 6.543611 42 H 11.941438 12.952007 12.807769 11.624003 10.494557 43 H 10.999172 12.165895 12.293362 11.274785 10.010288 44 H 6.959463 8.104160 8.412753 7.653018 6.432388 45 H 5.310313 6.389052 6.661963 5.940926 4.766023 46 H 6.487521 7.482873 7.369058 6.221030 4.986703 47 H 6.807737 7.972773 8.136553 7.181623 5.864518 48 H 7.857970 8.968199 8.977011 7.875555 6.589428 26 27 28 29 30 26 C 0.000000 27 C 1.392929 0.000000 28 C 2.402972 1.383660 0.000000 29 C 2.823647 2.427371 1.383162 0.000000 30 C 2.442344 2.784385 2.377338 1.388748 0.000000 31 C 1.392496 2.374181 2.713117 2.389103 1.382327 32 H 5.619510 5.578273 6.396409 7.179617 7.215652 33 H 3.138079 3.631490 4.035508 4.049034 3.605761 34 H 3.199790 3.623222 5.005139 5.882713 5.634277 35 H 2.743197 4.024383 4.967143 5.012379 4.051139 36 H 7.309515 8.352847 9.624227 10.019118 9.173448 37 H 8.337508 9.192522 10.551310 11.156077 10.471122 38 H 10.058740 10.694904 12.078217 12.865276 12.351332 39 H 8.183358 8.284130 9.588806 10.692836 10.623049 40 H 5.939556 6.225579 7.576577 8.559312 8.359776 41 H 2.146442 1.081207 2.143274 3.399961 3.865446 42 H 3.906616 3.401989 2.144617 1.083216 2.162646 43 H 3.407855 3.867035 3.375191 2.162799 1.083249 44 H 2.746542 3.985780 4.921189 4.984814 4.060393 45 H 3.461980 4.480549 5.702161 6.130961 5.434243 46 H 3.364181 3.723240 4.811378 5.507212 5.268659 47 H 4.026160 4.763165 5.676776 5.988890 5.417267 48 H 2.699402 3.226522 3.969832 4.284241 3.892827 31 32 33 34 35 31 C 0.000000 32 H 6.485830 0.000000 33 H 3.116800 4.165818 0.000000 34 H 4.430476 5.034370 4.973407 0.000000 35 H 2.785606 7.145110 4.770936 3.488952 0.000000 36 H 7.818978 8.833918 8.535234 5.298978 5.206980 37 H 9.091266 8.409086 9.195612 5.716817 6.797430 38 H 10.994580 9.099229 10.797880 7.090328 8.922226 39 H 9.451518 7.246078 9.408130 5.022209 8.081238 40 H 7.144671 6.379637 7.522864 2.761387 5.636085 41 H 3.363183 5.221831 4.184825 3.194332 4.520337 42 H 3.383521 7.956636 4.813912 6.936147 6.016895 43 H 2.133043 8.016382 4.125183 6.550613 4.513433 44 H 2.824501 5.165417 2.691283 3.640298 2.579117 45 H 4.112448 4.604335 3.789419 2.553878 3.068219 46 H 4.275607 7.392838 6.260396 2.596741 3.059530 47 H 4.430389 8.588198 6.836328 3.851748 2.510156 48 H 3.101105 7.874402 5.762253 3.704904 2.473529 36 37 38 39 40 36 H 0.000000 37 H 2.316357 0.000000 38 H 4.705849 2.454266 0.000000 39 H 6.281969 4.954156 4.302026 0.000000 40 H 4.744751 4.294851 4.952312 2.468468 0.000000 41 H 8.288200 8.903743 10.203970 7.472942 5.570839 42 H 11.078169 12.238784 13.941034 11.683410 9.587663 43 H 9.655707 11.084755 13.069247 11.567062 9.262089 44 H 5.982507 6.976178 8.905923 8.170801 6.009325 45 H 4.842436 5.440857 7.214169 6.503198 4.457281 46 H 5.803688 6.910558 8.504347 6.452054 4.113428 47 H 5.350234 6.978813 8.897047 7.606437 5.213270 48 H 6.692615 8.124562 9.952540 8.148064 5.759958 41 42 43 44 45 41 H 0.000000 42 H 4.282596 0.000000 43 H 4.948208 2.523119 0.000000 44 H 4.470476 5.983863 4.540772 0.000000 45 H 4.557126 7.188614 6.086028 1.767925 0.000000 46 H 3.568382 6.465619 6.093146 4.764078 4.380828 47 H 4.939748 6.904746 5.985007 4.913267 4.822227 48 H 3.578671 5.180914 4.584721 4.452151 4.749179 46 47 48 46 H 0.000000 47 H 1.773079 0.000000 48 H 1.773311 1.767542 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330592 0.0727290 0.0650387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3115530477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.032426 0.003921 -0.004069 Rot= 1.000000 0.000024 0.000692 -0.000657 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2569 2537. Error on total polarization charges = 0.01008 SCF Done: E(RCAM-B3LYP) = -1794.77600049 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000234498 0.000600589 -0.000300872 2 9 -0.000048468 0.001222567 0.000197049 3 9 -0.000786505 0.000177783 0.000410615 4 8 -0.001143178 -0.000941238 0.001407114 5 7 0.001170159 -0.000545537 0.001291690 6 7 -0.000460777 -0.001750543 0.001203548 7 7 -0.000757505 0.000698892 -0.000843657 8 7 -0.000047025 -0.000281232 -0.001133223 9 7 -0.000306537 0.000398233 -0.000757779 10 6 -0.002967160 0.000237854 -0.001601826 11 6 0.002054031 0.000969342 0.000488516 12 6 0.001609717 0.000235607 -0.000411045 13 6 -0.000972772 0.000009479 0.000170445 14 6 0.000020404 0.000026633 0.000596916 15 6 0.000168717 0.000023952 0.000237328 16 6 -0.000023342 -0.000830080 0.000253033 17 6 -0.000086773 -0.000064381 -0.000252839 18 6 0.000787111 -0.000167208 -0.000252812 19 6 0.000433245 -0.000717934 0.001461140 20 6 0.000395702 -0.000085698 0.000036816 21 6 0.000397342 -0.000226704 -0.000783005 22 6 0.000531155 -0.000143178 -0.000672440 23 6 0.000194504 0.000094202 -0.000177116 24 6 -0.000772783 0.000211702 0.000614813 25 6 -0.000760063 0.000228721 0.000195817 26 6 -0.000341523 -0.001153328 -0.000427234 27 6 -0.000012578 0.000088276 0.000389670 28 6 0.000681279 -0.000021415 -0.000339795 29 6 0.000263913 -0.000153585 -0.000137882 30 6 -0.000005170 -0.000069239 0.000172162 31 6 0.000036532 -0.000020283 -0.000091157 32 1 -0.000296478 -0.000063081 -0.000152500 33 1 0.000280812 0.000191565 -0.000323327 34 1 0.000719970 0.001373971 0.000035072 35 1 0.000272582 -0.000206131 0.000200860 36 1 0.000103975 -0.000013027 -0.000117821 37 1 -0.000118804 0.000141703 -0.000097663 38 1 0.000310338 -0.000116488 0.000041073 39 1 -0.000006742 0.000020085 0.000279853 40 1 -0.000172353 0.000165161 -0.000016096 41 1 0.000072498 -0.000026921 0.000122446 42 1 0.000094371 -0.000046902 0.000081514 43 1 -0.000095411 0.000004647 0.000075681 44 1 -0.000511860 0.000510145 -0.000711191 45 1 0.000391693 0.000080038 -0.000098775 46 1 -0.000127224 0.000002829 -0.000229501 47 1 -0.000184226 -0.000170125 -0.000023505 48 1 0.000249703 0.000100281 -0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967160 RMS 0.000619160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002555258 RMS 0.000576139 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.75D-04 DEPred=-2.90D-04 R=-6.03D-01 Trust test=-6.03D-01 RLast= 2.14D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00215 0.00299 0.00315 0.00591 0.00760 Eigenvalues --- 0.01071 0.01115 0.01232 0.01453 0.01544 Eigenvalues --- 0.01629 0.01686 0.01710 0.01811 0.01818 Eigenvalues --- 0.02039 0.02117 0.02127 0.02177 0.02183 Eigenvalues --- 0.02211 0.02212 0.02215 0.02224 0.02237 Eigenvalues --- 0.02242 0.02244 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02381 0.02480 Eigenvalues --- 0.02526 0.02554 0.02586 0.04170 0.04424 Eigenvalues --- 0.04828 0.05363 0.05423 0.05529 0.05614 Eigenvalues --- 0.05830 0.06604 0.07262 0.09537 0.12610 Eigenvalues --- 0.14831 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16051 0.16488 Eigenvalues --- 0.17491 0.17739 0.19520 0.21946 0.22108 Eigenvalues --- 0.22304 0.22686 0.23315 0.23514 0.23690 Eigenvalues --- 0.23729 0.24369 0.24625 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26081 0.27364 0.27874 0.28966 0.29212 Eigenvalues --- 0.30522 0.31416 0.32876 0.34106 0.34558 Eigenvalues --- 0.34656 0.34710 0.34746 0.34887 0.35084 Eigenvalues --- 0.35387 0.35467 0.35533 0.35548 0.35579 Eigenvalues --- 0.35623 0.35647 0.35844 0.35915 0.36051 Eigenvalues --- 0.36185 0.37876 0.40330 0.42144 0.42805 Eigenvalues --- 0.43258 0.43379 0.43991 0.46061 0.46405 Eigenvalues --- 0.46925 0.47086 0.47184 0.47249 0.47434 Eigenvalues --- 0.48245 0.48471 0.48622 0.50106 0.51564 Eigenvalues --- 0.52131 0.53255 0.54085 0.55736 0.59753 Eigenvalues --- 0.62735 0.64947 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.14702440D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36188 0.34258 0.29554 Iteration 1 RMS(Cart)= 0.10441537 RMS(Int)= 0.00104777 Iteration 2 RMS(Cart)= 0.00307570 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28026 -0.00042 0.00225 -0.00430 -0.00204 3.27822 R2 3.24645 0.00041 0.00152 -0.00182 -0.00031 3.24614 R3 2.56358 0.00043 0.00196 -0.00276 -0.00080 2.56278 R4 2.54527 -0.00090 -0.00474 0.00693 0.00219 2.54747 R5 2.66026 -0.00034 -0.00435 0.00661 0.00226 2.66252 R6 1.84650 -0.00075 -0.00326 0.00512 0.00185 1.84835 R7 2.55755 -0.00154 -0.00108 0.00045 -0.00063 2.55693 R8 2.53739 0.00134 0.00355 -0.00451 -0.00095 2.53644 R9 2.74063 -0.00097 -0.00497 0.00702 0.00205 2.74268 R10 2.48957 -0.00004 -0.00034 0.00049 0.00015 2.48972 R11 2.56772 -0.00017 -0.00034 0.00033 -0.00001 2.56771 R12 2.49599 -0.00256 -0.00458 0.00545 0.00086 2.49685 R13 2.45763 -0.00059 -0.00163 0.00249 0.00086 2.45849 R14 2.61213 -0.00061 -0.00097 0.00113 0.00017 2.61230 R15 2.18771 -0.00084 -0.00082 0.00103 0.00022 2.18792 R16 2.04337 -0.00034 -0.00054 0.00042 -0.00012 2.04325 R17 2.04128 0.00012 0.00042 -0.00059 -0.00017 2.04111 R18 2.93390 -0.00030 -0.00026 0.00030 0.00004 2.93394 R19 2.05788 0.00085 0.00137 -0.00134 0.00003 2.05790 R20 2.05761 -0.00016 0.00082 -0.00148 -0.00066 2.05695 R21 2.95532 -0.00041 -0.00102 0.00234 0.00132 2.95663 R22 2.88364 -0.00043 0.00004 -0.00117 -0.00113 2.88251 R23 2.90080 0.00005 -0.00009 0.00023 0.00014 2.90094 R24 2.84966 -0.00141 -0.00194 0.00246 0.00052 2.85018 R25 2.06268 -0.00038 0.00071 -0.00130 -0.00059 2.06209 R26 2.06228 -0.00014 -0.00035 0.00039 0.00004 2.06232 R27 2.06272 0.00024 0.00055 -0.00055 -0.00000 2.06272 R28 2.06235 0.00004 -0.00000 0.00000 0.00000 2.06235 R29 2.57637 0.00050 0.00031 -0.00034 -0.00003 2.57633 R30 2.03985 -0.00015 -0.00029 0.00027 -0.00002 2.03983 R31 2.78469 0.00017 -0.00001 0.00027 0.00026 2.78495 R32 2.70859 0.00065 0.00132 -0.00141 -0.00010 2.70850 R33 2.64514 -0.00067 -0.00133 0.00149 0.00016 2.64530 R34 2.64416 -0.00102 -0.00157 0.00160 0.00003 2.64419 R35 2.61413 0.00039 0.00007 0.00023 0.00031 2.61444 R36 2.04791 0.00012 0.00053 -0.00072 -0.00018 2.04772 R37 2.64365 -0.00090 -0.00114 0.00097 -0.00017 2.64348 R38 2.04777 -0.00002 0.00020 -0.00035 -0.00015 2.04763 R39 2.64165 -0.00056 -0.00098 0.00103 0.00005 2.64170 R40 2.61567 0.00046 0.00022 0.00008 0.00029 2.61596 R41 2.04819 -0.00011 0.00005 -0.00023 -0.00018 2.04801 R42 2.04611 -0.00001 0.00011 -0.00018 -0.00007 2.04604 R43 2.63225 -0.00031 -0.00048 0.00038 -0.00011 2.63215 R44 2.63144 0.00051 0.00000 0.00033 0.00033 2.63177 R45 2.61474 -0.00018 0.00053 -0.00103 -0.00050 2.61424 R46 2.04318 0.00011 0.00009 0.00004 0.00013 2.04331 R47 2.61380 -0.00027 0.00034 -0.00074 -0.00040 2.61340 R48 2.62435 0.00025 0.00012 0.00008 0.00020 2.62455 R49 2.04698 -0.00008 -0.00005 -0.00002 -0.00007 2.04691 R50 2.61222 -0.00009 -0.00037 0.00054 0.00017 2.61239 R51 2.04704 0.00005 0.00018 -0.00024 -0.00005 2.04699 A1 1.56358 -0.00088 -0.00167 0.00189 0.00022 1.56381 A2 1.85869 0.00006 0.00639 -0.00931 -0.00292 1.85577 A3 1.90765 0.00098 0.00030 0.00150 0.00180 1.90945 A4 2.11230 -0.00068 -0.00427 0.00536 0.00109 2.11339 A5 2.26263 -0.00030 0.00385 -0.00661 -0.00276 2.25987 A6 1.79619 -0.00228 -0.00247 -0.00040 -0.00287 1.79331 A7 1.79109 -0.00137 -0.00092 -0.00174 -0.00265 1.78844 A8 1.96025 -0.00017 0.00024 0.00008 0.00032 1.96057 A9 2.00126 0.00236 0.00275 0.00050 0.00325 2.00451 A10 2.12743 -0.00122 -0.00114 -0.00074 -0.00188 2.12555 A11 2.15447 -0.00114 -0.00160 0.00022 -0.00138 2.15309 A12 1.92858 0.00031 0.00033 0.00014 0.00047 1.92906 A13 2.14410 0.00027 0.00046 0.00020 0.00066 2.14476 A14 2.21043 -0.00057 -0.00075 -0.00042 -0.00117 2.20926 A15 1.96466 0.00097 0.00057 0.00118 0.00175 1.96641 A16 1.89967 -0.00029 0.00337 -0.00617 -0.00280 1.89686 A17 1.85756 -0.00046 -0.00265 0.00251 -0.00014 1.85742 A18 1.92837 -0.00053 -0.00325 0.00442 0.00117 1.92954 A19 1.91671 -0.00007 0.00040 -0.00090 -0.00049 1.91622 A20 1.89441 0.00038 0.00169 -0.00127 0.00042 1.89483 A21 1.91606 -0.00030 0.00215 -0.00434 -0.00220 1.91387 A22 1.92406 -0.00085 -0.00288 0.00587 0.00300 1.92706 A23 1.87053 0.00059 -0.00110 -0.00003 -0.00114 1.86939 A24 1.91066 0.00143 0.00169 0.00110 0.00280 1.91346 A25 1.91380 -0.00097 -0.00125 0.00081 -0.00044 1.91336 A26 1.92841 0.00005 0.00133 -0.00348 -0.00214 1.92626 A27 1.94750 0.00029 -0.00187 0.00202 0.00016 1.94767 A28 1.93429 -0.00014 -0.00353 0.00829 0.00477 1.93906 A29 1.88282 -0.00009 0.00163 -0.00347 -0.00186 1.88096 A30 1.91156 -0.00084 -0.00131 -0.00082 -0.00211 1.90945 A31 1.90007 -0.00008 0.00253 -0.00497 -0.00244 1.89763 A32 1.88608 0.00089 0.00284 -0.00144 0.00140 1.88748 A33 1.92440 0.00028 -0.00233 0.00405 0.00172 1.92611 A34 1.92468 0.00013 0.00230 -0.00294 -0.00064 1.92404 A35 1.93368 -0.00023 -0.00039 -0.00013 -0.00052 1.93316 A36 1.89608 -0.00012 0.00102 -0.00151 -0.00050 1.89558 A37 1.89669 -0.00015 -0.00151 0.00165 0.00014 1.89684 A38 1.88736 0.00008 0.00094 -0.00118 -0.00023 1.88713 A39 1.98206 0.00103 0.00096 -0.00103 -0.00007 1.98198 A40 2.13782 0.00136 -0.00144 0.00326 0.00180 2.13962 A41 2.16294 -0.00240 0.00058 -0.00272 -0.00216 2.16078 A42 1.92720 0.00047 0.00061 -0.00009 0.00051 1.92771 A43 2.11004 -0.00020 0.00133 -0.00241 -0.00108 2.10896 A44 2.24572 -0.00028 -0.00195 0.00252 0.00057 2.24628 A45 1.99161 -0.00045 -0.00013 -0.00090 -0.00103 1.99058 A46 2.08597 0.00027 -0.00048 0.00144 0.00097 2.08694 A47 2.20554 0.00017 0.00058 -0.00053 0.00006 2.20560 A48 2.11179 0.00020 0.00134 -0.00185 -0.00052 2.11127 A49 2.09356 0.00022 -0.00022 0.00084 0.00063 2.09418 A50 2.07784 -0.00042 -0.00112 0.00101 -0.00011 2.07773 A51 2.10683 0.00029 0.00067 -0.00058 0.00010 2.10693 A52 2.09925 -0.00031 -0.00150 0.00170 0.00020 2.09945 A53 2.07699 0.00002 0.00080 -0.00109 -0.00029 2.07670 A54 2.08838 0.00031 0.00148 -0.00180 -0.00032 2.08806 A55 2.09824 0.00018 0.00169 -0.00208 -0.00039 2.09785 A56 2.09653 -0.00050 -0.00317 0.00388 0.00071 2.09724 A57 2.09218 0.00017 0.00096 -0.00111 -0.00016 2.09202 A58 2.09293 0.00058 0.00220 -0.00261 -0.00041 2.09252 A59 2.09807 -0.00076 -0.00316 0.00372 0.00056 2.09864 A60 2.08777 0.00054 0.00244 -0.00292 -0.00048 2.08728 A61 2.09633 -0.00053 -0.00312 0.00380 0.00068 2.09701 A62 2.09908 -0.00001 0.00068 -0.00088 -0.00020 2.09888 A63 2.10744 0.00004 -0.00033 0.00058 0.00025 2.10769 A64 2.08492 -0.00025 -0.00201 0.00266 0.00065 2.08558 A65 2.09079 0.00021 0.00235 -0.00326 -0.00091 2.08988 A66 2.10818 -0.00145 -0.00178 0.00051 -0.00125 2.10692 A67 2.13402 0.00126 0.00074 0.00051 0.00127 2.13529 A68 2.04096 0.00019 0.00095 -0.00099 -0.00003 2.04093 A69 2.09205 0.00007 0.00026 -0.00049 -0.00022 2.09183 A70 2.09130 -0.00011 -0.00170 0.00245 0.00075 2.09205 A71 2.09984 0.00004 0.00143 -0.00197 -0.00053 2.09930 A72 2.06774 0.00009 0.00185 -0.00277 -0.00092 2.06682 A73 2.07497 -0.00009 -0.00032 0.00038 0.00007 2.07504 A74 2.14047 -0.00000 -0.00153 0.00239 0.00086 2.14133 A75 2.06138 0.00003 0.00123 -0.00191 -0.00068 2.06070 A76 2.10004 -0.00012 -0.00261 0.00388 0.00127 2.10131 A77 2.12177 0.00009 0.00137 -0.00197 -0.00060 2.12117 A78 2.07902 0.00013 -0.00016 0.00046 0.00030 2.07932 A79 2.12198 0.00005 0.00146 -0.00214 -0.00068 2.12130 A80 2.08218 -0.00018 -0.00130 0.00168 0.00038 2.08256 A81 2.07702 0.00085 0.00122 -0.00081 0.00042 2.07743 A82 2.05369 -0.00044 -0.00048 0.00028 -0.00019 2.05350 A83 2.15248 -0.00041 -0.00075 0.00053 -0.00023 2.15225 A84 3.13356 0.00069 0.00601 0.00019 0.00620 3.13976 A85 3.14604 -0.00026 -0.00360 0.00398 0.00038 3.14642 D1 0.00351 -0.00007 -0.00393 0.00773 0.00380 0.00732 D2 3.11691 -0.00037 0.00105 -0.01065 -0.00963 3.10728 D3 0.00396 0.00006 0.00275 -0.00479 -0.00204 0.00192 D4 -3.11674 0.00004 0.00347 -0.00545 -0.00198 -3.11872 D5 1.27057 -0.00012 -0.04502 0.05678 0.01176 1.28233 D6 -0.83565 -0.00117 -0.04668 0.05447 0.00779 -0.82786 D7 -2.93518 -0.00111 -0.04597 0.05533 0.00936 -2.92582 D8 0.00114 0.00006 0.00154 -0.00213 -0.00058 0.00056 D9 3.10888 0.00011 -0.00149 0.00456 0.00307 3.11195 D10 -0.00194 -0.00007 -0.00155 0.00151 -0.00004 -0.00197 D11 -3.13085 -0.00010 -0.00531 0.00760 0.00230 -3.12855 D12 -3.10585 -0.00012 0.00207 -0.00626 -0.00420 -3.11005 D13 0.04842 -0.00015 -0.00169 -0.00017 -0.00187 0.04655 D14 -1.57030 -0.00016 -0.00956 0.01506 0.00550 -1.56480 D15 2.56891 0.00008 -0.00822 0.01304 0.00483 2.57374 D16 0.53029 0.00003 -0.01047 0.01629 0.00583 0.53611 D17 1.52979 -0.00007 -0.01342 0.02352 0.01009 1.53988 D18 -0.61419 0.00016 -0.01208 0.02150 0.00942 -0.60477 D19 -2.65280 0.00011 -0.01433 0.02475 0.01041 -2.64239 D20 -0.00002 -0.00004 -0.00110 0.00213 0.00104 0.00102 D21 3.13339 0.00002 -0.00005 0.00041 0.00036 3.13375 D22 -0.00110 -0.00001 0.00021 -0.00127 -0.00106 -0.00216 D23 -3.13436 -0.00006 -0.00086 0.00049 -0.00037 -3.13473 D24 0.00178 0.00005 0.00081 -0.00019 0.00061 0.00240 D25 3.13010 0.00008 0.00475 -0.00657 -0.00181 3.12829 D26 -0.00996 0.00005 0.00396 -0.00842 -0.00446 -0.01442 D27 -3.12288 0.00029 -0.00106 0.01016 0.00908 -3.11380 D28 0.01329 -0.00001 -0.00180 0.00466 0.00286 0.01615 D29 -3.13943 -0.00005 -0.00341 0.00597 0.00255 -3.13687 D30 0.93677 0.00014 -0.02077 0.02069 -0.00008 0.93669 D31 3.05107 -0.00019 -0.02188 0.02590 0.00402 3.05508 D32 -1.11388 0.00017 -0.01995 0.02281 0.00286 -1.11102 D33 3.06456 0.00005 -0.01838 0.01675 -0.00162 3.06294 D34 -1.10432 -0.00027 -0.01949 0.02196 0.00247 -1.10185 D35 1.01392 0.00009 -0.01756 0.01888 0.00132 1.01524 D36 -1.12941 0.00014 -0.01807 0.01739 -0.00068 -1.13009 D37 0.98489 -0.00019 -0.01918 0.02260 0.00341 0.98830 D38 3.10313 0.00018 -0.01726 0.01951 0.00226 3.10539 D39 -1.01260 -0.00065 -0.02121 -0.05531 -0.07652 -1.08911 D40 1.12272 -0.00161 -0.02666 -0.04906 -0.07572 1.04700 D41 -3.09891 -0.00066 -0.02425 -0.04818 -0.07243 3.11184 D42 -3.12205 -0.00066 -0.02315 -0.05434 -0.07750 3.08364 D43 -0.98673 -0.00163 -0.02860 -0.04810 -0.07670 -1.06343 D44 1.07482 -0.00068 -0.02619 -0.04722 -0.07341 1.00141 D45 1.05173 -0.00042 -0.02354 -0.05385 -0.07739 0.97435 D46 -3.09613 -0.00138 -0.02899 -0.04761 -0.07659 3.11046 D47 -1.03458 -0.00043 -0.02658 -0.04673 -0.07331 -1.10788 D48 -0.03652 0.00043 0.01585 0.00470 0.02056 -0.01596 D49 3.11337 0.00080 0.02340 -0.00085 0.02255 3.13592 D50 2.04238 -0.00012 0.01710 -0.00007 0.01702 2.05940 D51 -1.09092 0.00025 0.02464 -0.00562 0.01902 -1.07190 D52 -2.13328 0.00107 0.01924 -0.00039 0.01885 -2.11443 D53 1.01661 0.00144 0.02679 -0.00595 0.02084 1.03745 D54 1.00842 -0.00025 -0.00829 0.01552 0.00722 1.01564 D55 3.10226 -0.00013 -0.00705 0.01434 0.00729 3.10955 D56 -1.09199 -0.00009 -0.00463 0.01089 0.00625 -1.08574 D57 -1.13991 0.00032 -0.00164 0.00416 0.00252 -1.13738 D58 0.95394 0.00044 -0.00040 0.00299 0.00260 0.95653 D59 3.04287 0.00047 0.00202 -0.00047 0.00156 3.04443 D60 3.08449 -0.00023 -0.00580 0.00927 0.00347 3.08796 D61 -1.10485 -0.00011 -0.00456 0.00809 0.00354 -1.10131 D62 0.98408 -0.00008 -0.00214 0.00464 0.00250 0.98658 D63 2.41144 -0.00002 -0.01339 0.00714 -0.00623 2.40520 D64 -0.76131 -0.00029 -0.00789 -0.01313 -0.02101 -0.78232 D65 -1.71562 -0.00032 -0.01901 0.01475 -0.00426 -1.71988 D66 1.39481 -0.00060 -0.01351 -0.00552 -0.01903 1.37578 D67 0.35187 -0.00037 -0.01505 0.00749 -0.00757 0.34430 D68 -2.82088 -0.00065 -0.00956 -0.01278 -0.02234 -2.84322 D69 -0.01037 -0.00004 -0.00119 0.00123 0.00004 -0.01033 D70 -3.13995 -0.00001 0.00056 -0.00019 0.00037 -3.13958 D71 3.10826 -0.00002 -0.00192 0.00187 -0.00004 3.10821 D72 -0.02132 0.00001 -0.00017 0.00045 0.00028 -0.02104 D73 2.84084 0.00005 0.00121 -0.00101 0.00020 2.84104 D74 -0.30222 0.00002 0.00005 0.00031 0.00036 -0.30186 D75 -0.31336 0.00001 -0.00063 0.00047 -0.00016 -0.31351 D76 2.82677 -0.00002 -0.00179 0.00179 0.00000 2.82677 D77 3.12980 -0.00002 -0.00223 0.00312 0.00089 3.13070 D78 -0.02806 -0.00005 -0.00408 0.00537 0.00129 -0.02677 D79 -0.01034 -0.00000 -0.00108 0.00182 0.00074 -0.00960 D80 3.11499 -0.00003 -0.00293 0.00406 0.00113 3.11612 D81 -3.13320 0.00003 0.00238 -0.00320 -0.00082 -3.13402 D82 -0.00045 0.00006 0.00378 -0.00502 -0.00124 -0.00169 D83 0.00696 0.00001 0.00124 -0.00191 -0.00067 0.00629 D84 3.13971 0.00004 0.00264 -0.00373 -0.00109 3.13862 D85 0.00693 -0.00001 -0.00017 -0.00001 -0.00018 0.00675 D86 3.13975 -0.00002 -0.00052 0.00041 -0.00011 3.13965 D87 -3.11860 0.00002 0.00168 -0.00225 -0.00057 -3.11918 D88 0.01423 0.00001 0.00133 -0.00183 -0.00050 0.01372 D89 3.13822 0.00002 0.00159 -0.00229 -0.00070 3.13751 D90 -0.00005 0.00002 0.00129 -0.00175 -0.00047 -0.00052 D91 0.00538 0.00002 0.00191 -0.00268 -0.00077 0.00461 D92 -3.13289 0.00002 0.00161 -0.00214 -0.00053 -3.13342 D93 -3.14154 -0.00001 -0.00143 0.00220 0.00077 -3.14077 D94 0.00423 -0.00004 -0.00233 0.00315 0.00083 0.00506 D95 -0.00327 -0.00001 -0.00113 0.00167 0.00054 -0.00274 D96 -3.14069 -0.00004 -0.00203 0.00262 0.00059 -3.14010 D97 -0.00024 -0.00000 -0.00014 0.00018 0.00003 -0.00020 D98 -3.13296 -0.00003 -0.00153 0.00198 0.00045 -3.13251 D99 3.13717 0.00002 0.00075 -0.00076 -0.00002 3.13715 D100 0.00445 -0.00001 -0.00064 0.00104 0.00040 0.00485 D101 -3.12841 0.00007 0.00267 -0.00212 0.00056 -3.12785 D102 0.01330 0.00016 0.00030 0.00218 0.00248 0.01578 D103 0.00532 -0.00028 -0.00448 0.00315 -0.00133 0.00400 D104 -3.13616 -0.00019 -0.00685 0.00746 0.00060 -3.13556 D105 -0.01465 0.00045 0.00048 0.00290 0.00338 -0.01127 D106 3.12828 -0.00012 -0.00355 0.00316 -0.00038 3.12790 D107 3.13493 0.00082 0.00778 -0.00246 0.00531 3.14024 D108 -0.00532 0.00025 0.00375 -0.00220 0.00155 -0.00377 D109 3.13869 0.00014 0.00249 -0.00206 0.00043 3.13912 D110 -0.00191 0.00011 0.00231 -0.00222 0.00009 -0.00182 D111 -0.00301 0.00005 0.00488 -0.00638 -0.00150 -0.00452 D112 3.13957 0.00002 0.00470 -0.00655 -0.00185 3.13773 D113 3.14070 0.00008 0.00073 -0.00007 0.00067 3.14137 D114 0.00150 -0.00008 -0.00152 0.00134 -0.00018 0.00131 D115 -0.00189 0.00011 0.00092 0.00009 0.00101 -0.00088 D116 -3.14109 -0.00006 -0.00134 0.00150 0.00016 -3.14094 D117 0.00201 -0.00015 -0.00175 0.00094 -0.00081 0.00121 D118 -3.13772 -0.00027 -0.00247 0.00060 -0.00187 -3.13959 D119 3.14119 0.00002 0.00054 -0.00048 0.00006 3.14124 D120 0.00145 -0.00010 -0.00018 -0.00082 -0.00100 0.00045 D121 -3.13862 -0.00060 -0.00460 0.00041 -0.00419 3.14038 D122 0.00165 -0.00004 -0.00063 0.00014 -0.00048 0.00117 D123 0.00116 -0.00048 -0.00389 0.00073 -0.00316 -0.00200 D124 3.14143 0.00008 0.00008 0.00047 0.00055 -3.14120 Item Value Threshold Converged? Maximum Force 0.002555 0.000002 NO RMS Force 0.000576 0.000001 NO Maximum Displacement 0.399925 0.000006 NO RMS Displacement 0.104891 0.000004 NO Predicted change in Energy=-3.683408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977713 7.912655 6.689859 2 9 0 -1.994489 10.795495 2.797640 3 9 0 2.397559 9.349471 -0.023683 4 8 0 1.089049 8.449599 4.506652 5 7 0 1.122351 11.246093 5.066637 6 7 0 2.144332 10.992000 5.916215 7 7 0 2.694678 12.660156 4.501615 8 7 0 -0.489148 7.383977 6.506569 9 7 0 3.762968 4.204443 11.983124 10 6 0 3.059515 11.861172 5.538333 11 6 0 1.471083 12.239449 4.234052 12 6 0 -0.102566 10.469064 5.114174 13 6 0 -0.052261 9.216182 4.198615 14 6 0 -1.350650 8.366424 4.398655 15 6 0 -1.385765 7.157383 3.453378 16 6 0 -1.474212 7.891231 5.824750 17 6 0 -2.194831 7.202525 8.043961 18 6 0 -0.874130 6.995757 7.776221 19 6 0 2.981834 4.680278 11.273259 20 6 0 0.120514 6.404592 8.688963 21 6 0 -0.120110 6.330172 10.065952 22 6 0 0.811732 5.762524 10.916551 23 6 0 2.010888 5.264804 10.395838 24 6 0 2.267339 5.339350 9.023658 25 6 0 1.325641 5.906042 8.182009 26 6 0 0.078688 9.650711 2.742332 27 6 0 1.195312 9.292633 1.990652 28 6 0 1.303350 9.710192 0.676213 29 6 0 0.337031 10.480502 0.055407 30 6 0 -0.783329 10.842147 0.792237 31 6 0 -0.888860 10.424058 2.105684 32 1 0 4.019737 11.927579 6.030929 33 1 0 0.809816 12.625552 3.472287 34 1 0 0.904695 8.013685 5.362621 35 1 0 -2.205644 9.007864 4.178917 36 1 0 -2.747406 6.963269 8.939836 37 1 0 -1.036193 6.731346 10.483157 38 1 0 0.617557 5.710933 11.981318 39 1 0 3.196277 4.952022 8.621679 40 1 0 1.518121 5.957369 7.117776 41 1 0 1.973061 8.687951 2.436317 42 1 0 0.459417 10.786388 -0.976450 43 1 0 -1.575222 11.442733 0.361458 44 1 0 -0.935264 11.113133 4.835424 45 1 0 -0.232906 10.163150 6.150631 46 1 0 -0.511110 6.524672 3.613583 47 1 0 -2.283359 6.563011 3.633703 48 1 0 -1.396739 7.481270 2.411254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942355 0.000000 3 F 8.719498 5.416727 0.000000 4 O 4.646854 4.234638 4.800614 0.000000 5 N 5.527855 3.881504 5.579846 2.852205 0.000000 6 N 6.026295 5.185938 6.168015 3.092620 1.353067 7 N 7.713831 5.326234 5.614912 4.506313 2.188843 8 N 2.550697 5.259341 7.405432 2.761507 4.425638 9 N 9.338431 12.687136 13.133890 9.003824 10.217412 10 C 7.305130 5.847223 6.138636 4.072584 2.086486 11 C 6.674124 4.019760 5.228636 3.818799 1.342225 12 C 4.157461 3.008698 5.822515 2.422244 1.451363 13 C 4.057555 2.868660 4.883357 1.408944 2.500742 14 C 2.846552 2.979625 5.879841 2.443504 3.854144 15 C 3.685044 3.746518 5.586478 2.983942 5.060711 16 C 1.734759 4.227155 7.163885 2.935892 4.309521 17 C 1.717784 6.361876 9.528185 4.985140 6.018189 18 C 2.538887 6.362350 8.779660 4.081399 5.421545 19 C 8.183643 11.575655 12.237795 7.973543 9.224411 20 C 3.983676 7.645976 9.474568 4.755190 6.129034 21 C 4.697675 8.733886 10.828460 6.071232 7.120614 22 C 6.070246 9.956023 11.621951 6.955867 8.024183 23 C 6.755112 10.215880 11.198233 6.758345 8.060130 24 C 6.291191 9.311068 9.897090 5.609399 7.201293 25 C 4.977134 7.995089 8.963235 4.475925 6.185710 26 C 5.286341 2.368893 3.621981 2.361424 3.006138 27 C 6.434363 3.617271 2.346524 2.655608 3.644587 28 C 7.597538 4.068670 1.348061 4.038228 4.654844 29 C 7.848396 3.613177 2.351864 4.950119 5.129842 30 C 6.941123 2.343229 3.607195 4.798641 4.697369 31 C 5.628954 1.356166 4.060725 3.684461 3.672595 32 H 8.094326 6.921466 6.777641 4.796739 3.128758 33 H 6.849054 3.415901 5.047321 4.311202 2.131323 34 H 4.104249 4.766851 5.746759 0.978106 3.253220 35 H 2.846122 2.268951 6.242437 3.357688 4.107708 36 H 2.452911 7.278697 10.607040 6.048197 6.951207 37 H 4.422002 8.746589 11.359530 6.571732 7.374344 38 H 6.765581 10.817371 12.669941 7.974537 8.871619 39 H 7.114452 9.747290 9.732306 5.797146 7.520294 40 H 4.921258 7.376278 7.954885 3.635008 5.686335 41 H 6.572965 4.507078 2.582520 2.263752 3.766481 42 H 8.879443 4.501721 2.594010 5.993449 6.096697 43 H 7.380860 2.555324 4.507002 5.765398 5.427179 44 H 4.225351 2.318495 6.150539 3.361599 2.074829 45 H 3.590190 3.839999 6.760442 2.717810 2.045613 46 H 4.180204 4.594138 5.446975 2.657710 5.203016 47 H 3.412295 4.323930 6.561389 3.961614 5.965184 48 H 4.581707 3.389792 4.880142 3.392269 5.250787 6 7 8 9 10 6 N 0.000000 7 N 2.255374 0.000000 8 N 4.505726 6.480327 0.000000 9 N 9.246530 11.340781 7.627752 0.000000 10 C 1.317503 1.358773 5.794460 10.032731 0.000000 11 C 2.199787 1.321275 5.708104 11.395709 2.089822 12 C 2.442392 3.605646 3.406754 10.068283 3.480895 13 C 3.305858 4.415703 2.979010 10.013596 4.298135 14 C 4.627260 5.900119 2.480058 10.049645 5.741227 15 C 5.764671 6.930319 3.190179 10.391626 6.799499 16 C 4.766235 6.470933 1.300975 8.885159 6.033005 17 C 6.141316 8.138872 2.303444 7.746023 7.455825 18 C 5.342350 7.452842 1.382369 6.855082 6.644846 19 C 8.320888 10.469769 6.486836 1.157799 9.190248 20 C 5.729597 7.955644 2.468547 5.381416 6.952587 21 C 6.639327 8.885581 3.730403 4.824165 7.823127 22 C 7.357079 9.605946 4.875381 3.503568 8.436307 23 C 7.272249 9.481595 5.086009 2.591067 8.258756 24 C 6.451650 8.615432 4.256108 3.504764 7.437015 25 C 5.627704 7.812657 2.878341 4.825400 6.742323 26 C 4.017396 4.358352 4.430575 11.341429 4.646406 27 C 4.381613 4.460185 5.184002 11.503567 4.760115 28 C 5.459661 5.027105 6.528199 12.814416 5.599200 29 C 6.154432 5.484355 7.203369 13.906704 6.275400 30 C 5.903287 5.400108 6.685736 13.782739 6.191226 31 C 4.903361 4.856167 5.363735 12.565307 5.425683 32 H 2.098955 2.152034 6.418769 9.754045 1.081243 33 H 3.228344 2.147887 6.194213 12.331689 3.148645 34 H 3.273153 5.053222 1.909960 8.155435 4.413308 35 H 5.086973 6.120173 3.316826 10.936309 6.140951 36 H 7.021543 9.042599 3.346269 7.697903 8.323462 37 H 7.008985 9.211353 4.066748 5.627352 8.218347 38 H 8.185731 10.418833 5.830673 3.487568 9.235836 39 H 6.701303 8.754533 4.895963 3.489889 7.567171 40 H 5.213771 7.290811 2.537305 5.637704 6.302812 41 H 4.177040 4.534821 4.932521 10.697997 4.568612 42 H 7.098594 6.206174 8.274766 14.905906 7.096342 43 H 6.700265 6.070837 7.444155 14.695314 6.961028 44 H 3.265990 3.959947 4.110760 10.995136 4.124548 45 H 2.528478 4.186291 2.813566 9.246144 3.754760 46 H 5.684233 6.979243 3.017988 9.679899 6.703153 47 H 6.665602 7.918920 3.485188 10.575148 7.761729 48 H 6.095011 6.923161 4.195806 11.356975 6.987157 11 12 13 14 15 11 C 0.000000 12 C 2.526905 0.000000 13 C 3.385554 1.552576 0.000000 14 C 4.794747 2.547700 1.564583 0.000000 15 C 5.882043 3.920723 2.563643 1.535110 0.000000 16 C 5.487448 3.005255 2.534119 1.508252 2.483900 17 C 7.302393 4.861225 4.840673 3.918617 4.661553 18 C 6.748578 4.443610 4.290108 3.676106 4.356015 19 C 10.439055 8.997661 8.934806 8.922907 9.293143 20 C 7.464303 5.417454 5.300765 4.941644 5.499719 21 C 8.453550 6.453746 6.539060 6.146447 6.783236 22 C 9.329582 7.526954 7.602954 7.344329 7.904023 23 C 9.322267 7.710187 7.633842 7.542294 7.957189 24 C 8.437162 6.871279 6.609948 6.606336 6.904956 25 C 7.464553 5.680894 5.359391 5.246883 5.592631 26 C 3.296295 2.515589 1.525359 2.536889 2.977733 27 C 3.713842 3.581182 2.537200 3.624674 3.655245 28 C 4.368466 4.716777 3.806447 4.765082 4.632582 29 C 4.673440 5.077844 4.349278 5.116776 5.055428 30 C 4.345218 4.391101 3.844688 4.411043 4.584984 31 C 3.659908 3.109871 2.557190 3.115257 3.568523 32 H 3.133953 4.467783 5.224004 6.647346 7.656239 33 H 1.080110 2.859838 3.590895 4.864765 5.892521 34 H 4.410391 2.665556 1.927868 2.477950 3.102365 35 H 4.895356 2.726307 2.163526 1.091213 2.150091 36 H 8.232748 5.824214 5.900730 4.953998 5.656233 37 H 8.699250 6.608190 6.829203 6.308212 7.051348 38 H 10.167112 8.385467 8.561887 8.271775 8.878698 39 H 8.679525 7.322753 6.949788 7.082840 7.250521 40 H 6.912496 5.195810 4.648383 4.628933 4.827049 41 H 4.012103 3.827729 2.736174 3.873139 3.828676 42 H 5.503108 6.124722 5.432187 6.166387 6.016457 43 H 4.991164 5.070015 4.690491 5.080656 5.287730 44 H 2.724104 1.088996 2.187154 2.812068 4.214376 45 H 3.299678 1.088493 2.177096 2.747180 4.199868 46 H 6.080522 4.239918 2.792316 2.170994 1.091334 47 H 6.832145 4.712208 3.512299 2.169653 1.091545 48 H 5.846988 4.231734 2.830583 2.176094 1.091350 16 17 18 19 20 16 C 0.000000 17 C 2.432798 0.000000 18 C 2.229397 1.363337 0.000000 19 C 7.736460 6.602118 5.697295 0.000000 20 C 3.599577 2.532497 1.473733 4.223625 0.000000 21 C 4.717869 3.025544 2.500883 3.715077 1.399835 22 C 5.973556 4.400545 3.771560 2.451089 2.419129 23 C 6.319722 5.193665 4.264026 1.433274 2.790351 24 C 5.544755 4.933780 3.764121 2.450630 2.419839 25 C 4.163751 3.754151 2.488199 3.715010 1.399245 26 C 3.874089 6.266560 5.770328 10.291267 6.775061 27 C 4.877560 7.245976 6.559805 10.518188 7.373150 28 C 6.126247 8.532841 7.906940 11.849673 8.748157 29 C 6.578012 8.998470 8.556947 12.902627 9.549775 30 C 5.874641 8.235696 7.973644 12.727800 9.103136 31 C 4.537544 6.880914 6.626346 11.489896 7.779106 32 H 6.820418 8.062214 7.163718 9.004590 7.264467 33 H 5.758877 7.703073 7.283826 11.344611 8.147956 34 H 2.426470 4.177874 3.166365 7.096601 3.777389 35 H 2.119111 4.265904 4.331525 9.796307 5.703381 36 H 3.490831 1.079433 2.205497 6.594021 2.932579 37 H 4.820576 2.741191 2.724643 4.579921 2.159600 38 H 6.858027 5.063314 4.643139 2.674585 3.401150 39 H 6.186698 5.870483 4.632479 2.674080 3.402177 40 H 3.790224 4.024208 2.689734 4.587097 2.149871 41 H 4.898972 7.143072 6.283677 9.755542 6.909503 42 H 7.640496 10.062650 9.631017 13.917706 10.617683 43 H 6.516972 8.796825 8.674436 13.622223 9.879560 44 H 3.413193 5.212876 5.060120 9.908128 6.175337 45 H 2.609340 4.024816 3.617470 8.163195 4.549152 46 H 2.772059 4.787761 4.204910 8.618183 5.115940 47 H 2.686927 4.457263 4.397005 9.467300 5.599942 48 H 3.438899 5.695791 5.412182 10.273879 6.547588 21 22 23 24 25 21 C 0.000000 22 C 1.383500 0.000000 23 C 2.405200 1.398871 0.000000 24 C 2.787116 2.425059 1.397928 0.000000 25 C 2.412327 2.786112 2.404535 1.384307 0.000000 26 C 8.043687 9.081476 9.030267 7.926732 6.720678 27 C 8.701550 9.606273 9.356053 8.138848 7.058249 28 C 10.080574 10.985914 10.711359 9.471714 8.414810 29 C 10.846438 11.851123 11.701701 10.516038 9.377883 30 C 10.334387 11.438904 11.451792 10.360677 9.133543 31 C 8.984250 10.112037 10.185926 9.147360 7.889119 32 H 8.046783 8.495205 8.214650 7.445273 6.938603 33 H 9.163677 10.125128 10.176381 9.275280 8.221883 34 H 5.099584 5.993539 5.840658 4.734137 3.545180 35 H 6.795342 8.064274 8.392840 7.545667 6.173818 36 H 2.927736 4.244603 5.257955 5.271793 4.275716 37 H 1.083609 2.131026 3.382761 3.870544 3.399216 38 H 2.143884 1.083556 2.157348 3.406994 3.869651 39 H 3.870871 3.407257 2.156529 1.083760 2.145401 40 H 3.393306 3.868804 3.386467 2.139079 1.082716 41 H 8.255411 9.045505 8.664487 7.395456 6.416474 42 H 11.921760 12.915371 12.736714 11.530002 10.413716 43 H 11.064937 12.221796 12.317295 11.271657 10.011541 44 H 7.134396 8.286200 8.590749 7.818857 6.589774 45 H 5.480344 6.570447 6.859313 6.146100 4.967749 46 H 6.467131 7.460839 7.344844 6.196263 4.962547 47 H 6.790264 7.953631 8.114948 7.159456 5.843250 48 H 7.845330 8.953854 8.959811 7.857300 6.572237 26 27 28 29 30 26 C 0.000000 27 C 1.392872 0.000000 28 C 2.402537 1.383394 0.000000 29 C 2.823980 2.427520 1.382949 0.000000 30 C 2.442430 2.784279 2.376764 1.388853 0.000000 31 C 1.392672 2.374263 2.712706 2.389483 1.382417 32 H 5.615235 5.589648 6.400668 7.166813 7.189680 33 H 3.149137 3.667725 4.069513 4.061999 3.591839 34 H 3.198133 3.618058 4.999949 5.879962 5.633651 35 H 2.774022 4.054146 5.007518 5.063318 4.105748 36 H 7.322446 8.322387 9.604254 10.040805 9.235078 37 H 8.347816 9.146718 10.512999 11.166015 10.529794 38 H 10.058384 10.629007 12.011236 12.847367 12.389002 39 H 8.146395 8.174062 9.452714 10.588692 10.575017 40 H 5.904003 6.124997 7.458120 8.469402 8.316860 41 H 2.146905 1.081273 2.142769 3.399790 3.865391 42 H 3.906925 3.402431 2.145160 1.083178 2.162356 43 H 3.408126 3.866919 3.374454 2.162468 1.083222 44 H 2.747328 3.993282 4.927340 4.986734 4.055105 45 H 3.460663 4.483641 5.703903 6.130032 5.429216 46 H 3.298341 3.634196 4.697653 5.387815 5.164754 47 H 3.988446 4.717160 5.613910 5.917549 5.351170 48 H 2.644423 3.190089 3.907549 4.189435 3.780606 31 32 33 34 35 31 C 0.000000 32 H 6.462387 0.000000 33 H 3.098335 4.163822 0.000000 34 H 4.431069 5.046651 4.985146 0.000000 35 H 2.835105 7.121100 4.762351 3.473292 0.000000 36 H 7.882696 8.882587 8.637671 5.218974 5.209629 37 H 9.156413 8.507973 9.343539 5.624174 6.803941 38 H 11.045859 9.253575 10.965971 7.013720 8.928477 39 H 9.438735 7.486552 9.544344 5.024598 8.085094 40 H 7.132036 6.563744 7.632559 2.772237 5.639933 41 H 3.363625 5.254075 4.234511 3.187365 4.538786 42 H 3.383590 7.942390 4.826652 6.933252 6.069885 43 H 2.133334 7.980071 4.094475 6.551335 4.571543 44 H 2.815753 5.161840 2.681577 3.642796 2.545000 45 H 4.106087 4.605704 3.784735 2.556422 3.018947 46 H 4.197816 7.454095 6.243840 2.698295 3.058969 47 H 4.380314 8.617094 6.807950 3.906060 2.506114 48 H 3.001885 7.887327 5.697220 3.780295 2.471730 36 37 38 39 40 36 H 0.000000 37 H 2.316005 0.000000 38 H 4.705522 2.453695 0.000000 39 H 6.282811 4.954280 4.302664 0.000000 40 H 4.746205 4.295271 4.952352 2.467520 0.000000 41 H 8.219069 8.811104 10.089949 7.328855 5.438667 42 H 11.101022 12.247564 13.917220 11.560896 9.484555 43 H 9.748240 11.177500 13.140889 11.538101 9.236115 44 H 6.111582 7.148925 9.091690 8.328544 6.148995 45 H 4.933722 5.585099 7.385285 6.709786 4.657259 46 H 5.793303 6.892712 8.482633 6.426428 4.088885 47 H 5.341404 6.964107 8.878290 7.582981 5.191996 48 H 6.686928 8.114678 9.938692 8.127870 5.741953 41 42 43 44 45 41 H 0.000000 42 H 4.282702 0.000000 43 H 4.948149 2.522012 0.000000 44 H 4.482809 5.985799 4.531507 0.000000 45 H 4.564935 7.187700 6.078953 1.767921 0.000000 46 H 3.498118 6.338182 5.991324 4.767261 4.444382 47 H 4.905733 6.827389 5.917832 4.895417 4.847709 48 H 3.579421 5.083863 4.463934 4.390899 4.746570 46 47 48 46 H 0.000000 47 H 1.772778 0.000000 48 H 1.773418 1.767393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2287694 0.0721228 0.0652389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.2991662163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.039857 -0.000230 -0.002889 Rot= 0.999999 -0.000263 -0.000581 0.001064 Ang= -0.14 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3459 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 1529. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77621130 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000441887 0.000875934 -0.000192028 2 9 -0.000535800 0.000487988 0.000498268 3 9 -0.001460669 0.000466619 0.000727532 4 8 -0.002354151 0.000392553 0.000473312 5 7 -0.000424991 -0.001556249 0.001313116 6 7 -0.000264442 -0.000935570 0.000449552 7 7 -0.001427122 -0.000365955 -0.000527652 8 7 -0.000272046 0.000859186 0.000420556 9 7 -0.000654600 0.000602787 -0.000727407 10 6 -0.001489234 0.000311345 -0.000858069 11 6 0.002243301 0.001622728 0.000268499 12 6 0.001516052 0.000035025 -0.000448433 13 6 0.000745810 -0.000225363 0.000230285 14 6 0.000568132 0.000148297 0.000255545 15 6 -0.000078022 -0.000243618 0.000221052 16 6 0.000470655 -0.000703183 -0.000487283 17 6 -0.000108905 -0.000209669 -0.000158947 18 6 0.000566376 -0.000004928 -0.000255147 19 6 0.000972967 -0.001053242 0.001267992 20 6 0.000370008 -0.000033747 0.000076432 21 6 0.000496640 -0.000297480 -0.000784501 22 6 0.000329908 -0.000013061 -0.000973332 23 6 0.000196059 0.000100047 0.000079436 24 6 -0.001042524 0.000350046 0.000647418 25 6 -0.000660645 0.000176360 0.000170074 26 6 0.000003140 -0.000164672 -0.000621450 27 6 -0.000152244 0.000000433 0.000315688 28 6 0.001485657 -0.000346295 -0.000957185 29 6 0.000089411 -0.000103639 -0.000065115 30 6 0.000044163 -0.000086507 0.000181651 31 6 0.000517294 0.000115952 -0.000288886 32 1 -0.000182631 -0.000032762 -0.000119896 33 1 0.000191232 0.000070819 -0.000351741 34 1 0.001122575 -0.000405949 -0.000589248 35 1 -0.000184004 0.000293862 -0.000090397 36 1 0.000131124 -0.000083549 -0.000099806 37 1 -0.000170031 0.000220133 -0.000105460 38 1 0.000356791 -0.000145117 0.000075820 39 1 0.000053652 -0.000012219 0.000312102 40 1 -0.000248814 0.000266138 -0.000145436 41 1 0.000002684 0.000140259 0.000202869 42 1 0.000171823 -0.000078167 0.000074596 43 1 -0.000147203 0.000019854 0.000112879 44 1 -0.000424342 0.000272760 -0.000526628 45 1 0.000000741 -0.000390910 0.000728437 46 1 0.000160545 0.000147817 0.000002542 47 1 -0.000134838 -0.000302794 0.000052333 48 1 0.000052406 -0.000182294 0.000216060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354151 RMS 0.000607509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429299 RMS 0.000456347 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-04 DEPred=-3.68D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.5227D-01 7.1409D-01 Trust test= 5.72D-01 RLast= 2.38D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00456 0.00598 0.00792 Eigenvalues --- 0.01091 0.01115 0.01238 0.01495 0.01579 Eigenvalues --- 0.01653 0.01685 0.01748 0.01812 0.01859 Eigenvalues --- 0.02045 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02225 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02381 0.02486 Eigenvalues --- 0.02532 0.02549 0.02581 0.04201 0.04476 Eigenvalues --- 0.04928 0.05360 0.05415 0.05539 0.05617 Eigenvalues --- 0.05877 0.06683 0.07332 0.09585 0.12623 Eigenvalues --- 0.15497 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16047 0.16354 0.16505 Eigenvalues --- 0.17704 0.18885 0.20468 0.21867 0.22063 Eigenvalues --- 0.22292 0.22654 0.23203 0.23518 0.23684 Eigenvalues --- 0.23734 0.24304 0.24622 0.24942 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25162 Eigenvalues --- 0.26263 0.27275 0.27894 0.28975 0.29235 Eigenvalues --- 0.30538 0.31059 0.32986 0.34413 0.34556 Eigenvalues --- 0.34659 0.34710 0.34840 0.34894 0.35259 Eigenvalues --- 0.35467 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35644 0.35764 0.35868 0.35957 0.36111 Eigenvalues --- 0.36423 0.39062 0.40446 0.42187 0.42806 Eigenvalues --- 0.43272 0.43318 0.44113 0.46062 0.46689 Eigenvalues --- 0.46941 0.47089 0.47183 0.47403 0.47501 Eigenvalues --- 0.48266 0.48507 0.48646 0.50248 0.51905 Eigenvalues --- 0.52082 0.53253 0.54064 0.56087 0.60145 Eigenvalues --- 0.63446 0.64895 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.87165440D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34763 0.23613 0.41753 -0.00129 Iteration 1 RMS(Cart)= 0.04741808 RMS(Int)= 0.00021889 Iteration 2 RMS(Cart)= 0.00062509 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27822 0.00004 0.00248 -0.00128 0.00120 3.27942 R2 3.24614 0.00038 0.00075 0.00036 0.00111 3.24725 R3 2.56278 0.00082 0.00129 0.00013 0.00142 2.56420 R4 2.54747 -0.00169 -0.00339 0.00017 -0.00322 2.54424 R5 2.66252 -0.00102 -0.00329 0.00044 -0.00285 2.65967 R6 1.84835 -0.00055 -0.00287 0.00096 -0.00191 1.84644 R7 2.55693 -0.00094 0.00021 -0.00117 -0.00095 2.55597 R8 2.53644 0.00140 0.00192 0.00060 0.00252 2.53896 R9 2.74268 -0.00163 -0.00341 -0.00023 -0.00363 2.73905 R10 2.48972 -0.00005 -0.00023 0.00002 -0.00020 2.48952 R11 2.56771 -0.00028 -0.00011 -0.00025 -0.00035 2.56736 R12 2.49685 -0.00243 -0.00217 -0.00122 -0.00339 2.49346 R13 2.45849 -0.00059 -0.00139 0.00032 -0.00107 2.45742 R14 2.61230 -0.00078 -0.00053 -0.00038 -0.00090 2.61140 R15 2.18792 -0.00114 -0.00045 -0.00019 -0.00065 2.18728 R16 2.04325 -0.00022 -0.00006 -0.00038 -0.00044 2.04282 R17 2.04111 0.00016 0.00031 0.00001 0.00032 2.04143 R18 2.93394 -0.00081 -0.00030 -0.00055 -0.00085 2.93310 R19 2.05790 0.00062 0.00054 0.00059 0.00113 2.05904 R20 2.05695 0.00080 0.00079 0.00023 0.00103 2.05798 R21 2.95663 -0.00105 -0.00212 0.00074 -0.00138 2.95526 R22 2.88251 -0.00004 0.00118 -0.00123 -0.00006 2.88246 R23 2.90094 0.00016 -0.00015 0.00024 0.00009 2.90103 R24 2.85018 -0.00114 -0.00172 -0.00003 -0.00176 2.84843 R25 2.06209 0.00033 0.00056 0.00009 0.00066 2.06275 R26 2.06232 0.00004 -0.00015 0.00000 -0.00015 2.06217 R27 2.06272 0.00028 0.00017 0.00033 0.00050 2.06322 R28 2.06235 -0.00026 0.00002 -0.00022 -0.00020 2.06215 R29 2.57633 0.00025 0.00027 -0.00001 0.00027 2.57660 R30 2.03983 -0.00013 -0.00007 -0.00018 -0.00025 2.03959 R31 2.78495 -0.00013 -0.00024 0.00014 -0.00010 2.78485 R32 2.70850 0.00073 0.00052 0.00062 0.00114 2.70963 R33 2.64530 -0.00081 -0.00057 -0.00057 -0.00114 2.64417 R34 2.64419 -0.00111 -0.00057 -0.00085 -0.00142 2.64277 R35 2.61444 0.00026 -0.00023 0.00040 0.00017 2.61461 R36 2.04772 0.00019 0.00033 0.00008 0.00041 2.04813 R37 2.64348 -0.00083 -0.00024 -0.00080 -0.00104 2.64244 R38 2.04763 0.00002 0.00019 -0.00008 0.00011 2.04774 R39 2.64170 -0.00057 -0.00036 -0.00046 -0.00082 2.64088 R40 2.61596 0.00037 -0.00017 0.00048 0.00030 2.61627 R41 2.04801 -0.00007 0.00017 -0.00018 -0.00002 2.04799 R42 2.04604 0.00011 0.00009 0.00004 0.00014 2.04618 R43 2.63215 -0.00035 -0.00001 -0.00044 -0.00046 2.63169 R44 2.63177 -0.00001 -0.00019 0.00016 -0.00003 2.63174 R45 2.61424 0.00010 0.00059 -0.00025 0.00033 2.61457 R46 2.04331 0.00001 -0.00010 0.00015 0.00005 2.04336 R47 2.61340 -0.00013 0.00041 -0.00028 0.00013 2.61352 R48 2.62455 0.00028 -0.00014 0.00036 0.00022 2.62477 R49 2.04691 -0.00007 0.00004 -0.00012 -0.00008 2.04683 R50 2.61239 -0.00020 -0.00027 -0.00003 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2.14133 -0.00011 -0.00122 0.00032 -0.00090 2.14043 A75 2.06070 0.00007 0.00094 -0.00019 0.00075 2.06145 A76 2.10131 -0.00023 -0.00191 0.00020 -0.00171 2.09960 A77 2.12117 0.00016 0.00097 -0.00001 0.00096 2.12213 A78 2.07932 0.00000 -0.00025 0.00017 -0.00008 2.07924 A79 2.12130 0.00017 0.00103 0.00000 0.00103 2.12233 A80 2.08256 -0.00017 -0.00078 -0.00017 -0.00095 2.08161 A81 2.07743 0.00013 0.00021 0.00051 0.00072 2.07815 A82 2.05350 0.00009 -0.00017 0.00006 -0.00011 2.05339 A83 2.15225 -0.00022 -0.00005 -0.00057 -0.00061 2.15164 A84 3.13976 0.00014 0.00110 0.00300 0.00411 3.14387 A85 3.14642 -0.00030 -0.00410 -0.00160 -0.00570 3.14072 D1 0.00732 -0.00036 -0.00556 -0.00204 -0.00759 -0.00027 D2 3.10728 0.00004 0.00837 -0.00550 0.00288 3.11015 D3 0.00192 0.00030 0.00343 0.00248 0.00592 0.00784 D4 -3.11872 0.00015 0.00316 0.00093 0.00409 -3.11464 D5 1.28233 -0.00027 -0.02728 0.00664 -0.02064 1.26169 D6 -0.82786 0.00069 -0.02357 0.00418 -0.01939 -0.84725 D7 -2.92582 -0.00013 -0.02567 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0.00322 3.13152 D26 -0.01442 0.00031 0.00606 0.00099 0.00706 -0.00736 D27 -3.11380 -0.00011 -0.00803 0.00448 -0.00353 -3.11733 D28 0.01615 -0.00008 -0.00336 0.00098 -0.00237 0.01377 D29 -3.13687 -0.00011 -0.00373 -0.00002 -0.00375 -3.14062 D30 0.93669 -0.00004 -0.00183 -0.01474 -0.01657 0.92012 D31 3.05508 -0.00054 -0.00791 -0.01041 -0.01832 3.03676 D32 -1.11102 0.00005 -0.00482 -0.01156 -0.01638 -1.12739 D33 3.06294 0.00010 -0.00042 -0.01423 -0.01465 3.04830 D34 -1.10185 -0.00039 -0.00650 -0.00990 -0.01640 -1.11825 D35 1.01524 0.00020 -0.00340 -0.01105 -0.01445 1.00078 D36 -1.13009 0.00004 -0.00108 -0.01348 -0.01456 -1.14465 D37 0.98830 -0.00046 -0.00716 -0.00915 -0.01631 0.97199 D38 3.10539 0.00013 -0.00407 -0.01030 -0.01437 3.09102 D39 -1.08911 0.00060 0.03115 0.00424 0.03539 -1.05372 D40 1.04700 0.00056 0.02604 0.00568 0.03170 1.07870 D41 3.11184 0.00011 0.02571 0.00514 0.03084 -3.14050 D42 3.08364 0.00060 0.03269 0.00226 0.03496 3.11860 D43 -1.06343 0.00056 0.02758 0.00370 0.03127 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-0.00001 -0.00087 3.14138 D117 0.00121 -0.00007 -0.00063 -0.00091 -0.00154 -0.00033 D118 -3.13959 -0.00010 -0.00054 -0.00165 -0.00219 3.14141 D119 3.14124 0.00002 0.00020 0.00027 0.00047 -3.14147 D120 0.00045 -0.00001 0.00029 -0.00047 -0.00018 0.00027 D121 3.14038 -0.00017 -0.00058 -0.00311 -0.00369 3.13668 D122 0.00117 -0.00004 -0.00007 -0.00081 -0.00088 0.00029 D123 -0.00200 -0.00014 -0.00066 -0.00239 -0.00305 -0.00506 D124 -3.14120 -0.00001 -0.00016 -0.00009 -0.00025 -3.14145 Item Value Threshold Converged? Maximum Force 0.002429 0.000002 NO RMS Force 0.000456 0.000001 NO Maximum Displacement 0.194085 0.000006 NO RMS Displacement 0.047527 0.000004 NO Predicted change in Energy=-1.450586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981294 7.901023 6.661866 2 9 0 -1.985386 10.836865 2.835226 3 9 0 2.346754 9.379814 -0.071598 4 8 0 1.087881 8.416395 4.455947 5 7 0 1.133033 11.189316 5.090487 6 7 0 2.143744 10.908975 5.944476 7 7 0 2.723531 12.597492 4.563513 8 7 0 -0.488878 7.382175 6.491757 9 7 0 3.770854 4.281863 12.007960 10 6 0 3.069249 11.776684 5.589433 11 6 0 1.500122 12.194218 4.277734 12 6 0 -0.097260 10.423386 5.115100 13 6 0 -0.054218 9.189312 4.174721 14 6 0 -1.349444 8.335285 4.371356 15 6 0 -1.370084 7.117013 3.437495 16 6 0 -1.475199 7.872094 5.800223 17 6 0 -2.198438 7.206376 8.024733 18 6 0 -0.875262 7.005657 7.763985 19 6 0 2.984796 4.743632 11.294806 20 6 0 0.120444 6.430155 8.685452 21 6 0 -0.122514 6.366943 10.061979 22 6 0 0.810292 5.812345 10.920242 23 6 0 2.013401 5.315984 10.408912 24 6 0 2.271612 5.380804 9.037011 25 6 0 1.329442 5.934497 8.187016 26 6 0 0.064903 9.653017 2.726474 27 6 0 1.167989 9.295808 1.955097 28 6 0 1.268457 9.741229 0.649043 29 6 0 0.307462 10.540934 0.057694 30 6 0 -0.798005 10.904946 0.815767 31 6 0 -0.895950 10.458471 2.120263 32 1 0 4.025506 11.824874 6.091264 33 1 0 0.851547 12.598776 3.514395 34 1 0 0.925043 7.975377 5.312512 35 1 0 -2.207130 8.970558 4.142646 36 1 0 -2.751601 6.971951 8.921365 37 1 0 -1.041658 6.768403 10.472691 38 1 0 0.615075 5.769360 11.985262 39 1 0 3.204562 4.995713 8.642267 40 1 0 1.524015 5.979283 7.122794 41 1 0 1.941460 8.671130 2.380225 42 1 0 0.424676 10.868268 -0.968122 43 1 0 -1.584271 11.529547 0.409320 44 1 0 -0.924549 11.078940 4.844806 45 1 0 -0.233867 10.097038 6.145068 46 1 0 -0.488399 6.496601 3.606489 47 1 0 -2.261520 6.513758 3.620448 48 1 0 -1.380280 7.430722 2.392364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924853 0.000000 3 F 8.712891 5.416646 0.000000 4 O 4.657239 4.234428 4.797042 0.000000 5 N 5.496344 3.864578 5.603083 2.844955 0.000000 6 N 5.985687 5.169367 6.210692 3.089258 1.352562 7 N 7.681467 5.316078 5.655057 4.490934 2.188685 8 N 2.551525 5.248299 7.423544 2.774941 4.369037 9 N 9.341870 12.658649 13.188362 9.018071 10.125336 10 C 7.264980 5.832516 6.189851 4.062283 2.083957 11 C 6.648210 4.008990 5.249223 3.804425 1.343558 12 C 4.131883 2.988948 5.827871 2.422200 1.449440 13 C 4.051341 2.870207 4.881822 1.407436 2.499642 14 C 2.845691 3.003668 5.873054 2.440140 3.850369 15 C 3.688800 3.818196 5.590071 2.960951 5.057830 16 C 1.735393 4.223904 7.166507 2.944947 4.279084 17 C 1.718372 6.336941 9.535889 5.000027 5.964253 18 C 2.540023 6.340599 8.798544 4.097222 5.355730 19 C 8.187031 11.549662 12.292129 7.991086 9.136161 20 C 3.984863 7.620942 9.504887 4.771770 6.049688 21 C 4.699659 8.699221 10.856522 6.090394 7.038992 22 C 6.072270 9.921144 11.657963 6.974614 7.937381 23 C 6.757940 10.189757 11.245752 6.775465 7.972247 24 C 6.291727 9.292619 9.948090 5.621582 7.114086 25 C 4.977524 7.978907 9.006100 4.487655 6.102474 26 C 5.275995 2.370023 3.620868 2.359405 3.014909 27 C 6.427726 3.618461 2.346068 2.652176 3.662959 28 C 7.589518 4.070295 1.346354 4.034887 4.673512 29 C 7.835824 3.613780 2.350240 4.946448 5.141106 30 C 6.925835 2.343656 3.605961 4.795870 4.699256 31 C 5.613855 1.356917 4.059912 3.682537 3.670577 32 H 8.050928 6.907154 6.839401 4.787654 3.126002 33 H 6.831262 3.407901 5.045464 4.293563 2.133044 34 H 4.133492 4.774479 5.743026 0.977096 3.228306 35 H 2.844241 2.289459 6.218135 3.355942 4.120435 36 H 2.453827 7.250223 10.614350 6.063662 6.895809 37 H 4.423505 8.704819 11.379052 6.591814 7.296703 38 H 6.768781 10.777995 12.704408 7.995056 8.785336 39 H 7.115309 9.735314 9.792223 5.805746 7.434184 40 H 4.919690 7.368530 7.999987 3.638929 5.606031 41 H 6.569553 4.507499 2.584170 2.258785 3.786864 42 H 8.866900 4.502759 2.591068 5.989328 6.108321 43 H 7.362893 2.554549 4.506172 5.762577 5.423359 44 H 4.198936 2.285254 6.144874 3.360093 2.075136 45 H 3.554985 3.817095 6.769118 2.724831 2.042946 46 H 4.185960 4.655503 5.466199 2.625233 5.181976 47 H 3.419475 4.402508 6.563663 3.941646 5.961951 48 H 4.584003 3.487705 4.874511 3.364780 5.265325 6 7 8 9 10 6 N 0.000000 7 N 2.257056 0.000000 8 N 4.434922 6.421622 0.000000 9 N 9.128633 11.210101 7.627958 0.000000 10 C 1.317396 1.358587 5.725920 9.892526 0.000000 11 C 2.200938 1.319481 5.658072 11.292386 2.087354 12 C 2.438393 3.603866 3.361178 10.009602 3.476087 13 C 3.304589 4.413925 2.970409 10.003693 4.295572 14 C 4.615295 5.898513 2.478929 10.048154 5.731647 15 C 5.745513 6.932623 3.189883 10.388465 6.786092 16 C 4.726542 6.441131 1.300411 8.885202 5.995185 17 C 6.073817 8.078982 2.302937 7.749279 7.386943 18 C 5.259364 7.379902 1.381891 6.856877 6.561291 19 C 8.206391 10.347061 6.488266 1.157457 9.056612 20 C 5.627301 7.861456 2.467775 5.383281 6.845885 21 C 6.536039 8.783669 3.729800 4.826252 7.710791 22 C 7.246515 9.492455 4.874801 3.505771 8.312264 23 C 7.157494 9.364471 5.086713 2.591332 8.129134 24 C 6.335677 8.502764 4.254892 3.504559 7.309534 25 C 5.517020 7.711599 2.876797 4.826107 6.626123 26 C 4.031693 4.371836 4.431789 11.345896 4.661822 27 C 4.412431 4.486052 5.195044 11.531462 4.793530 28 C 5.492847 5.059501 6.541457 12.848800 5.638562 29 C 6.177506 5.510828 7.211732 13.927667 6.305131 30 C 5.912492 5.414012 6.687477 13.784227 6.205116 31 C 4.905843 4.862666 5.360902 12.557711 5.430987 32 H 2.097962 2.150837 6.346467 9.590055 1.081011 33 H 3.229628 2.145921 6.154214 12.240672 3.146398 34 H 3.238921 5.015925 1.934342 8.159026 4.373126 35 H 5.092559 6.135405 3.315670 10.935415 6.148797 36 H 6.951722 8.978566 3.345324 7.701043 8.250425 37 H 6.913455 9.114456 4.065725 5.630293 8.113484 38 H 8.077349 10.302977 5.830822 3.488854 9.111396 39 H 6.585596 8.640293 4.895038 3.486855 7.437719 40 H 5.106306 7.196488 2.533387 5.638650 6.192640 41 H 4.213402 4.560121 4.946983 10.738046 4.606017 42 H 7.123262 6.234897 8.284759 14.931723 7.128851 43 H 6.702325 6.079061 7.442890 14.687911 6.967776 44 H 3.263830 3.961517 4.070421 10.934251 4.122104 45 H 2.520420 4.183275 2.748765 9.177558 3.747067 46 H 5.644768 6.960838 3.018114 9.676312 6.668448 47 H 6.642695 7.921612 3.484369 10.569828 7.745475 48 H 6.093808 6.946270 4.195471 11.353818 6.993350 11 12 13 14 15 11 C 0.000000 12 C 2.527579 0.000000 13 C 3.384677 1.552129 0.000000 14 C 4.797932 2.545837 1.563854 0.000000 15 C 5.892546 3.920019 2.563091 1.535158 0.000000 16 C 5.463630 2.979463 2.529132 1.507323 2.482677 17 C 7.252442 4.819758 4.832423 3.916936 4.662286 18 C 6.687119 4.393490 4.280804 3.674601 4.356119 19 C 10.341894 8.941333 8.927221 8.922990 9.291677 20 C 7.386197 5.361036 5.290572 4.939789 5.498591 21 C 8.369442 6.397420 6.529184 6.145154 6.782539 22 C 9.237265 7.468937 7.592979 7.342860 7.902386 23 C 9.228483 7.652770 7.625146 7.541683 7.955648 24 C 8.346767 6.813265 6.599703 6.603736 6.901519 25 C 7.382122 5.623368 5.348537 5.243993 5.589610 26 C 3.305142 2.515015 1.525330 2.538195 2.999343 27 C 3.729040 3.585793 2.536112 3.619169 3.658753 28 C 4.386139 4.719765 3.805848 4.762950 4.650148 29 C 4.686632 5.074936 4.348287 5.120342 5.095140 30 C 4.350727 4.382603 3.844372 4.421477 4.642109 31 C 3.661783 3.099707 2.557357 3.127459 3.622878 32 H 3.130954 4.462541 5.221443 6.635164 7.636678 33 H 1.080279 2.862658 3.588995 4.874023 5.915344 34 H 4.381792 2.660230 1.930585 2.487689 3.085464 35 H 4.914667 2.740059 2.164235 1.091561 2.152560 36 H 8.180008 5.783216 5.892639 4.952505 5.657072 37 H 8.618445 6.553974 6.819110 6.306833 7.051481 38 H 10.073137 8.328656 8.552694 8.271328 8.878139 39 H 8.589106 7.266538 6.940093 7.080423 7.246859 40 H 6.835229 5.139010 4.635325 4.623626 4.821999 41 H 4.025850 3.834882 2.733396 3.861015 3.807811 42 H 5.516678 6.121759 5.431120 6.170376 6.058262 43 H 4.991983 5.057584 4.689990 5.094721 5.355947 44 H 2.728451 1.089595 2.185677 2.816440 4.227989 45 H 3.300275 1.089035 2.176811 2.737579 4.183598 46 H 6.071872 4.224753 2.786054 2.169603 1.091256 47 H 6.844677 4.712027 3.512549 2.171108 1.091809 48 H 5.877264 4.244464 2.833351 2.176142 1.091245 16 17 18 19 20 16 C 0.000000 17 C 2.432015 0.000000 18 C 2.228676 1.363479 0.000000 19 C 7.737523 6.604877 5.699429 0.000000 20 C 3.598584 2.533039 1.473680 4.225825 0.000000 21 C 4.717817 3.027290 2.501072 3.716231 1.399233 22 C 5.973326 4.402244 3.771875 2.451716 2.419063 23 C 6.320129 5.195910 4.265560 1.433877 2.791948 24 C 5.542735 4.933434 3.763450 2.451990 2.419143 25 C 4.161378 3.753658 2.487379 3.717084 1.398495 26 C 3.871890 6.259418 5.767924 10.297774 6.774905 27 C 4.878360 7.248382 6.569844 10.547666 7.389655 28 C 6.128292 8.534965 7.918414 11.885035 8.767269 29 C 6.578543 8.992915 8.560604 12.924763 9.558854 30 C 5.873805 8.222519 7.967946 12.731129 9.099409 31 C 4.535084 6.865520 6.616189 11.484416 7.769305 32 H 6.779891 7.987885 7.073922 8.848949 7.147189 33 H 5.742846 7.663128 7.233524 11.260055 8.082464 34 H 2.451466 4.207569 3.192362 7.104548 3.796289 35 H 2.118940 4.264154 4.329989 9.796753 5.701608 36 H 3.490127 1.079302 2.204839 6.595823 2.932208 37 H 4.820586 2.742711 2.724163 4.581255 2.158499 38 H 6.858968 5.066228 4.644213 2.672905 3.401479 39 H 6.184735 5.870332 4.632085 2.673537 3.401657 40 H 3.785130 4.021929 2.687210 4.589814 2.148300 41 H 4.899836 7.151554 6.300205 9.797119 6.934980 42 H 7.641798 10.057914 9.636353 13.944346 10.629247 43 H 6.515419 8.778469 8.663681 13.616857 9.869357 44 H 3.391149 5.170249 5.011554 9.849954 6.119949 45 H 2.571030 3.968452 3.548087 8.095588 4.474944 46 H 2.770961 4.790500 4.206373 8.616623 5.115757 47 H 2.686038 4.458859 4.396883 9.463242 5.597768 48 H 3.437634 5.695901 5.412027 10.272673 6.546469 21 22 23 24 25 21 C 0.000000 22 C 1.383590 0.000000 23 C 2.405620 1.398321 0.000000 24 C 2.784756 2.422445 1.397493 0.000000 25 C 2.410533 2.784773 2.405656 1.384468 0.000000 26 C 8.040090 9.079879 9.034730 7.933741 6.726364 27 C 8.715801 9.624775 9.381935 8.166930 7.082464 28 C 10.095740 11.006524 10.742103 9.506715 8.444878 29 C 10.848631 11.857796 11.719985 10.541013 9.399446 30 C 10.321928 11.428982 11.452901 10.369550 9.141483 31 C 8.967143 10.096404 10.178958 9.146450 7.888232 32 H 7.922225 8.355066 8.065748 7.299288 6.808633 33 H 9.091501 10.045094 10.095708 9.198641 8.153183 34 H 5.122682 6.011531 5.850657 4.734654 3.548451 35 H 6.794331 8.063184 8.392548 7.543226 6.171056 36 H 2.929016 4.245855 5.259303 5.270464 4.274400 37 H 1.083826 2.131681 3.383337 3.868379 3.397325 38 H 2.144798 1.083617 2.155399 3.404008 3.868367 39 H 3.868499 3.404201 2.154640 1.083750 2.145844 40 H 3.391187 3.867542 3.387925 2.140398 1.082789 41 H 8.281220 9.076567 8.701838 7.432903 6.448453 42 H 11.925791 12.924560 12.758872 11.559677 10.439217 43 H 11.043687 12.202451 12.310298 11.274392 10.014332 44 H 7.075667 8.225425 8.532437 7.762653 6.535758 45 H 5.410010 6.500089 6.788892 6.073189 4.892876 46 H 6.467151 7.459610 7.343420 6.192999 4.960013 47 H 6.788979 7.950787 8.111280 7.153463 5.838158 48 H 7.844527 8.952232 8.958472 7.854286 6.569572 26 27 28 29 30 26 C 0.000000 27 C 1.392630 0.000000 28 C 2.402507 1.383571 0.000000 29 C 2.823051 2.427135 1.383016 0.000000 30 C 2.441872 2.784337 2.377456 1.388970 0.000000 31 C 1.392655 2.374639 2.713591 2.389391 1.382260 32 H 5.632509 5.627562 6.446756 7.202522 7.207177 33 H 3.149147 3.666217 4.068124 4.059498 3.587851 34 H 3.200298 3.615909 4.998411 5.880187 5.636665 35 H 2.762866 4.035169 4.987875 5.047384 4.098246 36 H 7.314198 8.324205 9.605263 10.032954 9.218769 37 H 8.339625 9.155311 10.520379 11.159044 10.508403 38 H 10.055379 10.646397 12.029651 12.850269 12.374517 39 H 8.157484 8.207113 9.495265 10.622503 10.592152 40 H 5.912103 6.150706 7.491795 8.497311 8.332618 41 H 2.146032 1.081302 2.143604 3.400039 3.865506 42 H 3.905933 3.401523 2.144157 1.083137 2.162997 43 H 3.407395 3.867034 3.375441 2.163250 1.083300 44 H 2.738541 3.988571 4.919671 4.972297 4.034779 45 H 3.460232 4.490326 5.708753 6.127495 5.419632 46 H 3.323181 3.647777 4.728704 5.439115 5.226614 47 H 4.008289 4.719612 5.630857 5.959113 5.412084 48 H 2.671849 3.188013 3.923445 4.239407 3.859396 31 32 33 34 35 31 C 0.000000 32 H 6.469671 0.000000 33 H 3.094876 4.160913 0.000000 34 H 4.435338 5.003794 4.961295 0.000000 35 H 2.832510 7.126709 4.786875 3.488477 0.000000 36 H 7.864747 8.802813 8.595299 5.248656 5.208361 37 H 9.132409 8.392911 9.273368 5.652622 6.802740 38 H 11.026748 9.112601 10.883586 7.034784 8.928557 39 H 9.444176 7.336143 9.467752 5.016162 8.082845 40 H 7.137554 6.441463 7.569045 2.760485 5.634753 41 H 3.363490 5.297279 4.230917 3.180484 4.517364 42 H 3.383801 7.982231 4.823882 6.932933 6.053731 43 H 2.132678 7.990076 4.088759 6.555156 4.568818 44 H 2.794447 5.158791 2.689686 3.643054 2.565797 45 H 4.094880 4.596800 3.789097 2.556886 3.028599 46 H 4.251045 7.412148 6.248238 2.663665 3.059733 47 H 4.435775 8.592997 6.835926 3.892762 2.512273 48 H 3.078292 7.887519 5.740104 3.760110 2.473512 36 37 38 39 40 36 H 0.000000 37 H 2.317747 0.000000 38 H 4.708312 2.455753 0.000000 39 H 6.281663 4.952096 4.298789 0.000000 40 H 4.743537 4.292691 4.951145 2.469908 0.000000 41 H 8.227912 8.832177 10.121082 7.370026 5.469210 42 H 11.093781 12.241374 13.922115 11.600615 9.517019 43 H 9.725700 11.146046 13.115613 11.550122 9.248654 44 H 6.068262 7.089960 9.030404 8.275018 6.098459 45 H 4.879855 5.519118 7.318291 6.639452 4.582795 46 H 5.796201 6.893816 8.482357 6.422592 4.084340 47 H 5.343206 6.964635 8.876883 7.576357 5.184821 48 H 6.687215 8.114494 9.938071 8.124736 5.737471 41 42 43 44 45 41 H 0.000000 42 H 4.282462 0.000000 43 H 4.948312 2.523986 0.000000 44 H 4.481709 5.971174 4.506863 0.000000 45 H 4.575948 7.185120 6.064196 1.769704 0.000000 46 H 3.483749 6.393141 6.062456 4.766706 4.412745 47 H 4.884408 6.872582 5.994009 4.911968 4.829595 48 H 3.545802 5.134925 4.557898 4.419463 4.744080 46 47 48 46 H 0.000000 47 H 1.773259 0.000000 48 H 1.772606 1.767936 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303333 0.0724430 0.0653662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9286672024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.009465 0.001145 0.002965 Rot= 1.000000 0.000134 -0.000201 0.000050 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1331 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3140 1519. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77635309 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022490 0.000024040 -0.000108061 2 9 -0.000319412 -0.000150930 0.000077265 3 9 -0.000356469 0.000126723 0.000183433 4 8 -0.000659407 -0.000138530 0.000507488 5 7 -0.000368058 -0.000702402 0.000124118 6 7 -0.000017360 0.000106117 -0.000197102 7 7 -0.000346478 -0.000312723 0.000104316 8 7 0.000097796 0.000048793 -0.000267013 9 7 -0.000324479 0.000107239 -0.000138038 10 6 0.000209344 0.000178400 -0.000022528 11 6 0.000203769 0.000378110 0.000142358 12 6 0.000323551 0.000122523 0.000059406 13 6 0.000107343 0.000028145 0.000178591 14 6 0.000415442 0.000126914 0.000055691 15 6 -0.000004187 0.000000149 0.000057049 16 6 -0.000051835 -0.000058211 0.000058706 17 6 -0.000025299 0.000109198 0.000088706 18 6 0.000154797 -0.000085378 -0.000179530 19 6 0.000540352 -0.000174300 0.000185997 20 6 0.000098674 -0.000022993 0.000013743 21 6 0.000133271 -0.000078041 -0.000190376 22 6 0.000053453 0.000006598 -0.000309357 23 6 -0.000076702 -0.000020154 0.000120627 24 6 -0.000281153 0.000088773 0.000154888 25 6 -0.000164886 0.000051967 0.000066833 26 6 0.000029515 -0.000067762 -0.000162899 27 6 -0.000056507 -0.000124010 -0.000016140 28 6 0.000306124 -0.000080905 -0.000258232 29 6 0.000077872 -0.000025160 -0.000038238 30 6 0.000007373 -0.000046956 0.000071036 31 6 0.000150384 0.000086230 -0.000107182 32 1 0.000007999 0.000003636 -0.000002903 33 1 0.000045918 -0.000010161 -0.000129106 34 1 0.000104001 0.000167919 -0.000174145 35 1 -0.000106646 0.000286023 -0.000166528 36 1 0.000021236 0.000003998 -0.000014147 37 1 -0.000052230 0.000064136 -0.000022540 38 1 0.000088260 -0.000040317 0.000028665 39 1 0.000021774 -0.000009081 0.000076697 40 1 -0.000047611 0.000055907 -0.000030522 41 1 -0.000015161 0.000082426 0.000051410 42 1 0.000034667 -0.000022390 0.000022358 43 1 -0.000043831 0.000006133 0.000028737 44 1 0.000036179 0.000011792 -0.000106044 45 1 0.000019672 -0.000071939 0.000152958 46 1 0.000024267 0.000040284 -0.000005730 47 1 -0.000029814 -0.000066284 0.000020193 48 1 0.000056986 -0.000003548 0.000015091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702402 RMS 0.000170501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748300 RMS 0.000141054 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.42D-04 DEPred=-1.45D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.2426D-01 3.8019D-01 Trust test= 9.77D-01 RLast= 1.27D-01 DXMaxT set to 3.80D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00303 0.00623 0.00747 0.00859 Eigenvalues --- 0.01086 0.01115 0.01272 0.01504 0.01617 Eigenvalues --- 0.01658 0.01688 0.01811 0.01818 0.01990 Eigenvalues --- 0.02102 0.02126 0.02153 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02220 0.02227 0.02238 Eigenvalues --- 0.02243 0.02246 0.02261 0.02264 0.02274 Eigenvalues --- 0.02283 0.02297 0.02301 0.02386 0.02485 Eigenvalues --- 0.02538 0.02574 0.02891 0.04181 0.04486 Eigenvalues --- 0.04992 0.05361 0.05392 0.05545 0.05610 Eigenvalues --- 0.05869 0.06729 0.07423 0.09585 0.12707 Eigenvalues --- 0.15662 0.15791 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16118 0.16654 Eigenvalues --- 0.17440 0.18889 0.20919 0.21965 0.22017 Eigenvalues --- 0.22361 0.22836 0.23187 0.23513 0.23685 Eigenvalues --- 0.23781 0.24000 0.24580 0.24797 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25182 Eigenvalues --- 0.26148 0.26676 0.27610 0.28980 0.29537 Eigenvalues --- 0.30706 0.31179 0.32821 0.34462 0.34568 Eigenvalues --- 0.34666 0.34712 0.34876 0.34989 0.35262 Eigenvalues --- 0.35466 0.35523 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35768 0.35872 0.35914 0.36099 Eigenvalues --- 0.37612 0.38229 0.40288 0.42159 0.42795 Eigenvalues --- 0.43331 0.43466 0.44242 0.46047 0.46071 Eigenvalues --- 0.46926 0.47083 0.47191 0.47227 0.47428 Eigenvalues --- 0.48226 0.48402 0.48584 0.50121 0.51809 Eigenvalues --- 0.52240 0.53213 0.54079 0.56023 0.59836 Eigenvalues --- 0.63213 0.65026 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.19574521D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54078 0.31598 0.03877 -0.12414 0.22861 Iteration 1 RMS(Cart)= 0.01792567 RMS(Int)= 0.00005833 Iteration 2 RMS(Cart)= 0.00010634 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 -0.00011 0.00041 -0.00089 -0.00048 3.27894 R2 3.24725 0.00010 0.00019 0.00026 0.00045 3.24771 R3 2.56420 0.00025 0.00025 0.00025 0.00051 2.56471 R4 2.54424 -0.00042 -0.00066 -0.00012 -0.00078 2.54346 R5 2.65967 -0.00040 -0.00068 -0.00006 -0.00074 2.65893 R6 1.84644 -0.00025 -0.00036 0.00010 -0.00026 1.84619 R7 2.55597 -0.00001 -0.00012 -0.00030 -0.00042 2.55555 R8 2.53896 0.00018 0.00051 0.00014 0.00065 2.53961 R9 2.73905 -0.00042 -0.00053 -0.00068 -0.00121 2.73784 R10 2.48952 0.00006 -0.00007 0.00013 0.00006 2.48957 R11 2.56736 -0.00018 0.00000 -0.00035 -0.00035 2.56701 R12 2.49346 -0.00027 -0.00060 -0.00041 -0.00101 2.49245 R13 2.45742 -0.00020 -0.00012 -0.00015 -0.00027 2.45715 R14 2.61140 -0.00021 0.00004 -0.00058 -0.00055 2.61085 R15 2.18728 -0.00035 -0.00007 -0.00024 -0.00031 2.18697 R16 2.04282 0.00001 -0.00007 -0.00007 -0.00014 2.04267 R17 2.04143 0.00006 0.00001 0.00015 0.00016 2.04159 R18 2.93310 -0.00016 0.00043 -0.00123 -0.00080 2.93230 R19 2.05904 0.00001 0.00001 0.00034 0.00035 2.05939 R20 2.05798 0.00016 -0.00008 0.00065 0.00057 2.05854 R21 2.95526 -0.00075 0.00083 -0.00289 -0.00206 2.95319 R22 2.88246 0.00006 -0.00019 0.00005 -0.00015 2.88231 R23 2.90103 -0.00003 -0.00008 0.00012 0.00004 2.90107 R24 2.84843 -0.00047 0.00053 -0.00192 -0.00139 2.84703 R25 2.06275 0.00028 0.00016 0.00046 0.00062 2.06337 R26 2.06217 -0.00000 -0.00009 0.00009 -0.00000 2.06217 R27 2.06322 0.00006 0.00004 0.00024 0.00028 2.06350 R28 2.06215 -0.00002 0.00007 -0.00021 -0.00014 2.06201 R29 2.57660 0.00014 -0.00011 0.00036 0.00026 2.57686 R30 2.03959 -0.00002 -0.00003 -0.00009 -0.00012 2.03947 R31 2.78485 -0.00005 0.00006 -0.00015 -0.00008 2.78477 R32 2.70963 0.00020 0.00008 0.00058 0.00065 2.71029 R33 2.64417 -0.00022 -0.00009 -0.00053 -0.00062 2.64355 R34 2.64277 -0.00028 -0.00005 -0.00079 -0.00084 2.64193 R35 2.61461 0.00004 -0.00004 0.00023 0.00019 2.61480 R36 2.04813 0.00006 0.00005 0.00013 0.00018 2.04832 R37 2.64244 -0.00020 -0.00005 -0.00060 -0.00065 2.64180 R38 2.04774 0.00001 0.00003 -0.00001 0.00002 2.04775 R39 2.64088 -0.00016 -0.00008 -0.00037 -0.00045 2.64042 R40 2.61627 0.00007 -0.00003 0.00030 0.00027 2.61654 R41 2.04799 -0.00001 0.00003 -0.00010 -0.00007 2.04792 R42 2.04618 0.00002 -0.00001 0.00009 0.00008 2.04626 R43 2.63169 -0.00005 -0.00007 -0.00017 -0.00024 2.63145 R44 2.63174 0.00001 -0.00005 0.00011 0.00005 2.63179 R45 2.61457 0.00005 0.00008 -0.00005 0.00003 2.61461 R46 2.04336 -0.00004 0.00004 -0.00007 -0.00003 2.04333 R47 2.61352 -0.00006 0.00012 -0.00028 -0.00016 2.61336 R48 2.62477 0.00009 -0.00002 0.00028 0.00026 2.62503 R49 2.04683 -0.00002 0.00001 -0.00010 -0.00009 2.04674 R50 2.61209 -0.00007 -0.00003 -0.00011 -0.00014 2.61195 R51 2.04714 0.00002 0.00002 0.00006 0.00008 2.04722 A1 1.56246 -0.00020 0.00016 -0.00096 -0.00080 1.56167 A2 1.86272 0.00005 0.00006 0.00211 0.00217 1.86489 A3 1.91007 -0.00015 -0.00005 0.00040 0.00035 1.91041 A4 2.11067 0.00019 -0.00082 0.00091 0.00010 2.11077 A5 2.26194 -0.00004 0.00084 -0.00121 -0.00037 2.26157 A6 1.79086 0.00011 -0.00024 -0.00082 -0.00106 1.78980 A7 1.78733 0.00020 -0.00013 -0.00043 -0.00056 1.78677 A8 1.96076 -0.00009 0.00046 -0.00065 -0.00019 1.96057 A9 2.00719 -0.00015 0.00032 0.00082 0.00114 2.00833 A10 2.12434 0.00008 -0.00012 -0.00045 -0.00057 2.12377 A11 2.15163 0.00007 -0.00020 -0.00036 -0.00056 2.15107 A12 1.92933 -0.00001 0.00010 0.00003 0.00013 1.92946 A13 2.14541 0.00007 -0.00004 0.00072 0.00068 2.14609 A14 2.20837 -0.00005 -0.00006 -0.00073 -0.00079 2.20758 A15 1.96744 0.00001 0.00001 0.00074 0.00075 1.96818 A16 1.89898 -0.00000 0.00067 -0.00082 -0.00015 1.89883 A17 1.85551 -0.00001 -0.00074 0.00005 -0.00069 1.85483 A18 1.92743 -0.00002 -0.00009 -0.00017 -0.00026 1.92717 A19 1.91582 -0.00003 0.00003 -0.00064 -0.00061 1.91522 A20 1.89617 0.00005 0.00011 0.00086 0.00098 1.89715 A21 1.91567 -0.00021 0.00043 -0.00126 -0.00083 1.91483 A22 1.92523 -0.00006 0.00133 -0.00227 -0.00094 1.92429 A23 1.86847 0.00023 -0.00107 0.00221 0.00115 1.86961 A24 1.91246 0.00007 0.00096 -0.00163 -0.00068 1.91178 A25 1.91315 0.00026 -0.00012 0.00200 0.00189 1.91504 A26 1.92845 -0.00029 -0.00158 0.00104 -0.00054 1.92792 A27 1.94768 0.00023 -0.00051 0.00082 0.00030 1.94799 A28 1.93489 -0.00043 0.00251 -0.00576 -0.00325 1.93165 A29 1.88242 -0.00001 -0.00100 0.00126 0.00026 1.88268 A30 1.90887 -0.00000 0.00019 -0.00140 -0.00122 1.90765 A31 1.90057 -0.00004 -0.00066 0.00236 0.00170 1.90227 A32 1.88799 0.00027 -0.00061 0.00299 0.00238 1.89038 A33 1.92421 -0.00006 -0.00034 -0.00024 -0.00058 1.92363 A34 1.92572 0.00005 0.00034 0.00030 0.00064 1.92636 A35 1.93328 0.00000 -0.00021 0.00027 0.00006 1.93334 A36 1.89610 0.00001 0.00025 -0.00027 -0.00002 1.89608 A37 1.89579 -0.00001 -0.00015 -0.00035 -0.00050 1.89530 A38 1.88778 0.00001 0.00012 0.00028 0.00041 1.88818 A39 1.98286 0.00028 -0.00047 0.00136 0.00090 1.98375 A40 2.13880 0.00047 -0.00090 0.00235 0.00144 2.14025 A41 2.16108 -0.00075 0.00125 -0.00349 -0.00224 2.15883 A42 1.92831 0.00003 -0.00007 0.00055 0.00048 1.92879 A43 2.10969 -0.00000 0.00032 -0.00048 -0.00016 2.10954 A44 2.24499 -0.00003 -0.00028 -0.00004 -0.00032 2.24467 A45 1.99028 -0.00002 -0.00009 -0.00029 -0.00037 1.98991 A46 2.08650 -0.00003 0.00010 -0.00012 -0.00003 2.08647 A47 2.20632 0.00005 -0.00001 0.00042 0.00041 2.20673 A48 2.11234 0.00005 0.00008 0.00026 0.00033 2.11267 A49 2.09400 0.00002 0.00004 0.00010 0.00013 2.09413 A50 2.07684 -0.00007 -0.00011 -0.00035 -0.00047 2.07638 A51 2.10749 0.00005 0.00005 0.00024 0.00029 2.10778 A52 2.09823 -0.00008 -0.00013 -0.00046 -0.00059 2.09764 A53 2.07734 0.00003 0.00007 0.00022 0.00029 2.07763 A54 2.08923 0.00011 0.00014 0.00041 0.00056 2.08979 A55 2.09915 0.00005 0.00016 0.00038 0.00054 2.09969 A56 2.09477 -0.00015 -0.00031 -0.00079 -0.00110 2.09367 A57 2.09284 0.00014 0.00011 0.00046 0.00057 2.09340 A58 2.09423 0.00009 0.00017 0.00047 0.00063 2.09487 A59 2.09611 -0.00023 -0.00027 -0.00093 -0.00120 2.09491 A60 2.08923 0.00016 0.00021 0.00069 0.00090 2.09013 A61 2.09456 -0.00016 -0.00029 -0.00081 -0.00110 2.09346 A62 2.09939 0.00000 0.00008 0.00012 0.00020 2.09959 A63 2.10743 -0.00001 -0.00002 -0.00006 -0.00008 2.10735 A64 2.08402 -0.00007 -0.00016 -0.00040 -0.00056 2.08346 A65 2.09171 0.00008 0.00017 0.00047 0.00065 2.09236 A66 2.10574 0.00011 -0.00017 -0.00007 -0.00024 2.10550 A67 2.13558 -0.00016 0.00002 -0.00017 -0.00015 2.13543 A68 2.04175 0.00006 0.00017 0.00023 0.00040 2.04215 A69 2.09186 -0.00003 0.00003 -0.00020 -0.00017 2.09169 A70 2.09094 -0.00004 -0.00027 0.00001 -0.00026 2.09068 A71 2.10039 0.00006 0.00024 0.00019 0.00043 2.10081 A72 2.06804 0.00006 0.00027 -0.00003 0.00024 2.06828 A73 2.07472 -0.00006 -0.00000 -0.00024 -0.00024 2.07448 A74 2.14043 -0.00001 -0.00027 0.00027 -0.00000 2.14043 A75 2.06145 0.00001 0.00024 -0.00020 0.00003 2.06149 A76 2.09960 -0.00004 -0.00040 0.00010 -0.00030 2.09930 A77 2.12213 0.00004 0.00016 0.00010 0.00027 2.12240 A78 2.07924 0.00001 -0.00007 0.00014 0.00006 2.07930 A79 2.12233 0.00004 0.00020 0.00009 0.00030 2.12263 A80 2.08161 -0.00005 -0.00013 -0.00023 -0.00036 2.08125 A81 2.07815 -0.00002 0.00010 0.00007 0.00017 2.07832 A82 2.05339 0.00005 -0.00002 0.00017 0.00016 2.05354 A83 2.15164 -0.00003 -0.00009 -0.00024 -0.00032 2.15132 A84 3.14387 -0.00024 -0.00293 -0.00405 -0.00698 3.13689 A85 3.14072 0.00010 0.00337 -0.00199 0.00138 3.14211 D1 -0.00027 0.00004 0.00277 -0.00441 -0.00164 -0.00191 D2 3.11015 0.00005 -0.00107 0.00301 0.00195 3.11210 D3 0.00784 -0.00005 -0.00226 0.00307 0.00081 0.00865 D4 -3.11464 -0.00001 -0.00066 0.00146 0.00080 -3.11383 D5 1.26169 -0.00019 -0.00864 0.00583 -0.00280 1.25889 D6 -0.84725 -0.00011 -0.01095 0.01013 -0.00083 -0.84808 D7 -2.94625 0.00014 -0.00917 0.00882 -0.00034 -2.94659 D8 0.00195 0.00000 -0.00026 0.00051 0.00025 0.00220 D9 3.11243 0.00003 -0.00096 0.00344 0.00247 3.11490 D10 -0.00293 0.00001 -0.00019 0.00035 0.00017 -0.00277 D11 -3.13251 -0.00005 -0.00023 -0.00148 -0.00170 -3.13421 D12 -3.10989 -0.00003 0.00065 -0.00296 -0.00231 -3.11220 D13 0.04372 -0.00009 0.00061 -0.00479 -0.00418 0.03954 D14 -1.56882 0.00002 -0.00178 0.00366 0.00188 -1.56694 D15 2.57020 0.00003 -0.00216 0.00397 0.00181 2.57202 D16 0.53095 -0.00002 -0.00223 0.00334 0.00112 0.53207 D17 1.53469 0.00006 -0.00267 0.00728 0.00461 1.53930 D18 -0.60947 0.00007 -0.00305 0.00759 0.00454 -0.60492 D19 -2.64872 0.00002 -0.00312 0.00696 0.00384 -2.64487 D20 -0.00040 -0.00001 0.00064 -0.00124 -0.00060 -0.00100 D21 3.13392 0.00000 -0.00009 0.00040 0.00031 3.13423 D22 -0.00128 0.00002 -0.00075 0.00145 0.00070 -0.00058 D23 -3.13547 0.00000 -0.00001 -0.00022 -0.00023 -3.13570 D24 0.00248 -0.00002 0.00053 -0.00102 -0.00050 0.00198 D25 3.13152 0.00005 0.00057 0.00090 0.00147 3.13299 D26 -0.00736 -0.00002 -0.00248 0.00447 0.00199 -0.00537 D27 -3.11733 -0.00005 0.00146 -0.00318 -0.00171 -3.11904 D28 0.01377 -0.00003 0.00068 -0.00205 -0.00137 0.01241 D29 -3.14062 -0.00000 0.00065 -0.00160 -0.00095 -3.14157 D30 0.92012 0.00014 -0.00662 -0.00126 -0.00788 0.91225 D31 3.03676 -0.00002 -0.00408 -0.00591 -0.00999 3.02677 D32 -1.12739 -0.00017 -0.00550 -0.00439 -0.00989 -1.13728 D33 3.04830 0.00013 -0.00582 -0.00193 -0.00774 3.04056 D34 -1.11825 -0.00003 -0.00328 -0.00658 -0.00986 -1.12810 D35 1.00078 -0.00018 -0.00470 -0.00505 -0.00975 0.99103 D36 -1.14465 0.00017 -0.00571 -0.00137 -0.00708 -1.15173 D37 0.97199 0.00001 -0.00318 -0.00602 -0.00919 0.96279 D38 3.09102 -0.00014 -0.00459 -0.00449 -0.00909 3.08193 D39 -1.05372 -0.00010 -0.00418 0.00003 -0.00416 -1.05788 D40 1.07870 -0.00024 -0.00253 -0.00527 -0.00780 1.07090 D41 -3.14050 -0.00017 -0.00244 -0.00417 -0.00660 3.13608 D42 3.11860 0.00016 -0.00618 0.00409 -0.00209 3.11651 D43 -1.03216 0.00001 -0.00452 -0.00121 -0.00573 -1.03789 D44 1.03182 0.00008 -0.00443 -0.00010 -0.00454 1.02728 D45 1.00881 -0.00003 -0.00565 0.00199 -0.00366 1.00515 D46 3.14124 -0.00017 -0.00399 -0.00331 -0.00730 3.13394 D47 -1.07797 -0.00010 -0.00390 -0.00220 -0.00610 -1.08407 D48 -0.00349 -0.00016 -0.01022 -0.00346 -0.01368 -0.01717 D49 -3.12829 -0.00023 -0.01190 -0.00244 -0.01434 3.14056 D50 2.07338 -0.00013 -0.01039 -0.00259 -0.01298 2.06040 D51 -1.05142 -0.00021 -0.01207 -0.00157 -0.01363 -1.06505 D52 -2.10043 -0.00006 -0.01029 -0.00265 -0.01294 -2.11337 D53 1.05796 -0.00013 -0.01196 -0.00163 -0.01359 1.04436 D54 1.00644 -0.00018 0.00141 -0.00607 -0.00466 1.00177 D55 3.10085 -0.00018 0.00171 -0.00637 -0.00466 3.09620 D56 -1.09247 -0.00013 0.00195 -0.00565 -0.00370 -1.09617 D57 -1.14089 0.00021 -0.00157 0.00168 0.00010 -1.14079 D58 0.95353 0.00021 -0.00127 0.00138 0.00011 0.95364 D59 3.04339 0.00026 -0.00103 0.00209 0.00107 3.04446 D60 3.08245 -0.00009 -0.00055 -0.00250 -0.00306 3.07940 D61 -1.10632 -0.00009 -0.00025 -0.00280 -0.00305 -1.10937 D62 0.98355 -0.00004 -0.00001 -0.00208 -0.00209 0.98146 D63 2.39943 -0.00008 -0.00318 -0.00141 -0.00459 2.39484 D64 -0.77654 -0.00005 -0.00745 0.00687 -0.00058 -0.77712 D65 -1.72885 -0.00009 -0.00200 -0.00522 -0.00721 -1.73607 D66 1.37836 -0.00005 -0.00627 0.00306 -0.00320 1.37516 D67 0.33884 0.00002 -0.00304 -0.00144 -0.00448 0.33436 D68 -2.83713 0.00005 -0.00731 0.00684 -0.00047 -2.83760 D69 -0.01369 0.00005 0.00141 -0.00130 0.00011 -0.01358 D70 -3.14144 0.00003 0.00144 -0.00179 -0.00034 3.14140 D71 3.10690 0.00001 -0.00034 0.00045 0.00012 3.10701 D72 -0.02085 -0.00001 -0.00030 -0.00003 -0.00033 -0.02119 D73 2.84246 -0.00001 -0.00043 0.00082 0.00039 2.84285 D74 -0.30102 -0.00001 -0.00068 0.00106 0.00037 -0.30065 D75 -0.31366 0.00002 -0.00047 0.00133 0.00086 -0.31280 D76 2.82604 0.00002 -0.00072 0.00157 0.00085 2.82688 D77 3.12938 -0.00000 -0.00033 0.00011 -0.00022 3.12917 D78 -0.02949 -0.00002 -0.00056 -0.00033 -0.00090 -0.03039 D79 -0.01033 -0.00001 -0.00008 -0.00012 -0.00020 -0.01054 D80 3.11397 -0.00002 -0.00031 -0.00057 -0.00088 3.11309 D81 -3.13258 0.00001 0.00035 -0.00006 0.00029 -3.13229 D82 0.00093 0.00002 0.00036 0.00051 0.00087 0.00179 D83 0.00716 0.00001 0.00010 0.00017 0.00027 0.00743 D84 3.14067 0.00002 0.00011 0.00074 0.00085 3.14152 D85 0.00659 0.00000 -0.00000 -0.00006 -0.00006 0.00653 D86 3.13921 -0.00000 -0.00008 -0.00021 -0.00029 3.13893 D87 -3.11793 0.00001 0.00023 0.00039 0.00062 -3.11731 D88 0.01470 0.00001 0.00015 0.00024 0.00039 0.01509 D89 3.13861 -0.00000 0.00010 0.00001 0.00011 3.13872 D90 0.00044 0.00000 0.00007 0.00019 0.00026 0.00070 D91 0.00596 0.00000 0.00018 0.00015 0.00033 0.00629 D92 -3.13221 0.00001 0.00015 0.00033 0.00048 -3.13174 D93 3.14145 0.00000 -0.00008 0.00004 -0.00004 3.14141 D94 0.00337 -0.00001 -0.00018 -0.00031 -0.00049 0.00288 D95 -0.00356 -0.00000 -0.00006 -0.00014 -0.00019 -0.00376 D96 3.14154 -0.00001 -0.00015 -0.00049 -0.00064 3.14090 D97 -0.00030 -0.00000 -0.00003 -0.00005 -0.00008 -0.00037 D98 -3.13377 -0.00001 -0.00004 -0.00061 -0.00065 -3.13442 D99 3.13777 0.00001 0.00006 0.00031 0.00037 3.13814 D100 0.00430 -0.00000 0.00005 -0.00026 -0.00020 0.00410 D101 -3.12566 -0.00001 -0.00033 0.00015 -0.00018 -3.12584 D102 0.01645 -0.00007 -0.00136 -0.00042 -0.00178 0.01467 D103 0.00001 0.00005 0.00125 -0.00082 0.00043 0.00045 D104 -3.14106 -0.00000 0.00022 -0.00139 -0.00117 3.14096 D105 -0.01107 -0.00012 -0.00114 -0.00104 -0.00218 -0.01324 D106 3.12526 0.00003 0.00036 0.00032 0.00068 3.12593 D107 -3.13645 -0.00019 -0.00275 -0.00005 -0.00280 -3.13925 D108 -0.00013 -0.00004 -0.00125 0.00130 0.00005 -0.00007 D109 3.14112 -0.00002 -0.00035 0.00026 -0.00009 3.14103 D110 -0.00008 -0.00003 -0.00041 -0.00008 -0.00049 -0.00057 D111 -0.00099 0.00003 0.00069 0.00083 0.00152 0.00053 D112 3.14100 0.00003 0.00063 0.00049 0.00112 -3.14107 D113 -3.14096 -0.00002 -0.00058 0.00022 -0.00036 -3.14132 D114 0.00018 0.00001 -0.00001 -0.00010 -0.00011 0.00008 D115 0.00024 -0.00002 -0.00052 0.00056 0.00004 0.00027 D116 3.14138 0.00002 0.00005 0.00024 0.00030 -3.14151 D117 -0.00033 0.00003 0.00055 -0.00011 0.00044 0.00011 D118 3.14141 0.00006 0.00100 -0.00008 0.00092 -3.14086 D119 -3.14147 0.00000 -0.00003 0.00021 0.00018 -3.14129 D120 0.00027 0.00003 0.00042 0.00024 0.00066 0.00093 D121 3.13668 0.00015 0.00183 0.00048 0.00232 3.13900 D122 0.00029 -0.00001 0.00035 -0.00085 -0.00050 -0.00021 D123 -0.00506 0.00012 0.00139 0.00046 0.00185 -0.00320 D124 -3.14145 -0.00004 -0.00009 -0.00087 -0.00096 3.14077 Item Value Threshold Converged? Maximum Force 0.000748 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.081858 0.000006 NO RMS Displacement 0.017935 0.000004 NO Predicted change in Energy=-2.496267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983188 7.917433 6.669118 2 9 0 -2.003013 10.808470 2.811288 3 9 0 2.369242 9.384809 -0.051767 4 8 0 1.076275 8.419360 4.467081 5 7 0 1.127736 11.187232 5.101230 6 7 0 2.126800 10.901019 5.966544 7 7 0 2.730895 12.587716 4.592670 8 7 0 -0.493297 7.388802 6.486712 9 7 0 3.780031 4.277042 11.988750 10 6 0 3.059994 11.764809 5.622122 11 6 0 1.509222 12.190973 4.293119 12 6 0 -0.107361 10.429980 5.112696 13 6 0 -0.062280 9.193332 4.176498 14 6 0 -1.358759 8.342804 4.371352 15 6 0 -1.380075 7.122922 3.439573 16 6 0 -1.481902 7.880425 5.799933 17 6 0 -2.195291 7.220754 8.028339 18 6 0 -0.874120 7.014644 7.760998 19 6 0 2.997339 4.740840 11.273479 20 6 0 0.124498 6.436472 8.677559 21 6 0 -0.111053 6.374510 10.055098 22 6 0 0.824428 5.817109 10.908787 23 6 0 2.023069 5.316337 10.392233 24 6 0 2.273579 5.380296 9.019109 25 6 0 1.328991 5.936857 8.173447 26 6 0 0.063113 9.649706 2.726535 27 6 0 1.176029 9.299849 1.966218 28 6 0 1.281847 9.738387 0.658240 29 6 0 0.316615 10.523357 0.054379 30 6 0 -0.799052 10.879429 0.801449 31 6 0 -0.902156 10.440426 2.108002 32 1 0 4.010759 11.807864 6.134582 33 1 0 0.872471 12.598710 3.521442 34 1 0 0.910463 7.982770 5.325186 35 1 0 -2.215187 8.980117 4.142034 36 1 0 -2.744464 6.989119 8.928066 37 1 0 -1.026575 6.779926 10.470245 38 1 0 0.635272 5.775224 11.974952 39 1 0 3.203494 4.992272 8.620199 40 1 0 1.518121 5.981435 7.108192 41 1 0 1.953394 8.687530 2.402050 42 1 0 0.438431 10.845322 -0.972549 43 1 0 -1.589682 11.491803 0.384882 44 1 0 -0.926893 11.090643 4.830715 45 1 0 -0.257710 10.106754 6.142050 46 1 0 -0.497545 6.503753 3.608709 47 1 0 -2.270775 6.518901 3.624444 48 1 0 -1.391089 7.434764 2.393972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919521 0.000000 3 F 8.716191 5.416688 0.000000 4 O 4.645443 4.234562 4.798316 0.000000 5 N 5.481747 3.897292 5.598522 2.840055 0.000000 6 N 5.958807 5.198034 6.211098 3.083930 1.352337 7 N 7.666415 5.361802 5.653335 4.486506 2.188631 8 N 2.551918 5.242339 7.411470 2.757629 4.356074 9 N 9.343022 12.662107 13.154986 9.002478 10.110555 10 C 7.240066 5.869362 6.191490 4.057252 2.082918 11 C 6.640050 4.054989 5.243302 3.800365 1.343902 12 C 4.123800 3.005533 5.822166 2.420827 1.448802 13 C 4.046328 2.870351 4.881310 1.407046 2.499381 14 C 2.845951 2.988039 5.877733 2.438117 3.847876 15 C 3.692043 3.790258 5.600264 2.961448 5.056563 16 C 1.735141 4.216278 7.164975 2.934487 4.270055 17 C 1.718612 6.334532 9.529229 4.982204 5.945033 18 C 2.540748 6.337756 8.785009 4.077642 5.337817 19 C 8.188870 11.551118 12.256514 7.971766 9.118555 20 C 3.985573 7.619305 9.483285 4.750353 6.030451 21 C 4.700493 8.701281 10.833396 6.067709 7.016958 22 C 6.073228 9.923588 11.629646 6.952029 7.915676 23 C 6.759430 10.190367 11.213805 6.755190 7.953851 24 C 6.292307 9.289314 9.915950 5.602714 7.098115 25 C 4.978010 7.974184 8.979122 4.468091 6.086498 26 C 5.274911 2.370400 3.620409 2.360031 3.022679 27 C 6.428641 3.618893 2.345898 2.653210 3.659624 28 C 7.591907 4.070748 1.345941 4.036008 4.675795 29 C 7.838004 3.614209 2.349646 4.947305 5.154546 30 C 6.926284 2.343931 3.605545 4.796421 4.721798 31 C 5.612483 1.357186 4.059676 3.682954 3.692912 32 H 8.021002 6.943235 6.843733 4.782647 3.124871 33 H 6.832886 3.460879 5.033618 4.289841 2.133814 34 H 4.119581 4.774160 5.745030 0.976959 3.219618 35 H 2.846976 2.271294 6.226454 3.354673 4.119047 36 H 2.453896 7.249288 10.607861 6.045166 6.874792 37 H 4.423892 8.708744 11.359124 6.568691 7.272669 38 H 6.770096 10.782711 12.675872 7.972081 8.762443 39 H 7.116061 9.730330 9.756708 5.789507 7.420880 40 H 4.919620 7.359486 7.973229 3.621350 5.592908 41 H 6.570446 4.507662 2.584636 2.259558 3.770384 42 H 8.869898 4.503269 2.590168 5.990135 6.122323 43 H 7.362717 2.554453 4.505903 5.762949 5.451703 44 H 4.204442 2.305589 6.132944 3.358670 2.074611 45 H 3.535415 3.825241 6.766495 2.726231 2.042107 46 H 4.188438 4.629568 5.469738 2.623596 5.177270 47 H 3.425414 4.374165 6.577060 3.940118 5.960209 48 H 4.587442 3.454054 4.891258 3.369732 5.268277 6 7 8 9 10 6 N 0.000000 7 N 2.257744 0.000000 8 N 4.412613 6.404023 0.000000 9 N 9.103692 11.174524 7.629993 0.000000 10 C 1.317425 1.358402 5.702879 9.854900 0.000000 11 C 2.201303 1.318946 5.646484 11.269854 2.086327 12 C 2.437706 3.603047 3.359409 10.012521 3.474683 13 C 3.303412 4.415526 2.962970 9.998227 4.295453 14 C 4.608495 5.898604 2.476669 10.048001 5.727122 15 C 5.740886 6.934960 3.184670 10.383359 6.784161 16 C 4.708979 6.431464 1.300269 8.886719 5.979036 17 C 6.039521 8.054527 2.302528 7.749501 7.352301 18 C 5.227763 7.354833 1.381603 6.857804 6.528102 19 C 8.177359 10.309106 6.489173 1.157294 9.015425 20 C 5.593836 7.830545 2.467471 5.384241 6.807643 21 C 6.497196 8.747498 3.729380 4.824823 7.665647 22 C 7.208889 9.453521 4.874562 3.503387 8.265695 23 C 7.126441 9.327856 5.087268 2.591509 8.087766 24 C 6.310157 8.470502 4.254730 3.507896 7.274611 25 C 5.490886 7.682527 2.876448 4.828987 6.593228 26 C 4.040080 4.385364 4.422693 11.334444 4.673262 27 C 4.412518 4.486193 5.183977 11.509151 4.794892 28 C 5.499431 5.069334 6.530143 12.823715 5.648745 29 C 6.194601 5.539531 7.201132 13.908304 6.329857 30 C 5.936269 5.454551 6.678337 13.773715 6.238191 31 C 4.926974 4.897294 5.352820 12.551469 5.459091 32 H 2.097594 2.150282 6.319701 9.541373 1.080935 33 H 3.230174 2.145085 6.148276 12.222904 3.145395 34 H 3.225987 5.005605 1.916372 8.146774 4.360329 35 H 5.086409 6.138532 3.315827 10.937664 6.145951 36 H 6.913957 8.950950 3.344804 7.700142 8.211469 37 H 6.870990 9.077163 4.064929 5.627943 8.065568 38 H 8.037376 10.261568 5.830787 3.483425 9.061614 39 H 6.566160 8.610175 4.895037 3.491573 7.407855 40 H 5.086862 7.172282 2.532335 5.642786 6.167106 41 H 4.199431 4.540350 4.935327 10.709520 4.589453 42 H 7.141758 6.266019 8.273828 14.909858 7.155958 43 H 6.731732 6.129754 7.434313 14.681156 7.008759 44 H 3.263604 3.959458 4.078475 10.946130 4.120206 45 H 2.519434 4.181807 2.749828 9.190908 3.745215 46 H 5.637599 6.957413 3.011018 9.668556 6.662478 47 H 6.635289 7.923678 3.479761 10.564081 7.741277 48 H 6.095387 6.955425 4.190306 11.347751 6.998741 11 12 13 14 15 11 C 0.000000 12 C 2.527082 0.000000 13 C 3.386602 1.551707 0.000000 14 C 4.799984 2.543991 1.562761 0.000000 15 C 5.895907 3.918644 2.562467 1.535180 0.000000 16 C 5.458767 2.976892 2.524795 1.506586 2.481023 17 C 7.237289 4.812437 4.824673 3.915652 4.661644 18 C 6.670899 4.389299 4.272518 3.672681 4.352290 19 C 10.317189 8.942076 8.919254 8.921271 9.284726 20 C 7.365804 5.358182 5.281544 4.937364 5.492854 21 C 8.346073 6.393292 6.519668 6.142956 6.777589 22 C 9.212065 7.466021 7.583458 7.340537 7.896463 23 C 9.204556 7.652554 7.616766 7.539712 7.948875 24 C 8.324935 6.813827 6.591385 6.600907 6.893269 25 C 7.362296 5.623118 5.340025 5.241040 5.581698 26 C 3.317146 2.516278 1.525253 2.536758 2.995973 27 C 3.726135 3.581146 2.535763 3.622948 3.666531 28 C 4.390811 4.717030 3.805509 4.765255 4.654277 29 C 4.708520 5.076913 4.347919 5.118393 5.089327 30 C 4.386347 4.389453 3.844050 4.414969 4.626947 31 C 3.695118 3.108053 2.557208 3.119497 3.606566 32 H 3.129767 4.461135 5.221064 6.629279 7.633664 33 H 1.080365 2.862787 3.591582 4.879905 5.921564 34 H 4.374088 2.658938 1.931625 2.487728 3.088922 35 H 4.919720 2.736278 2.163714 1.091890 2.154075 36 H 8.163080 5.775023 5.884731 4.951392 5.657121 37 H 8.594567 6.547608 6.809231 6.304714 7.047904 38 H 10.046701 8.325192 8.543180 8.269423 8.873027 39 H 8.568284 7.268632 6.932580 7.077635 7.237932 40 H 6.817850 5.139431 4.626962 4.619826 4.812619 41 H 4.005939 3.824976 2.732662 3.868765 3.825763 42 H 5.539371 6.123774 5.430697 6.168450 6.052276 43 H 5.036503 5.067245 4.689593 5.085417 5.334997 44 H 2.726609 1.089781 2.185256 2.819245 4.228883 45 H 3.299177 1.089335 2.176218 2.731154 4.179275 46 H 6.069596 4.222496 2.783105 2.169198 1.091255 47 H 6.848935 4.710816 3.512093 2.171697 1.091955 48 H 5.885583 4.243905 2.834730 2.176147 1.091168 16 17 18 19 20 16 C 0.000000 17 C 2.431025 0.000000 18 C 2.228173 1.363614 0.000000 19 C 7.738236 6.606384 5.700517 0.000000 20 C 3.598090 2.533378 1.473636 4.226959 0.000000 21 C 4.717355 3.027858 2.500987 3.716911 1.398906 22 C 5.973008 4.402942 3.771966 2.452121 2.419068 23 C 6.320490 5.197053 4.266304 1.434222 2.792737 24 C 5.542326 4.933529 3.763236 2.452532 2.418825 25 C 4.160787 3.753666 2.487054 3.718069 1.398052 26 C 3.868230 6.253745 5.759148 10.283817 6.763381 27 C 4.876139 7.241390 6.557801 10.522681 7.372024 28 C 6.125955 8.529203 7.906715 11.857558 8.749375 29 C 6.575039 8.988932 8.551076 12.903177 9.544567 30 C 5.868999 8.219692 7.961001 12.718423 9.089881 31 C 4.529908 6.862133 6.610079 11.475945 7.761749 32 H 6.760628 7.946253 7.034361 8.796482 7.100817 33 H 5.744285 7.658047 7.225387 11.240786 8.069584 34 H 2.441162 4.187291 3.170992 7.088536 3.774544 35 H 2.120296 4.266042 4.331102 9.797928 5.702214 36 H 3.489084 1.079239 2.204742 6.597274 2.932425 37 H 4.819775 2.742832 2.723665 4.582023 2.157927 38 H 6.858948 5.067287 4.644549 2.672335 3.401609 39 H 6.184519 5.870546 4.631971 2.673127 3.401356 40 H 3.783893 4.021443 2.686353 4.590945 2.147593 41 H 4.898804 7.142698 6.285834 9.765676 6.913330 42 H 7.638377 10.054351 9.626616 13.920414 10.614193 43 H 6.509719 8.776734 8.658180 13.608005 9.862215 44 H 3.398958 5.177805 5.020270 9.860466 6.129024 45 H 2.563636 3.954908 3.544305 8.106783 4.477260 46 H 2.768690 4.788482 4.200514 8.606437 5.107318 47 H 2.684924 4.460110 4.394028 9.456334 5.592682 48 H 3.436194 5.695492 5.408209 10.264559 6.540417 21 22 23 24 25 21 C 0.000000 22 C 1.383692 0.000000 23 C 2.405799 1.397978 0.000000 24 C 2.783560 2.421101 1.397252 0.000000 25 C 2.409539 2.784063 2.406200 1.384612 0.000000 26 C 8.029015 9.067395 9.021221 7.918997 6.712417 27 C 8.697365 9.603261 9.358609 8.143143 7.061359 28 C 10.077538 10.984505 10.717021 9.480539 8.422125 29 C 10.835599 11.841656 11.700267 10.518896 9.379774 30 C 10.314925 11.420204 11.440957 10.354297 9.127100 31 C 8.961800 10.090093 10.170630 9.135295 7.877168 32 H 7.866455 8.296678 8.013639 7.256164 6.768868 33 H 9.077260 10.028224 10.077927 9.181119 8.138173 34 H 5.099222 5.989498 5.832899 4.719748 3.531786 35 H 6.795652 8.064293 8.393514 7.542784 6.170488 36 H 2.929641 4.246628 5.260357 5.270423 4.274312 37 H 1.083923 2.132028 3.383564 3.867270 3.396283 38 H 2.145224 1.083625 2.154428 3.402503 3.867663 39 H 3.867265 3.402638 2.153723 1.083713 2.146064 40 H 3.390128 3.866876 3.388547 2.140955 1.082832 41 H 8.257187 9.048671 8.672532 7.404443 6.423792 42 H 11.912141 12.907287 12.737308 11.535489 10.418031 43 H 11.040204 12.197649 12.301846 11.261669 10.001891 44 H 7.085314 8.235304 8.542562 7.771340 6.544034 45 H 5.409537 6.503372 6.798095 6.084759 4.902268 46 H 6.459257 7.450518 7.333460 6.181724 4.949185 47 H 6.785172 7.945718 8.104704 7.144928 5.830139 48 H 7.839355 8.945803 8.950776 7.844940 6.560861 26 27 28 29 30 26 C 0.000000 27 C 1.392502 0.000000 28 C 2.402294 1.383590 0.000000 29 C 2.822755 2.427075 1.382931 0.000000 30 C 2.441619 2.784369 2.377525 1.389105 0.000000 31 C 1.392683 2.374842 2.713768 2.389487 1.382185 32 H 5.644141 5.630372 6.459103 7.229489 7.241449 33 H 3.159678 3.659693 4.067795 4.078797 3.626055 34 H 3.201510 3.617718 5.000050 5.881211 5.637134 35 H 2.764533 4.041875 4.994100 5.049806 4.095405 36 H 7.308913 8.317275 9.599983 10.030123 9.217432 37 H 8.329952 9.138924 10.505081 11.149336 10.504442 38 H 10.043516 10.624978 12.008026 12.835356 12.367594 39 H 8.141804 8.181766 9.466316 10.597181 10.574113 40 H 5.896794 6.129339 7.468092 8.475196 8.314725 41 H 2.145748 1.081286 2.143863 3.400127 3.865528 42 H 3.905584 3.401308 2.143859 1.083089 2.163237 43 H 3.407109 3.867098 3.375628 2.163582 1.083340 44 H 2.735688 3.979267 4.910873 4.968049 4.036823 45 H 3.460862 4.488238 5.707723 6.128878 5.423293 46 H 3.315055 3.649216 4.725924 5.427093 5.207510 47 H 4.006896 4.729043 5.637781 5.956142 5.399026 48 H 2.670444 3.201814 3.932433 4.234307 3.840880 31 32 33 34 35 31 C 0.000000 32 H 6.497689 0.000000 33 H 3.131342 4.159662 0.000000 34 H 4.435757 4.989819 4.955991 0.000000 35 H 2.827338 7.122415 4.797185 3.487727 0.000000 36 H 7.862500 8.755392 8.589605 5.227483 5.210596 37 H 9.129176 8.333838 9.260156 5.627662 6.804402 38 H 11.022001 9.049673 10.866373 7.012017 8.930345 39 H 9.431197 7.299470 9.449281 5.005815 8.082016 40 H 7.123359 6.411586 7.554467 2.748400 5.632742 41 H 3.363521 5.282142 4.209367 3.182627 4.526612 42 H 3.383919 8.012448 4.843420 6.933866 6.056372 43 H 2.132423 8.032675 4.138290 6.555200 4.562457 44 H 2.799386 5.157023 2.688155 3.644071 2.566769 45 H 4.098804 4.594960 3.788766 2.557968 3.016802 46 H 4.232402 7.405297 6.247644 2.667634 3.060573 47 H 4.421660 8.586710 6.845048 3.893034 2.515665 48 H 3.058568 7.892789 5.749889 3.766891 2.474464 36 37 38 39 40 36 H 0.000000 37 H 2.318021 0.000000 38 H 4.709530 2.456686 0.000000 39 H 6.281750 4.950945 4.296876 0.000000 40 H 4.743100 4.291440 4.950485 2.470848 0.000000 41 H 8.218476 8.809933 10.092543 7.340508 5.446116 42 H 11.091587 12.231566 13.906201 11.572580 9.493235 43 H 9.725928 11.146004 13.113330 11.534249 9.231766 44 H 6.075718 7.099050 9.040695 8.283141 6.104834 45 H 4.864718 5.512912 7.319994 6.654253 4.594046 46 H 5.794807 6.887438 8.473963 6.410717 4.072113 47 H 5.345455 6.962841 8.872945 7.566756 5.175046 48 H 6.687646 8.110972 9.932542 8.114301 5.727089 41 42 43 44 45 41 H 0.000000 42 H 4.282418 0.000000 43 H 4.948363 2.524638 0.000000 44 H 4.468716 5.966755 4.512832 0.000000 45 H 4.570643 7.186628 6.069390 1.770719 0.000000 46 H 3.497428 6.380690 6.038747 4.766256 4.411003 47 H 4.903142 6.869503 5.973977 4.915478 4.823221 48 H 3.571422 5.129572 4.531605 4.417991 4.740482 46 47 48 46 H 0.000000 47 H 1.773365 0.000000 48 H 1.772228 1.768252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297263 0.0726900 0.0655525 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2774876110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.006081 0.002052 -0.003330 Rot= 1.000000 -0.000126 0.000080 -0.000125 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3161 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2924 2434. Error on total polarization charges = 0.01008 SCF Done: E(RCAM-B3LYP) = -1794.77635461 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000215012 -0.000239418 -0.000016065 2 9 0.000086709 0.000098678 0.000079802 3 9 -0.000047404 0.000025843 0.000026826 4 8 0.000124323 0.000265265 -0.000547727 5 7 -0.000496375 -0.000321703 -0.000348528 6 7 0.000042489 0.000531655 -0.000389164 7 7 -0.000093302 -0.000299026 0.000316051 8 7 -0.000159104 -0.000319064 0.000239355 9 7 0.000114364 -0.000044658 -0.000121494 10 6 0.000883345 0.000006305 0.000355324 11 6 -0.000364860 0.000024005 -0.000081522 12 6 -0.000033215 0.000205754 0.000040376 13 6 0.000379447 -0.000279584 0.000138017 14 6 0.000020843 -0.000056177 0.000069482 15 6 -0.000059048 0.000008072 -0.000031963 16 6 -0.000301448 0.000263037 -0.000039386 17 6 0.000042144 0.000064510 0.000218517 18 6 -0.000150779 -0.000002992 0.000063683 19 6 -0.000283179 0.000104866 0.000219937 20 6 -0.000062211 0.000016403 0.000000941 21 6 -0.000001445 -0.000019908 0.000151254 22 6 -0.000156177 0.000066290 0.000064316 23 6 0.000196727 -0.000069942 -0.000187302 24 6 -0.000029784 0.000041951 -0.000116332 25 6 0.000161289 -0.000059665 -0.000040180 26 6 0.000102495 0.000092346 0.000047865 27 6 0.000034370 0.000041475 0.000029600 28 6 0.000089437 -0.000043901 -0.000139204 29 6 -0.000045889 0.000026359 0.000046434 30 6 -0.000004887 -0.000004926 0.000024210 31 6 0.000062115 0.000053863 -0.000065637 32 1 0.000072120 0.000012581 0.000045191 33 1 -0.000084769 -0.000105614 -0.000029738 34 1 -0.000160788 -0.000006869 0.000031316 35 1 0.000036608 -0.000132054 0.000000202 36 1 -0.000006638 -0.000003462 0.000028698 37 1 0.000008070 -0.000011089 0.000025109 38 1 -0.000035459 0.000009985 0.000016982 39 1 0.000024144 -0.000011030 -0.000043988 40 1 0.000032258 -0.000035785 0.000003479 41 1 -0.000037025 -0.000005235 0.000020823 42 1 0.000007555 -0.000001677 -0.000010357 43 1 -0.000003217 0.000000092 0.000000736 44 1 -0.000051568 -0.000018411 -0.000038367 45 1 -0.000100126 0.000082031 -0.000029827 46 1 0.000017327 0.000039682 0.000026319 47 1 0.000028862 0.000027441 -0.000005528 48 1 -0.000013355 -0.000016298 -0.000048538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883345 RMS 0.000165274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662304 RMS 0.000148793 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.53D-06 DEPred=-2.50D-05 R= 6.12D-02 Trust test= 6.12D-02 RLast= 5.09D-02 DXMaxT set to 1.90D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00302 0.00602 0.00800 0.00837 Eigenvalues --- 0.01075 0.01115 0.01282 0.01500 0.01602 Eigenvalues --- 0.01646 0.01746 0.01811 0.01892 0.01998 Eigenvalues --- 0.02106 0.02127 0.02170 0.02177 0.02183 Eigenvalues --- 0.02212 0.02214 0.02221 0.02229 0.02239 Eigenvalues --- 0.02243 0.02249 0.02263 0.02270 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02390 0.02481 Eigenvalues --- 0.02524 0.02567 0.03261 0.04362 0.04458 Eigenvalues --- 0.04991 0.05363 0.05436 0.05535 0.05610 Eigenvalues --- 0.05881 0.06898 0.07945 0.09588 0.12733 Eigenvalues --- 0.15415 0.15881 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16041 0.16216 0.17049 Eigenvalues --- 0.18604 0.18981 0.20830 0.21896 0.21991 Eigenvalues --- 0.22371 0.22773 0.23087 0.23539 0.23611 Eigenvalues --- 0.23768 0.23856 0.24555 0.24931 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25190 0.25300 Eigenvalues --- 0.26307 0.27497 0.28975 0.29516 0.29894 Eigenvalues --- 0.30663 0.32694 0.32861 0.34423 0.34575 Eigenvalues --- 0.34686 0.34712 0.34839 0.34953 0.35335 Eigenvalues --- 0.35461 0.35532 0.35551 0.35576 0.35616 Eigenvalues --- 0.35648 0.35833 0.35898 0.36055 0.36131 Eigenvalues --- 0.37873 0.39887 0.40229 0.42166 0.42789 Eigenvalues --- 0.43307 0.43565 0.44110 0.46063 0.46179 Eigenvalues --- 0.46948 0.47081 0.47186 0.47280 0.47430 Eigenvalues --- 0.48190 0.48499 0.48575 0.50514 0.52171 Eigenvalues --- 0.52504 0.53225 0.54065 0.55769 0.59734 Eigenvalues --- 0.63537 0.64997 1.29615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.63563797D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42431 0.58936 0.01725 -0.00304 -0.05777 RFO-DIIS coefs: 0.02989 Iteration 1 RMS(Cart)= 0.01148978 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00004458 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27894 -0.00001 0.00020 -0.00034 -0.00014 3.27880 R2 3.24771 -0.00000 -0.00022 0.00025 0.00002 3.24773 R3 2.56471 -0.00000 -0.00027 0.00032 0.00005 2.56476 R4 2.54346 -0.00006 0.00043 -0.00052 -0.00008 2.54337 R5 2.65893 -0.00028 0.00042 -0.00076 -0.00034 2.65859 R6 1.84619 0.00006 0.00022 -0.00019 0.00003 1.84621 R7 2.55555 0.00031 0.00015 0.00010 0.00024 2.55579 R8 2.53961 -0.00024 -0.00030 0.00010 -0.00020 2.53941 R9 2.73784 -0.00011 0.00067 -0.00090 -0.00023 2.73761 R10 2.48957 0.00007 -0.00004 0.00012 0.00008 2.48965 R11 2.56701 -0.00003 0.00019 -0.00025 -0.00007 2.56694 R12 2.49245 0.00043 0.00046 -0.00017 0.00029 2.49274 R13 2.45715 0.00023 0.00018 -0.00006 0.00012 2.45728 R14 2.61085 0.00016 0.00030 -0.00022 0.00008 2.61093 R15 2.18697 0.00002 0.00016 -0.00019 -0.00003 2.18694 R16 2.04267 0.00008 0.00005 0.00006 0.00011 2.04278 R17 2.04159 0.00003 -0.00010 0.00016 0.00006 2.04166 R18 2.93230 0.00000 0.00048 -0.00059 -0.00010 2.93220 R19 2.05939 0.00004 -0.00017 0.00020 0.00003 2.05942 R20 2.05854 -0.00004 -0.00033 0.00034 0.00001 2.05856 R21 2.95319 0.00056 0.00139 -0.00098 0.00041 2.95360 R22 2.88231 0.00005 -0.00004 0.00014 0.00009 2.88240 R23 2.90107 -0.00001 -0.00001 -0.00002 -0.00003 2.90104 R24 2.84703 0.00056 0.00091 -0.00040 0.00051 2.84754 R25 2.06337 -0.00011 -0.00034 0.00034 -0.00000 2.06337 R26 2.06217 -0.00000 -0.00001 0.00000 -0.00000 2.06217 R27 2.06350 -0.00004 -0.00013 0.00011 -0.00002 2.06347 R28 2.06201 0.00004 0.00008 -0.00003 0.00005 2.06206 R29 2.57686 -0.00015 -0.00017 0.00009 -0.00008 2.57678 R30 2.03947 0.00003 0.00005 -0.00003 0.00003 2.03949 R31 2.78477 -0.00003 0.00007 -0.00013 -0.00006 2.78471 R32 2.71029 -0.00008 -0.00033 0.00032 -0.00001 2.71028 R33 2.64355 0.00011 0.00031 -0.00028 0.00004 2.64359 R34 2.64193 0.00016 0.00043 -0.00037 0.00006 2.64200 R35 2.61480 -0.00013 -0.00009 -0.00001 -0.00010 2.61470 R36 2.04832 -0.00000 -0.00010 0.00012 0.00002 2.04834 R37 2.64180 0.00015 0.00032 -0.00024 0.00008 2.64187 R38 2.04775 0.00002 -0.00001 0.00004 0.00003 2.04779 R39 2.64042 0.00008 0.00023 -0.00019 0.00003 2.64046 R40 2.61654 -0.00012 -0.00013 0.00004 -0.00009 2.61645 R41 2.04792 0.00004 0.00003 0.00001 0.00004 2.04796 R42 2.04626 0.00000 -0.00005 0.00006 0.00001 2.04626 R43 2.63145 0.00002 0.00010 -0.00009 0.00001 2.63145 R44 2.63179 -0.00004 -0.00003 -0.00000 -0.00003 2.63176 R45 2.61461 0.00009 -0.00004 0.00013 0.00009 2.61470 R46 2.04333 -0.00002 0.00003 -0.00007 -0.00004 2.04330 R47 2.61336 0.00003 0.00008 -0.00009 -0.00000 2.61336 R48 2.62503 -0.00001 -0.00012 0.00014 0.00002 2.62505 R49 2.04674 0.00001 0.00004 -0.00005 -0.00000 2.04674 R50 2.61195 -0.00004 0.00008 -0.00014 -0.00006 2.61189 R51 2.04722 0.00000 -0.00004 0.00005 0.00001 2.04723 A1 1.56167 0.00033 0.00049 -0.00003 0.00046 1.56212 A2 1.86489 -0.00026 -0.00110 0.00028 -0.00082 1.86407 A3 1.91041 -0.00028 -0.00004 -0.00052 -0.00057 1.90985 A4 2.11077 0.00040 -0.00016 0.00108 0.00092 2.11169 A5 2.26157 -0.00012 0.00017 -0.00050 -0.00033 2.26124 A6 1.78980 0.00059 0.00027 0.00090 0.00117 1.79097 A7 1.78677 0.00044 0.00006 0.00090 0.00095 1.78772 A8 1.96057 0.00019 0.00025 0.00004 0.00028 1.96085 A9 2.00833 -0.00066 -0.00027 -0.00110 -0.00136 2.00697 A10 2.12377 0.00034 0.00012 0.00057 0.00069 2.12446 A11 2.15107 0.00033 0.00014 0.00053 0.00067 2.15173 A12 1.92946 -0.00009 -0.00002 -0.00018 -0.00020 1.92927 A13 2.14609 -0.00008 -0.00031 0.00015 -0.00016 2.14593 A14 2.20758 0.00017 0.00032 0.00005 0.00037 2.20795 A15 1.96818 -0.00026 -0.00023 -0.00030 -0.00054 1.96765 A16 1.89883 0.00005 0.00005 -0.00058 -0.00054 1.89829 A17 1.85483 0.00016 0.00020 0.00076 0.00095 1.85578 A18 1.92717 -0.00002 0.00021 -0.00077 -0.00056 1.92662 A19 1.91522 0.00015 0.00024 0.00051 0.00075 1.91597 A20 1.89715 -0.00007 -0.00048 0.00047 -0.00001 1.89714 A21 1.91483 0.00027 0.00048 0.00023 0.00072 1.91555 A22 1.92429 0.00003 0.00106 -0.00049 0.00058 1.92487 A23 1.86961 -0.00016 -0.00101 0.00075 -0.00026 1.86935 A24 1.91178 -0.00005 0.00054 -0.00048 0.00005 1.91183 A25 1.91504 -0.00034 -0.00106 -0.00001 -0.00107 1.91396 A26 1.92792 0.00025 -0.00005 0.00002 -0.00003 1.92789 A27 1.94799 -0.00026 -0.00013 -0.00003 -0.00015 1.94783 A28 1.93165 0.00060 0.00256 -0.00096 0.00160 1.93324 A29 1.88268 -0.00010 -0.00046 -0.00020 -0.00066 1.88202 A30 1.90765 -0.00014 0.00065 -0.00069 -0.00004 1.90761 A31 1.90227 0.00012 -0.00114 0.00075 -0.00040 1.90188 A32 1.89038 -0.00022 -0.00160 0.00121 -0.00039 1.88999 A33 1.92363 -0.00008 0.00033 -0.00060 -0.00028 1.92335 A34 1.92636 -0.00000 -0.00031 0.00036 0.00005 1.92640 A35 1.93334 0.00006 -0.00007 0.00024 0.00017 1.93351 A36 1.89608 0.00003 0.00002 0.00002 0.00004 1.89612 A37 1.89530 0.00001 0.00026 -0.00029 -0.00003 1.89527 A38 1.88818 -0.00002 -0.00022 0.00027 0.00006 1.88824 A39 1.98375 -0.00040 -0.00060 0.00011 -0.00050 1.98326 A40 2.14025 -0.00014 -0.00091 0.00105 0.00014 2.14039 A41 2.15883 0.00054 0.00144 -0.00115 0.00028 2.15912 A42 1.92879 -0.00018 -0.00023 -0.00010 -0.00033 1.92846 A43 2.10954 0.00010 0.00008 0.00007 0.00015 2.10968 A44 2.24467 0.00008 0.00016 -0.00001 0.00015 2.24481 A45 1.98991 0.00007 0.00010 0.00000 0.00010 1.99001 A46 2.08647 -0.00001 0.00009 -0.00011 -0.00003 2.08645 A47 2.20673 -0.00005 -0.00019 0.00012 -0.00007 2.20666 A48 2.11267 -0.00005 -0.00019 0.00011 -0.00007 2.11260 A49 2.09413 -0.00002 -0.00003 0.00002 -0.00001 2.09413 A50 2.07638 0.00007 0.00022 -0.00014 0.00008 2.07646 A51 2.10778 -0.00003 -0.00014 0.00010 -0.00004 2.10774 A52 2.09764 0.00005 0.00030 -0.00024 0.00005 2.09770 A53 2.07763 -0.00001 -0.00015 0.00013 -0.00002 2.07761 A54 2.08979 -0.00004 -0.00028 0.00026 -0.00002 2.08977 A55 2.09969 -0.00001 -0.00028 0.00027 -0.00001 2.09969 A56 2.09367 0.00006 0.00056 -0.00053 0.00003 2.09370 A57 2.09340 -0.00011 -0.00029 0.00018 -0.00011 2.09329 A58 2.09487 0.00003 -0.00032 0.00040 0.00008 2.09494 A59 2.09491 0.00009 0.00061 -0.00058 0.00004 2.09495 A60 2.09013 -0.00004 -0.00046 0.00047 0.00000 2.09013 A61 2.09346 0.00005 0.00056 -0.00054 0.00002 2.09348 A62 2.09959 -0.00001 -0.00010 0.00008 -0.00003 2.09957 A63 2.10735 -0.00003 0.00005 -0.00012 -0.00006 2.10728 A64 2.08346 0.00006 0.00030 -0.00019 0.00011 2.08357 A65 2.09236 -0.00003 -0.00036 0.00031 -0.00005 2.09231 A66 2.10550 0.00010 0.00002 0.00023 0.00025 2.10575 A67 2.13543 -0.00008 0.00015 -0.00040 -0.00025 2.13518 A68 2.04215 -0.00002 -0.00017 0.00016 -0.00001 2.04214 A69 2.09169 -0.00000 0.00007 -0.00009 -0.00002 2.09168 A70 2.09068 -0.00004 0.00014 -0.00026 -0.00012 2.09056 A71 2.10081 0.00004 -0.00021 0.00035 0.00014 2.10095 A72 2.06828 0.00003 -0.00014 0.00019 0.00005 2.06833 A73 2.07448 0.00001 0.00013 -0.00016 -0.00003 2.07446 A74 2.14043 -0.00004 0.00001 -0.00003 -0.00003 2.14040 A75 2.06149 0.00002 -0.00002 0.00004 0.00002 2.06150 A76 2.09930 -0.00002 0.00017 -0.00021 -0.00004 2.09926 A77 2.12240 -0.00000 -0.00015 0.00017 0.00002 2.12242 A78 2.07930 -0.00001 -0.00003 0.00001 -0.00002 2.07928 A79 2.12263 0.00001 -0.00016 0.00020 0.00004 2.12267 A80 2.08125 0.00000 0.00019 -0.00021 -0.00002 2.08123 A81 2.07832 -0.00008 -0.00006 -0.00009 -0.00015 2.07817 A82 2.05354 0.00003 -0.00008 0.00018 0.00010 2.05365 A83 2.15132 0.00005 0.00014 -0.00009 0.00005 2.15137 A84 3.13689 0.00037 0.00373 0.00357 0.00731 3.14420 A85 3.14211 0.00001 -0.00037 0.00171 0.00134 3.14345 D1 -0.00191 0.00011 0.00124 0.00226 0.00350 0.00159 D2 3.11210 0.00005 -0.00173 0.00265 0.00091 3.11301 D3 0.00865 -0.00010 -0.00063 -0.00250 -0.00314 0.00551 D4 -3.11383 -0.00003 -0.00053 -0.00066 -0.00119 -3.11502 D5 1.25889 0.00019 0.00151 0.00005 0.00156 1.26045 D6 -0.84808 0.00006 -0.00015 0.00081 0.00066 -0.84742 D7 -2.94659 -0.00016 -0.00008 0.00061 0.00052 -2.94607 D8 0.00220 -0.00003 -0.00020 -0.00043 -0.00063 0.00157 D9 3.11490 -0.00002 -0.00127 0.00153 0.00026 3.11516 D10 -0.00277 0.00001 -0.00013 0.00057 0.00044 -0.00233 D11 -3.13421 -0.00002 0.00103 -0.00149 -0.00046 -3.13467 D12 -3.11220 -0.00001 0.00106 -0.00164 -0.00058 -3.11278 D13 0.03954 -0.00004 0.00222 -0.00370 -0.00148 0.03806 D14 -1.56694 -0.00011 -0.00085 -0.00018 -0.00103 -1.56797 D15 2.57202 0.00005 -0.00100 0.00143 0.00043 2.57245 D16 0.53207 0.00002 -0.00056 0.00077 0.00021 0.53228 D17 1.53930 -0.00010 -0.00216 0.00223 0.00007 1.53937 D18 -0.60492 0.00006 -0.00231 0.00383 0.00152 -0.60340 D19 -2.64487 0.00003 -0.00187 0.00317 0.00130 -2.64357 D20 -0.00100 0.00004 0.00048 0.00016 0.00064 -0.00037 D21 3.13423 -0.00001 -0.00015 0.00012 -0.00003 3.13420 D22 -0.00058 -0.00003 -0.00056 0.00017 -0.00039 -0.00097 D23 -3.13570 0.00001 0.00008 0.00021 0.00030 -3.13541 D24 0.00198 0.00001 0.00039 -0.00044 -0.00005 0.00194 D25 3.13299 0.00004 -0.00082 0.00172 0.00089 3.13388 D26 -0.00537 -0.00010 -0.00148 -0.00136 -0.00285 -0.00822 D27 -3.11904 -0.00002 0.00158 -0.00180 -0.00022 -3.11927 D28 0.01241 0.00002 0.00099 -0.00064 0.00035 0.01276 D29 -3.14157 0.00003 0.00069 0.00023 0.00092 -3.14065 D30 0.91225 -0.00001 0.00264 0.00502 0.00766 0.91991 D31 3.02677 0.00016 0.00460 0.00426 0.00886 3.03563 D32 -1.13728 0.00023 0.00421 0.00398 0.00819 -1.12909 D33 3.04056 -0.00014 0.00269 0.00350 0.00619 3.04675 D34 -1.12810 0.00003 0.00465 0.00274 0.00740 -1.12071 D35 0.99103 0.00010 0.00426 0.00246 0.00672 0.99775 D36 -1.15173 -0.00014 0.00238 0.00392 0.00630 -1.14543 D37 0.96279 0.00003 0.00434 0.00316 0.00751 0.97030 D38 3.08193 0.00010 0.00395 0.00288 0.00683 3.08876 D39 -1.05788 0.00013 0.00253 0.00114 0.00367 -1.05421 D40 1.07090 0.00019 0.00506 -0.00044 0.00463 1.07553 D41 3.13608 0.00021 0.00431 0.00036 0.00467 3.14075 D42 3.11651 -0.00019 0.00091 0.00147 0.00238 3.11888 D43 -1.03789 -0.00013 0.00344 -0.00011 0.00334 -1.03456 D44 1.02728 -0.00011 0.00269 0.00069 0.00338 1.03066 D45 1.00515 0.00010 0.00191 0.00178 0.00369 1.00884 D46 3.13394 0.00016 0.00445 0.00020 0.00465 3.13859 D47 -1.08407 0.00018 0.00369 0.00100 0.00469 -1.07938 D48 -0.01717 0.00011 0.00701 -0.00124 0.00576 -0.01141 D49 3.14056 0.00016 0.00729 -0.00085 0.00644 -3.13618 D50 2.06040 0.00015 0.00641 -0.00053 0.00588 2.06629 D51 -1.06505 0.00021 0.00670 -0.00014 0.00656 -1.05849 D52 -2.11337 0.00003 0.00636 -0.00112 0.00524 -2.10813 D53 1.04436 0.00009 0.00664 -0.00073 0.00591 1.05028 D54 1.00177 0.00023 0.00304 -0.00265 0.00040 1.00217 D55 3.09620 0.00022 0.00307 -0.00278 0.00030 3.09650 D56 -1.09617 0.00023 0.00256 -0.00205 0.00051 -1.09566 D57 -1.14079 -0.00025 -0.00056 -0.00093 -0.00149 -1.14228 D58 0.95364 -0.00027 -0.00053 -0.00106 -0.00159 0.95204 D59 3.04446 -0.00025 -0.00105 -0.00033 -0.00138 3.04308 D60 3.07940 0.00002 0.00166 -0.00243 -0.00077 3.07863 D61 -1.10937 0.00001 0.00169 -0.00256 -0.00087 -1.11024 D62 0.98146 0.00002 0.00117 -0.00183 -0.00066 0.98080 D63 2.39484 0.00004 0.00188 -0.00449 -0.00261 2.39223 D64 -0.77712 -0.00004 -0.00144 -0.00404 -0.00548 -0.78259 D65 -1.73607 0.00001 0.00387 -0.00564 -0.00177 -1.73784 D66 1.37516 -0.00007 0.00055 -0.00518 -0.00463 1.37053 D67 0.33436 -0.00005 0.00194 -0.00443 -0.00249 0.33186 D68 -2.83760 -0.00014 -0.00138 -0.00398 -0.00536 -2.84296 D69 -0.01358 0.00007 -0.00004 0.00232 0.00228 -0.01130 D70 3.14140 0.00006 0.00029 0.00138 0.00167 -3.14012 D71 3.10701 -0.00001 -0.00015 0.00030 0.00014 3.10716 D72 -0.02119 -0.00001 0.00017 -0.00065 -0.00047 -0.02166 D73 2.84285 -0.00001 -0.00024 -0.00010 -0.00034 2.84251 D74 -0.30065 -0.00001 -0.00026 -0.00013 -0.00039 -0.30104 D75 -0.31280 0.00000 -0.00058 0.00089 0.00031 -0.31250 D76 2.82688 -0.00000 -0.00060 0.00086 0.00026 2.82714 D77 3.12917 -0.00000 0.00013 -0.00018 -0.00005 3.12911 D78 -0.03039 -0.00000 0.00047 -0.00054 -0.00008 -0.03047 D79 -0.01054 0.00000 0.00014 -0.00015 -0.00001 -0.01055 D80 3.11309 0.00000 0.00048 -0.00052 -0.00003 3.11306 D81 -3.13229 0.00000 -0.00016 0.00018 0.00003 -3.13227 D82 0.00179 -0.00001 -0.00048 0.00041 -0.00007 0.00172 D83 0.00743 -0.00000 -0.00017 0.00015 -0.00002 0.00741 D84 3.14152 -0.00001 -0.00050 0.00039 -0.00011 3.14140 D85 0.00653 0.00000 0.00002 0.00000 0.00002 0.00655 D86 3.13893 0.00000 0.00013 -0.00009 0.00004 3.13896 D87 -3.11731 -0.00000 -0.00032 0.00036 0.00004 -3.11727 D88 0.01509 0.00000 -0.00021 0.00027 0.00006 0.01515 D89 3.13872 0.00001 -0.00008 0.00015 0.00007 3.13879 D90 0.00070 -0.00000 -0.00015 0.00015 -0.00000 0.00069 D91 0.00629 0.00000 -0.00019 0.00024 0.00005 0.00634 D92 -3.13174 -0.00000 -0.00026 0.00024 -0.00002 -3.13175 D93 3.14141 -0.00001 0.00005 -0.00015 -0.00009 3.14131 D94 0.00288 0.00000 0.00028 -0.00029 -0.00001 0.00287 D95 -0.00376 -0.00000 0.00012 -0.00015 -0.00002 -0.00378 D96 3.14090 0.00001 0.00035 -0.00029 0.00006 3.14096 D97 -0.00037 0.00000 0.00004 -0.00001 0.00003 -0.00034 D98 -3.13442 0.00001 0.00037 -0.00024 0.00013 -3.13429 D99 3.13814 -0.00000 -0.00018 0.00014 -0.00005 3.13810 D100 0.00410 0.00000 0.00014 -0.00009 0.00005 0.00415 D101 -3.12584 0.00000 0.00011 -0.00014 -0.00003 -3.12587 D102 0.01467 0.00003 0.00092 -0.00069 0.00023 0.01490 D103 0.00045 -0.00005 -0.00016 -0.00051 -0.00067 -0.00022 D104 3.14096 -0.00002 0.00065 -0.00107 -0.00041 3.14055 D105 -0.01324 0.00007 0.00119 -0.00104 0.00015 -0.01310 D106 3.12593 -0.00001 -0.00036 0.00029 -0.00007 3.12587 D107 -3.13925 0.00012 0.00146 -0.00066 0.00080 -3.13846 D108 -0.00007 0.00004 -0.00009 0.00067 0.00058 0.00051 D109 3.14103 0.00002 0.00004 0.00016 0.00020 3.14123 D110 -0.00057 0.00003 0.00021 0.00018 0.00039 -0.00018 D111 0.00053 -0.00001 -0.00078 0.00072 -0.00006 0.00046 D112 -3.14107 -0.00000 -0.00060 0.00073 0.00013 -3.14094 D113 -3.14132 0.00002 0.00016 0.00007 0.00023 -3.14110 D114 0.00008 -0.00000 0.00003 0.00006 0.00010 0.00018 D115 0.00027 0.00001 -0.00002 0.00005 0.00003 0.00030 D116 -3.14151 -0.00001 -0.00014 0.00005 -0.00010 3.14158 D117 0.00011 -0.00002 -0.00022 0.00009 -0.00014 -0.00003 D118 -3.14086 -0.00004 -0.00048 0.00028 -0.00020 -3.14106 D119 -3.14129 -0.00000 -0.00010 0.00009 -0.00001 -3.14129 D120 0.00093 -0.00002 -0.00035 0.00028 -0.00007 0.00086 D121 3.13900 -0.00008 -0.00124 0.00086 -0.00039 3.13861 D122 -0.00021 -0.00000 0.00028 -0.00046 -0.00018 -0.00039 D123 -0.00320 -0.00007 -0.00100 0.00067 -0.00033 -0.00353 D124 3.14077 0.00001 0.00053 -0.00065 -0.00012 3.14065 Item Value Threshold Converged? Maximum Force 0.000662 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.058835 0.000006 NO RMS Displacement 0.011492 0.000004 NO Predicted change in Energy=-1.318334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979911 7.917362 6.668374 2 9 0 -1.994488 10.818120 2.822599 3 9 0 2.361986 9.383853 -0.059107 4 8 0 1.083931 8.419319 4.464281 5 7 0 1.127603 11.192532 5.092657 6 7 0 2.135820 10.914149 5.950076 7 7 0 2.717063 12.603825 4.571613 8 7 0 -0.491344 7.383294 6.489562 9 7 0 3.772225 4.262719 11.992395 10 6 0 3.060945 11.783764 5.598454 11 6 0 1.495645 12.198778 4.281608 12 6 0 -0.102423 10.427511 5.114025 13 6 0 -0.056375 9.191610 4.176980 14 6 0 -1.351652 8.338957 4.372281 15 6 0 -1.370168 7.117941 3.441957 16 6 0 -1.477489 7.878087 5.801398 17 6 0 -2.194926 7.222749 8.030350 18 6 0 -0.874358 7.011809 7.764020 19 6 0 2.987125 4.730733 11.282554 20 6 0 0.121780 6.431821 8.682081 21 6 0 -0.115000 6.372643 10.059553 22 6 0 0.818035 5.813496 10.914689 23 6 0 2.015462 5.308130 10.399683 24 6 0 2.267186 5.369293 9.026638 25 6 0 1.325032 5.927609 8.179493 26 6 0 0.066223 9.650742 2.727597 27 6 0 1.175351 9.298636 1.962790 28 6 0 1.278407 9.739835 0.655435 29 6 0 0.314209 10.530039 0.056775 30 6 0 -0.797442 10.888804 0.808547 31 6 0 -0.897814 10.447033 2.114345 32 1 0 4.015429 11.833660 6.103448 33 1 0 0.850095 12.601440 3.514544 34 1 0 0.919371 7.980788 5.321652 35 1 0 -2.208576 8.974742 4.140585 36 1 0 -2.745540 6.994111 8.929980 37 1 0 -1.029500 6.781626 10.473478 38 1 0 0.627962 5.773745 11.980790 39 1 0 3.196133 4.977657 8.628942 40 1 0 1.515087 5.969897 7.114305 41 1 0 1.951742 8.682325 2.394663 42 1 0 0.433820 10.853995 -0.969786 43 1 0 -1.587007 11.505436 0.396248 44 1 0 -0.927854 11.083110 4.837416 45 1 0 -0.243840 10.103723 6.144475 46 1 0 -0.486707 6.500586 3.612847 47 1 0 -2.259992 6.512636 3.626778 48 1 0 -1.380623 7.428341 2.395895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916853 0.000000 3 F 8.714669 5.416661 0.000000 4 O 4.650248 4.233914 4.798414 0.000000 5 N 5.484641 3.878247 5.597829 2.843848 0.000000 6 N 5.972218 5.181677 6.205098 3.088404 1.352466 7 N 7.669084 5.333526 5.651360 4.493187 2.188520 8 N 2.551504 5.244434 7.418139 2.767057 4.368366 9 N 9.343070 12.661494 13.170174 9.009815 10.130287 10 C 7.251602 5.847669 6.185152 4.063793 2.084033 11 C 6.637603 4.026903 5.245585 3.806204 1.343796 12 C 4.122716 2.997185 5.824416 2.421248 1.448681 13 C 4.046951 2.869873 4.881584 1.406866 2.498791 14 C 2.846227 2.993494 5.875382 2.438645 3.848186 15 C 3.693253 3.803250 5.596497 2.959956 5.056280 16 C 1.735069 4.217147 7.166199 2.939675 4.274852 17 C 1.718624 6.331473 9.532845 4.989944 5.952177 18 C 2.540437 6.337218 8.792145 4.087085 5.349997 19 C 8.188454 11.551779 12.274998 7.982272 9.139337 20 C 3.985265 7.619170 9.494282 4.760854 6.046488 21 C 4.700422 8.698750 10.843898 6.077285 7.031745 22 C 6.073042 9.921617 11.642827 6.961953 7.932585 23 C 6.759032 10.190776 11.230222 6.765815 7.973645 24 C 6.291748 9.292023 9.933601 5.614077 7.119337 25 C 4.977463 7.977006 8.994188 4.479905 6.106304 26 C 5.273829 2.370301 3.620424 2.359704 3.016149 27 C 6.427802 3.618837 2.345939 2.653113 3.658577 28 C 7.590133 4.070767 1.345896 4.035950 4.671404 29 C 7.835212 3.614257 2.349588 4.947092 5.143988 30 C 6.923164 2.343996 3.605508 4.796072 4.706554 31 C 5.610129 1.357211 4.059623 3.682545 3.678101 32 H 8.036872 6.922022 6.834655 4.789392 3.126065 33 H 6.823209 3.427925 5.040799 4.294975 2.133653 34 H 4.125783 4.773499 5.744762 0.976973 3.226624 35 H 2.846529 2.276173 6.220515 3.354680 4.117660 36 H 2.454014 7.244807 10.611379 6.052978 6.881353 37 H 4.424118 8.704048 11.367018 6.577164 7.284395 38 H 6.770052 10.779398 12.688531 7.981534 8.778341 39 H 7.115421 9.734843 9.777144 5.800934 7.443708 40 H 4.918992 7.364857 7.989378 3.634307 5.613654 41 H 6.570463 4.507492 2.584845 2.259554 3.776178 42 H 8.866728 4.503349 2.590073 5.989939 6.111396 43 H 7.358942 2.554530 4.505886 5.762545 5.433533 44 H 4.193484 2.295085 6.138929 3.358912 2.074132 45 H 3.541289 3.822302 6.767050 2.724563 2.042714 46 H 4.190414 4.641012 5.469143 2.621713 5.177856 47 H 3.426784 4.387983 6.572086 3.939375 5.960372 48 H 4.588130 3.471240 4.884484 3.366642 5.266199 6 7 8 9 10 6 N 0.000000 7 N 2.256770 0.000000 8 N 4.433957 6.420775 0.000000 9 N 9.133946 11.214073 7.628708 0.000000 10 C 1.317468 1.358366 5.725117 9.897198 0.000000 11 C 2.200882 1.319101 5.657921 11.296906 2.087219 12 C 2.438346 3.602784 3.363127 10.016464 3.475771 13 C 3.304047 4.414850 2.967699 10.001642 4.296222 14 C 4.613406 5.897735 2.477155 10.046690 5.730724 15 C 5.744025 6.933723 3.182867 10.378174 6.786394 16 C 4.721841 6.437331 1.300335 8.885878 5.991066 17 C 6.058823 8.065140 2.302606 7.750256 7.371645 18 C 5.251650 7.372951 1.381645 6.857652 6.553460 19 C 8.209426 10.348683 6.489114 1.157279 9.058680 20 C 5.622409 7.856531 2.467461 5.384137 6.840376 21 C 6.525279 8.773009 3.729328 4.826818 7.698588 22 C 7.238826 9.484170 4.874473 3.506223 8.302837 23 C 7.158278 9.364071 5.087183 2.591492 8.128879 24 C 6.342548 8.508119 4.254696 3.505049 7.316279 25 C 5.522070 7.715336 2.876475 4.826887 6.630965 26 C 4.032841 4.375848 4.427706 11.340271 4.664757 27 C 4.408042 4.484095 5.190190 11.519427 4.790550 28 C 5.490665 5.060496 6.536233 12.835287 5.638131 29 C 6.180357 5.518882 7.206363 13.917479 6.310831 30 C 5.919459 5.427127 6.682531 13.779163 6.215409 31 C 4.912634 4.874141 5.356700 12.555114 5.440371 32 H 2.098083 2.150681 6.345538 9.594686 1.080995 33 H 3.229838 2.145453 6.154611 12.245288 3.146288 34 H 3.237171 5.016645 1.926429 8.152400 4.373281 35 H 5.090121 6.133347 3.316517 10.937279 6.146855 36 H 6.933556 8.961266 3.344923 7.701958 8.231349 37 H 6.896243 9.097623 4.064875 5.631036 8.094380 38 H 8.066406 10.291270 5.830701 3.488514 9.098019 39 H 6.598676 8.651581 4.895050 3.486522 7.451524 40 H 5.117262 7.205486 2.532540 5.639583 6.203912 41 H 4.201891 4.550054 4.942100 10.722105 4.594946 42 H 7.126354 6.243573 8.279104 14.920054 7.134986 43 H 6.712233 6.096323 7.437810 14.684991 6.981681 44 H 3.263841 3.958364 4.075385 10.945420 4.120753 45 H 2.521381 4.182266 2.753376 9.189357 3.747302 46 H 5.640907 6.959375 3.009100 9.662473 6.666366 47 H 6.640347 7.922523 3.475873 10.556198 7.744977 48 H 6.094951 6.950569 4.189385 11.343095 6.996685 11 12 13 14 15 11 C 0.000000 12 C 2.526682 0.000000 13 C 3.385672 1.551653 0.000000 14 C 4.797243 2.544173 1.562979 0.000000 15 C 5.893455 3.918705 2.562502 1.535164 0.000000 16 C 5.460555 2.977055 2.526587 1.506855 2.481190 17 C 7.241149 4.811863 4.826828 3.916440 4.663107 18 C 6.681972 4.391512 4.276386 3.673285 4.351703 19 C 10.344537 8.947030 8.924768 8.921667 9.282227 20 C 7.383053 5.361608 5.286219 4.937869 5.491409 21 C 8.361978 6.395339 6.523394 6.143351 6.776688 22 C 9.231941 7.468875 7.587685 7.340885 7.895033 23 C 9.229414 7.657134 7.622070 7.540090 7.946564 24 C 8.351793 6.819763 6.597592 6.601358 6.890340 25 C 7.385809 5.628840 5.346222 5.241574 5.579001 26 C 3.309182 2.515323 1.525302 2.536955 2.998102 27 C 3.726973 3.582924 2.535989 3.621102 3.663746 28 C 4.386653 4.717904 3.805716 4.763887 4.653384 29 C 4.693580 5.075418 4.347967 5.118547 5.093034 30 C 4.363076 4.385542 3.843955 4.416907 4.634897 31 C 3.673457 3.103403 2.557063 3.122215 3.615042 32 H 3.130770 4.462389 5.222192 6.634414 7.637160 33 H 1.080398 2.862096 3.589909 4.873619 5.916384 34 H 4.382377 2.659629 1.930918 2.487395 3.085409 35 H 4.912794 2.737518 2.163406 1.091890 2.153769 36 H 8.166001 5.773718 5.886563 4.952187 5.659098 37 H 8.605879 6.547954 6.811819 6.305051 7.047798 38 H 10.065353 8.327273 8.546903 8.269739 8.871925 39 H 8.598579 7.275714 6.939464 7.078124 7.234413 40 H 6.842770 5.146628 4.634307 4.620534 4.809246 41 H 4.016719 3.828864 2.732867 3.865397 3.818274 42 H 5.523862 6.122271 5.430748 6.168550 6.056067 43 H 5.007943 5.061950 4.689410 5.088303 5.345416 44 H 2.725249 1.089798 2.184817 2.815374 4.226762 45 H 3.299293 1.089342 2.176724 2.735383 4.181760 46 H 6.070120 4.221605 2.782991 2.168981 1.091253 47 H 6.845862 4.710972 3.512201 2.171706 1.091943 48 H 5.880978 4.244649 2.834610 2.176273 1.091193 16 17 18 19 20 16 C 0.000000 17 C 2.431545 0.000000 18 C 2.228472 1.363571 0.000000 19 C 7.738325 6.606105 5.700390 0.000000 20 C 3.598288 2.533267 1.473606 4.226862 0.000000 21 C 4.717480 3.027612 2.500927 3.716824 1.398926 22 C 5.973082 4.402651 3.771852 2.452071 2.419015 23 C 6.320571 5.196814 4.266182 1.434216 2.792646 24 C 5.542455 4.933389 3.763159 2.452596 2.418771 25 C 4.160988 3.753630 2.487052 3.718071 1.398085 26 C 3.869575 6.255169 5.763178 10.292009 6.769079 27 C 4.877543 7.244540 6.563928 10.535951 7.380889 28 C 6.127153 8.531655 7.912554 11.872088 8.758299 29 C 6.575996 8.989540 8.555247 12.914896 9.551352 30 C 5.869876 8.218720 7.963391 12.725942 9.094075 31 C 4.530990 6.861314 6.612120 11.481502 7.765093 32 H 6.775688 7.971321 7.065251 8.850544 7.140709 33 H 5.740855 7.654736 7.230198 11.263077 8.080723 34 H 2.446557 4.196488 3.181437 7.097240 3.785226 35 H 2.120246 4.266139 4.331573 9.798706 5.702824 36 H 3.489612 1.079252 2.204790 6.597040 2.932430 37 H 4.819881 2.742568 2.723641 4.581926 2.157988 38 H 6.859013 5.066979 4.644451 2.672276 3.401582 39 H 6.184677 5.870457 4.631929 2.673259 3.401333 40 H 3.784233 4.021563 2.686477 4.590940 2.147697 41 H 4.900232 7.147461 6.293446 9.781703 6.924245 42 H 7.639245 10.054785 9.630840 13.933181 10.621278 43 H 6.510400 8.774423 8.659366 13.613631 9.864916 44 H 3.391686 5.167464 5.014316 9.859998 6.125167 45 H 2.567693 3.957685 3.546887 8.106048 4.478391 46 H 2.769280 4.791019 4.200459 8.603738 5.106087 47 H 2.684351 4.460935 4.391574 9.450837 5.588869 48 H 3.436438 5.696704 5.408009 10.262895 6.539602 21 22 23 24 25 21 C 0.000000 22 C 1.383639 0.000000 23 C 2.405773 1.398019 0.000000 24 C 2.783601 2.421176 1.397269 0.000000 25 C 2.409642 2.784128 2.406178 1.384567 0.000000 26 C 8.033453 9.072936 9.028773 7.927986 6.720825 27 C 8.705401 9.613031 9.370757 8.156579 7.073445 28 C 10.085485 10.994561 10.730035 9.495071 8.434850 29 C 10.840836 11.848794 11.710609 10.531185 9.390563 30 C 10.317100 11.423774 11.447544 10.363106 9.135053 31 C 8.963246 10.092565 10.175576 9.142235 7.883670 32 H 7.907839 8.343485 8.064742 7.306808 6.813930 33 H 9.086609 10.041880 10.097307 9.203004 8.156429 34 H 5.109184 5.999124 5.842167 4.728999 3.542225 35 H 6.796188 8.064883 8.394216 7.543555 6.171239 36 H 2.929488 4.246409 5.260200 5.270370 4.274368 37 H 1.083933 2.131977 3.383553 3.867320 3.396400 38 H 2.145186 1.083641 2.154496 3.402595 3.867744 39 H 3.867329 3.402737 2.153769 1.083736 2.146027 40 H 3.390262 3.866945 3.388514 2.140887 1.082837 41 H 8.267805 9.061254 8.687325 7.420161 6.437817 42 H 11.917636 12.914914 12.748453 11.548666 10.429422 43 H 11.040464 12.199181 12.306629 11.269015 10.008548 44 H 7.079544 8.231052 8.541214 7.772102 6.544018 45 H 5.409750 6.502966 6.797717 6.084977 4.903324 46 H 6.458681 7.449252 7.331027 6.178421 4.946207 47 H 6.782418 7.942084 8.099543 7.138702 5.824248 48 H 7.838874 8.944924 8.949263 7.843018 6.559174 26 27 28 29 30 26 C 0.000000 27 C 1.392506 0.000000 28 C 2.402329 1.383639 0.000000 29 C 2.822755 2.427100 1.382930 0.000000 30 C 2.441611 2.784390 2.377546 1.389116 0.000000 31 C 1.392668 2.374826 2.713759 2.389453 1.382152 32 H 5.635400 5.624716 6.446413 7.208378 7.217510 33 H 3.152833 3.663638 4.067768 4.066207 3.601377 34 H 3.200896 3.617209 4.999674 5.880802 5.636677 35 H 2.761923 4.037160 4.989057 5.045878 4.093581 36 H 7.309806 8.320214 9.602045 10.029886 9.215280 37 H 8.332534 9.144863 10.510538 11.151854 10.503983 38 H 10.048296 10.634134 12.017347 12.841453 12.369908 39 H 8.152296 8.197072 9.483292 10.612091 10.585314 40 H 5.906863 6.142803 7.482343 8.487975 8.325023 41 H 2.145660 1.081266 2.143973 3.400188 3.865531 42 H 3.905584 3.401325 2.143834 1.083089 2.163259 43 H 3.407088 3.867124 3.375667 2.163623 1.083346 44 H 2.737006 3.983879 4.915378 4.970225 4.035659 45 H 3.460692 4.488736 5.707820 6.128071 5.421711 46 H 3.318566 3.648864 4.728070 5.433562 5.217002 47 H 4.008431 4.725700 5.635953 5.959107 5.406693 48 H 2.672537 3.196652 3.929714 4.238451 3.851568 31 32 33 34 35 31 C 0.000000 32 H 6.478861 0.000000 33 H 3.107605 4.160679 0.000000 34 H 4.435239 5.004139 4.961942 0.000000 35 H 2.826903 7.124920 4.785429 3.488111 0.000000 36 H 7.860639 8.781869 8.584735 5.236901 5.210522 37 H 9.128398 8.370874 9.264442 5.637144 6.804816 38 H 11.023355 9.096190 10.878607 7.021401 8.930910 39 H 9.440045 7.352152 9.475390 5.014041 8.082878 40 H 7.132071 6.454244 7.574817 2.759015 5.633628 41 H 3.363442 5.286284 4.222229 3.182014 4.521283 42 H 3.383893 7.988636 4.830741 6.933489 6.052250 43 H 2.132384 8.004196 4.106636 6.554745 4.561888 44 H 2.796535 5.157733 2.686339 3.642956 2.563403 45 H 4.097254 4.597362 3.788380 2.556746 3.024956 46 H 4.241339 7.410398 6.246368 2.662342 3.060194 47 H 4.429725 8.592329 6.838039 3.890555 2.515673 48 H 3.069996 7.891144 5.743555 3.762342 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.317829 0.000000 38 H 4.709272 2.456622 0.000000 39 H 6.281735 4.951019 4.296993 0.000000 40 H 4.743273 4.291605 4.950570 2.470745 0.000000 41 H 8.223436 8.818601 10.104755 7.357942 5.461040 42 H 11.091096 12.234124 13.912730 11.588671 9.506633 43 H 9.722080 11.143418 13.113352 11.544158 9.241075 44 H 6.064073 7.090719 9.035359 8.286102 6.107138 45 H 4.866953 5.513063 7.319243 6.654512 4.595967 46 H 5.798086 6.887806 8.473090 6.406546 4.068049 47 H 5.347105 6.961593 8.869935 7.559570 5.168039 48 H 6.689232 8.111034 9.931883 8.111930 5.724996 41 42 43 44 45 41 H 0.000000 42 H 4.282494 0.000000 43 H 4.948370 2.524711 0.000000 44 H 4.474694 5.969107 4.509636 0.000000 45 H 4.571875 7.185739 6.067208 1.770728 0.000000 46 H 3.491417 6.387493 6.050264 4.763791 4.410297 47 H 4.895341 6.872585 5.984755 4.912176 4.826964 48 H 3.560496 5.133724 4.545755 4.418524 4.743606 46 47 48 46 H 0.000000 47 H 1.773381 0.000000 48 H 1.772226 1.768298 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300677 0.0725001 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6265947730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.007756 0.001733 -0.001765 Rot= 1.000000 -0.000037 -0.000066 0.000185 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2409 2231. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636682 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000093364 0.000102408 0.000096062 2 9 -0.000009723 0.000032328 -0.000005583 3 9 -0.000037495 0.000015802 0.000027319 4 8 -0.000025821 0.000018280 0.000013079 5 7 -0.000001609 -0.000140575 -0.000025625 6 7 -0.000004670 0.000074586 -0.000105439 7 7 -0.000039256 -0.000045376 0.000034852 8 7 0.000124171 -0.000002487 0.000010712 9 7 -0.000012685 0.000038927 0.000138652 10 6 0.000157402 0.000010721 0.000079527 11 6 -0.000033153 0.000103534 -0.000025715 12 6 -0.000031187 0.000148203 0.000056912 13 6 0.000119847 -0.000094230 0.000088101 14 6 -0.000067978 -0.000052355 0.000002771 15 6 0.000010037 0.000002051 -0.000026728 16 6 -0.000156502 -0.000064143 -0.000035116 17 6 -0.000044750 -0.000110713 0.000026583 18 6 -0.000049659 0.000108712 -0.000024351 19 6 0.000027753 -0.000080566 -0.000305157 20 6 -0.000049744 0.000025923 0.000009468 21 6 -0.000027814 -0.000003112 0.000119391 22 6 -0.000112399 0.000055400 0.000026736 23 6 -0.000015928 0.000039592 0.000113069 24 6 0.000051559 -0.000007624 -0.000079976 25 6 0.000115976 -0.000052531 -0.000024539 26 6 0.000048276 0.000042238 0.000005518 27 6 -0.000018594 0.000006382 0.000010141 28 6 0.000085266 -0.000038247 -0.000089067 29 6 -0.000053214 0.000033032 0.000055565 30 6 -0.000011809 0.000012821 -0.000004023 31 6 0.000014808 -0.000044593 -0.000082508 32 1 0.000009357 -0.000004431 0.000011487 33 1 -0.000003994 -0.000034123 0.000007471 34 1 -0.000043781 0.000013986 -0.000068570 35 1 0.000016255 -0.000075472 0.000009434 36 1 -0.000015373 -0.000019470 0.000004205 37 1 0.000009077 -0.000012812 0.000011529 38 1 -0.000030553 0.000010951 0.000007322 39 1 0.000014746 -0.000005152 -0.000030173 40 1 0.000017642 -0.000011319 0.000005390 41 1 -0.000009705 -0.000004779 0.000007116 42 1 0.000004412 -0.000000099 -0.000009226 43 1 0.000004318 0.000000283 -0.000002100 44 1 0.000002905 -0.000053602 0.000028149 45 1 -0.000042715 0.000022566 -0.000033054 46 1 -0.000000830 0.000006596 0.000008357 47 1 0.000026409 0.000028944 -0.000005027 48 1 -0.000002639 0.000003545 -0.000032937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305157 RMS 0.000060197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271179 RMS 0.000039599 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.22D-05 DEPred=-1.32D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 3.1970D-01 9.8471D-02 Trust test= 9.26D-01 RLast= 3.28D-02 DXMaxT set to 1.90D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00302 0.00505 0.00749 0.00832 Eigenvalues --- 0.01085 0.01115 0.01283 0.01493 0.01601 Eigenvalues --- 0.01658 0.01786 0.01811 0.01988 0.02055 Eigenvalues --- 0.02126 0.02131 0.02177 0.02183 0.02211 Eigenvalues --- 0.02213 0.02214 0.02227 0.02238 0.02242 Eigenvalues --- 0.02245 0.02262 0.02263 0.02274 0.02282 Eigenvalues --- 0.02297 0.02302 0.02388 0.02458 0.02499 Eigenvalues --- 0.02557 0.02860 0.03446 0.04429 0.04691 Eigenvalues --- 0.05098 0.05403 0.05490 0.05586 0.05612 Eigenvalues --- 0.05879 0.06868 0.08025 0.09575 0.12723 Eigenvalues --- 0.15688 0.15924 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16060 0.16325 0.17578 Eigenvalues --- 0.18577 0.18993 0.20780 0.21947 0.22015 Eigenvalues --- 0.22368 0.22874 0.23029 0.23547 0.23661 Eigenvalues --- 0.23785 0.24098 0.24557 0.24901 0.24992 Eigenvalues --- 0.24999 0.24999 0.25147 0.25174 0.25281 Eigenvalues --- 0.26414 0.27746 0.28972 0.29477 0.29964 Eigenvalues --- 0.30613 0.31972 0.33006 0.34564 0.34644 Eigenvalues --- 0.34699 0.34713 0.34935 0.35009 0.35311 Eigenvalues --- 0.35466 0.35531 0.35536 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35921 0.36032 0.36128 Eigenvalues --- 0.38260 0.39727 0.40367 0.42173 0.42793 Eigenvalues --- 0.43407 0.43453 0.43974 0.46064 0.46697 Eigenvalues --- 0.46948 0.47083 0.47205 0.47297 0.47438 Eigenvalues --- 0.48209 0.48541 0.48613 0.50424 0.52211 Eigenvalues --- 0.52548 0.53263 0.54066 0.55966 0.60047 Eigenvalues --- 0.63958 0.65024 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.50428559D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21213 -0.23526 0.16361 -0.04721 -0.03124 RFO-DIIS coefs: -0.05319 -0.00885 Iteration 1 RMS(Cart)= 0.00454259 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27880 0.00001 -0.00023 0.00003 -0.00020 3.27861 R2 3.24773 -0.00002 0.00002 0.00003 0.00005 3.24778 R3 2.56476 0.00001 -0.00002 0.00015 0.00014 2.56489 R4 2.54337 -0.00005 0.00010 -0.00033 -0.00023 2.54315 R5 2.65859 -0.00009 0.00007 -0.00049 -0.00042 2.65817 R6 1.84621 -0.00006 0.00019 -0.00025 -0.00007 1.84614 R7 2.55579 0.00002 -0.00008 0.00010 0.00002 2.55581 R8 2.53941 0.00003 -0.00003 0.00011 0.00007 2.53948 R9 2.73761 0.00005 0.00002 -0.00026 -0.00023 2.73738 R10 2.48965 0.00002 0.00003 0.00005 0.00008 2.48973 R11 2.56694 0.00002 -0.00003 -0.00005 -0.00008 2.56686 R12 2.49274 0.00005 -0.00001 -0.00001 -0.00002 2.49272 R13 2.45728 0.00006 0.00010 0.00001 0.00010 2.45738 R14 2.61093 0.00003 -0.00001 -0.00002 -0.00003 2.61090 R15 2.18694 0.00006 -0.00001 -0.00003 -0.00004 2.18690 R16 2.04278 0.00001 -0.00002 0.00006 0.00004 2.04282 R17 2.04166 -0.00001 0.00001 0.00002 0.00003 2.04168 R18 2.93220 0.00008 -0.00008 0.00009 0.00001 2.93221 R19 2.05942 -0.00004 0.00006 -0.00004 0.00002 2.05944 R20 2.05856 -0.00003 0.00001 0.00003 0.00004 2.05860 R21 2.95360 0.00010 0.00022 -0.00004 0.00019 2.95379 R22 2.88240 0.00010 -0.00014 0.00036 0.00022 2.88262 R23 2.90104 0.00000 0.00003 -0.00002 0.00001 2.90105 R24 2.84754 0.00007 0.00014 0.00004 0.00018 2.84773 R25 2.06337 -0.00006 -0.00002 -0.00001 -0.00003 2.06335 R26 2.06217 -0.00000 0.00001 -0.00001 -0.00001 2.06216 R27 2.06347 -0.00004 0.00002 -0.00006 -0.00003 2.06344 R28 2.06206 0.00003 -0.00002 0.00008 0.00006 2.06212 R29 2.57678 -0.00001 -0.00002 0.00002 -0.00001 2.57677 R30 2.03949 0.00002 -0.00001 0.00003 0.00002 2.03951 R31 2.78471 -0.00001 0.00001 -0.00007 -0.00006 2.78465 R32 2.71028 -0.00008 0.00005 -0.00005 -0.00001 2.71027 R33 2.64359 0.00008 -0.00003 0.00006 0.00003 2.64361 R34 2.64200 0.00013 -0.00006 0.00012 0.00006 2.64206 R35 2.61470 -0.00007 0.00003 -0.00014 -0.00011 2.61458 R36 2.04834 -0.00001 0.00000 0.00003 0.00003 2.04837 R37 2.64187 0.00013 -0.00006 0.00017 0.00011 2.64199 R38 2.04779 0.00001 -0.00001 0.00005 0.00004 2.04783 R39 2.64046 0.00006 -0.00003 0.00004 0.00001 2.64046 R40 2.61645 -0.00008 0.00004 -0.00013 -0.00010 2.61636 R41 2.04796 0.00003 -0.00001 0.00007 0.00006 2.04802 R42 2.04626 -0.00000 0.00000 0.00001 0.00001 2.04628 R43 2.63145 0.00001 -0.00004 0.00000 -0.00004 2.63141 R44 2.63176 0.00005 0.00002 0.00007 0.00009 2.63185 R45 2.61470 0.00004 -0.00002 0.00014 0.00011 2.61481 R46 2.04330 -0.00000 0.00001 -0.00003 -0.00002 2.04328 R47 2.61336 0.00003 -0.00004 0.00004 -0.00001 2.61335 R48 2.62505 -0.00003 0.00005 -0.00003 0.00002 2.62506 R49 2.04674 0.00001 -0.00001 0.00001 -0.00000 2.04674 R50 2.61189 -0.00002 -0.00001 -0.00008 -0.00009 2.61180 R51 2.04723 -0.00000 0.00000 0.00001 0.00002 2.04724 A1 1.56212 0.00006 0.00009 0.00015 0.00024 1.56237 A2 1.86407 -0.00008 0.00006 -0.00037 -0.00031 1.86376 A3 1.90985 -0.00006 0.00015 -0.00044 -0.00030 1.90955 A4 2.11169 0.00006 0.00019 0.00046 0.00065 2.11234 A5 2.26124 0.00000 -0.00032 0.00001 -0.00031 2.26093 A6 1.79097 0.00011 -0.00025 0.00079 0.00054 1.79151 A7 1.78772 0.00007 -0.00020 0.00066 0.00046 1.78819 A8 1.96085 -0.00004 0.00016 -0.00011 0.00005 1.96090 A9 2.00697 -0.00011 0.00027 -0.00089 -0.00062 2.00635 A10 2.12446 0.00005 -0.00016 0.00043 0.00027 2.12473 A11 2.15173 0.00006 -0.00011 0.00046 0.00035 2.15208 A12 1.92927 -0.00001 0.00003 -0.00012 -0.00009 1.92918 A13 2.14593 -0.00002 0.00009 -0.00011 -0.00002 2.14590 A14 2.20795 0.00003 -0.00012 0.00024 0.00012 2.20807 A15 1.96765 -0.00005 0.00019 -0.00032 -0.00013 1.96752 A16 1.89829 0.00004 -0.00033 0.00023 -0.00010 1.89819 A17 1.85578 0.00003 0.00006 0.00042 0.00048 1.85626 A18 1.92662 0.00001 -0.00002 -0.00027 -0.00029 1.92632 A19 1.91597 0.00000 -0.00000 0.00013 0.00013 1.91610 A20 1.89714 -0.00003 0.00010 -0.00016 -0.00006 1.89707 A21 1.91555 0.00001 0.00008 0.00015 0.00022 1.91578 A22 1.92487 -0.00004 0.00060 -0.00060 -0.00000 1.92487 A23 1.86935 -0.00000 -0.00037 0.00017 -0.00020 1.86915 A24 1.91183 0.00003 0.00005 0.00018 0.00023 1.91206 A25 1.91396 -0.00002 -0.00023 0.00003 -0.00020 1.91376 A26 1.92789 0.00002 -0.00014 0.00008 -0.00005 1.92784 A27 1.94783 -0.00007 0.00014 -0.00045 -0.00031 1.94752 A28 1.93324 -0.00002 0.00082 -0.00046 0.00036 1.93361 A29 1.88202 0.00005 -0.00037 0.00027 -0.00010 1.88192 A30 1.90761 0.00008 -0.00015 0.00017 0.00002 1.90763 A31 1.90188 -0.00001 -0.00019 0.00011 -0.00008 1.90179 A32 1.88999 -0.00003 -0.00028 0.00040 0.00012 1.89011 A33 1.92335 -0.00001 0.00001 -0.00031 -0.00030 1.92305 A34 1.92640 -0.00001 0.00002 0.00008 0.00009 1.92650 A35 1.93351 0.00001 0.00002 0.00014 0.00017 1.93367 A36 1.89612 0.00001 -0.00004 0.00007 0.00003 1.89615 A37 1.89527 0.00000 -0.00002 -0.00007 -0.00009 1.89518 A38 1.88824 -0.00000 0.00001 0.00009 0.00010 1.88834 A39 1.98326 -0.00004 -0.00013 -0.00005 -0.00018 1.98308 A40 2.14039 0.00009 0.00010 0.00057 0.00067 2.14105 A41 2.15912 -0.00005 0.00000 -0.00045 -0.00045 2.15867 A42 1.92846 -0.00006 0.00001 -0.00027 -0.00026 1.92819 A43 2.10968 0.00003 -0.00006 0.00018 0.00012 2.10981 A44 2.24481 0.00003 0.00005 0.00011 0.00016 2.24498 A45 1.99001 0.00007 -0.00013 0.00027 0.00014 1.99015 A46 2.08645 -0.00005 0.00008 -0.00021 -0.00013 2.08632 A47 2.20666 -0.00003 0.00005 -0.00007 -0.00002 2.20664 A48 2.11260 -0.00001 -0.00002 0.00002 -0.00000 2.11260 A49 2.09413 -0.00004 0.00006 -0.00014 -0.00008 2.09405 A50 2.07646 0.00005 -0.00004 0.00012 0.00008 2.07654 A51 2.10774 -0.00004 0.00003 -0.00010 -0.00007 2.10767 A52 2.09770 0.00004 -0.00003 0.00007 0.00004 2.09774 A53 2.07761 0.00000 -0.00000 0.00003 0.00003 2.07764 A54 2.08977 -0.00003 0.00002 0.00001 0.00003 2.08980 A55 2.09969 -0.00002 0.00002 -0.00002 -0.00000 2.09968 A56 2.09370 0.00004 -0.00003 0.00001 -0.00002 2.09367 A57 2.09329 0.00002 0.00000 0.00013 0.00013 2.09342 A58 2.09494 -0.00010 0.00005 -0.00017 -0.00012 2.09482 A59 2.09495 0.00007 -0.00005 0.00004 -0.00001 2.09494 A60 2.09013 -0.00005 0.00004 -0.00002 0.00002 2.09015 A61 2.09348 0.00005 -0.00004 0.00001 -0.00003 2.09346 A62 2.09957 0.00000 -0.00000 0.00001 0.00001 2.09957 A63 2.10728 -0.00000 0.00000 -0.00005 -0.00005 2.10723 A64 2.08357 0.00002 0.00003 0.00003 0.00006 2.08363 A65 2.09231 -0.00002 -0.00003 0.00002 -0.00001 2.09230 A66 2.10575 -0.00002 -0.00012 0.00007 -0.00005 2.10570 A67 2.13518 0.00006 0.00006 0.00002 0.00008 2.13526 A68 2.04214 -0.00004 0.00005 -0.00008 -0.00003 2.04211 A69 2.09168 0.00002 -0.00004 0.00007 0.00003 2.09171 A70 2.09056 -0.00002 0.00002 -0.00021 -0.00020 2.09036 A71 2.10095 0.00000 0.00003 0.00014 0.00017 2.10112 A72 2.06833 0.00001 -0.00005 0.00014 0.00009 2.06843 A73 2.07446 0.00001 -0.00002 -0.00000 -0.00002 2.07443 A74 2.14040 -0.00003 0.00006 -0.00014 -0.00007 2.14033 A75 2.06150 0.00002 -0.00004 0.00011 0.00006 2.06157 A76 2.09926 -0.00002 0.00007 -0.00018 -0.00011 2.09915 A77 2.12242 -0.00001 -0.00002 0.00007 0.00005 2.12247 A78 2.07928 -0.00001 0.00002 -0.00005 -0.00003 2.07926 A79 2.12267 -0.00000 -0.00002 0.00009 0.00007 2.12274 A80 2.08123 0.00001 -0.00000 -0.00004 -0.00004 2.08119 A81 2.07817 0.00001 0.00002 0.00002 0.00003 2.07820 A82 2.05365 -0.00005 0.00003 -0.00010 -0.00007 2.05358 A83 2.15137 0.00003 -0.00005 0.00008 0.00003 2.15140 A84 3.14420 -0.00027 0.00216 -0.01231 -0.01016 3.13404 A85 3.14345 -0.00008 -0.00001 -0.00314 -0.00315 3.14030 D1 0.00159 -0.00007 0.00050 -0.00218 -0.00168 -0.00009 D2 3.11301 -0.00003 -0.00059 0.00033 -0.00026 3.11275 D3 0.00551 0.00007 -0.00034 0.00213 0.00179 0.00729 D4 -3.11502 0.00003 -0.00018 0.00108 0.00090 -3.11412 D5 1.26045 0.00004 0.00197 -0.00022 0.00175 1.26220 D6 -0.84742 0.00001 0.00148 -0.00015 0.00133 -0.84609 D7 -2.94607 0.00002 0.00152 -0.00001 0.00152 -2.94455 D8 0.00157 -0.00000 -0.00014 -0.00020 -0.00034 0.00123 D9 3.11516 0.00001 0.00049 0.00082 0.00131 3.11647 D10 -0.00233 0.00000 0.00006 0.00024 0.00030 -0.00203 D11 -3.13467 -0.00000 0.00002 -0.00061 -0.00059 -3.13526 D12 -3.11278 -0.00002 -0.00066 -0.00090 -0.00156 -3.11434 D13 0.03806 -0.00002 -0.00070 -0.00175 -0.00244 0.03561 D14 -1.56797 0.00001 0.00048 0.00048 0.00096 -1.56701 D15 2.57245 0.00001 0.00061 0.00088 0.00149 2.57394 D16 0.53228 0.00001 0.00063 0.00073 0.00136 0.53364 D17 1.53937 0.00003 0.00127 0.00172 0.00299 1.54235 D18 -0.60340 0.00002 0.00140 0.00211 0.00352 -0.59988 D19 -2.64357 0.00002 0.00142 0.00197 0.00339 -2.64018 D20 -0.00037 0.00000 0.00019 0.00010 0.00029 -0.00008 D21 3.13420 -0.00000 0.00005 -0.00002 0.00003 3.13423 D22 -0.00097 -0.00000 -0.00015 0.00003 -0.00012 -0.00109 D23 -3.13541 0.00000 -0.00002 0.00016 0.00014 -3.13527 D24 0.00194 0.00000 0.00005 -0.00016 -0.00011 0.00183 D25 3.13388 0.00000 0.00009 0.00072 0.00081 3.13469 D26 -0.00822 0.00004 -0.00052 0.00160 0.00108 -0.00714 D27 -3.11927 0.00000 0.00059 -0.00097 -0.00038 -3.11964 D28 0.01276 0.00001 0.00025 0.00010 0.00035 0.01311 D29 -3.14065 -0.00001 0.00024 -0.00059 -0.00034 -3.14099 D30 0.91991 0.00000 0.00030 0.00201 0.00231 0.92222 D31 3.03563 -0.00002 0.00112 0.00147 0.00259 3.03823 D32 -1.12909 0.00001 0.00084 0.00170 0.00254 -1.12655 D33 3.04675 0.00002 -0.00001 0.00189 0.00188 3.04863 D34 -1.12071 0.00000 0.00082 0.00135 0.00216 -1.11854 D35 0.99775 0.00003 0.00054 0.00158 0.00212 0.99987 D36 -1.14543 -0.00001 0.00010 0.00160 0.00170 -1.14372 D37 0.97030 -0.00003 0.00092 0.00106 0.00198 0.97228 D38 3.08876 0.00000 0.00064 0.00129 0.00194 3.09069 D39 -1.05421 -0.00001 0.00128 0.00003 0.00131 -1.05291 D40 1.07553 0.00003 0.00176 -0.00039 0.00137 1.07690 D41 3.14075 0.00002 0.00166 -0.00001 0.00166 -3.14078 D42 3.11888 -0.00002 0.00077 0.00012 0.00088 3.11977 D43 -1.03456 0.00002 0.00125 -0.00030 0.00095 -1.03361 D44 1.03066 0.00001 0.00116 0.00008 0.00124 1.03190 D45 1.00884 -0.00003 0.00111 -0.00009 0.00102 1.00986 D46 3.13859 0.00002 0.00159 -0.00050 0.00108 3.13968 D47 -1.07938 0.00000 0.00149 -0.00012 0.00137 -1.07801 D48 -0.01141 -0.00001 0.00321 -0.00086 0.00235 -0.00906 D49 -3.13618 -0.00002 0.00378 -0.00152 0.00226 -3.13392 D50 2.06629 -0.00000 0.00296 -0.00057 0.00239 2.06867 D51 -1.05849 -0.00001 0.00352 -0.00122 0.00230 -1.05619 D52 -2.10813 0.00003 0.00279 -0.00028 0.00251 -2.10562 D53 1.05028 0.00002 0.00335 -0.00093 0.00242 1.05270 D54 1.00217 -0.00000 0.00033 -0.00055 -0.00022 1.00196 D55 3.09650 -0.00001 0.00031 -0.00061 -0.00031 3.09619 D56 -1.09566 -0.00001 0.00034 -0.00035 -0.00002 -1.09567 D57 -1.14228 0.00001 -0.00070 0.00022 -0.00048 -1.14276 D58 0.95204 0.00001 -0.00073 0.00015 -0.00057 0.95147 D59 3.04308 0.00001 -0.00069 0.00041 -0.00028 3.04280 D60 3.07863 0.00000 -0.00016 -0.00042 -0.00058 3.07804 D61 -1.11024 0.00000 -0.00019 -0.00049 -0.00067 -1.11091 D62 0.98080 0.00000 -0.00015 -0.00023 -0.00038 0.98042 D63 2.39223 -0.00000 -0.00104 -0.00362 -0.00466 2.38757 D64 -0.78259 0.00004 -0.00225 -0.00084 -0.00309 -0.78568 D65 -1.73784 -0.00005 -0.00042 -0.00438 -0.00479 -1.74263 D66 1.37053 -0.00001 -0.00162 -0.00160 -0.00322 1.36730 D67 0.33186 -0.00004 -0.00090 -0.00392 -0.00482 0.32705 D68 -2.84296 0.00001 -0.00210 -0.00114 -0.00325 -2.84621 D69 -0.01130 -0.00006 0.00014 -0.00173 -0.00160 -0.01290 D70 -3.14012 -0.00004 0.00014 -0.00099 -0.00085 -3.14097 D71 3.10716 -0.00001 -0.00004 -0.00058 -0.00063 3.10653 D72 -0.02166 0.00001 -0.00004 0.00017 0.00012 -0.02154 D73 2.84251 0.00002 0.00002 0.00094 0.00096 2.84347 D74 -0.30104 0.00002 0.00003 0.00088 0.00091 -0.30013 D75 -0.31250 -0.00000 0.00002 0.00016 0.00018 -0.31232 D76 2.82714 -0.00000 0.00002 0.00010 0.00012 2.82727 D77 3.12911 -0.00000 0.00006 -0.00016 -0.00010 3.12902 D78 -0.03047 0.00000 0.00003 -0.00015 -0.00012 -0.03059 D79 -0.01055 -0.00000 0.00006 -0.00010 -0.00004 -0.01059 D80 3.11306 0.00000 0.00003 -0.00010 -0.00007 3.11299 D81 -3.13227 0.00000 -0.00005 0.00013 0.00007 -3.13219 D82 0.00172 -0.00000 -0.00007 0.00018 0.00011 0.00184 D83 0.00741 -0.00000 -0.00005 0.00007 0.00002 0.00743 D84 3.14140 -0.00000 -0.00006 0.00012 0.00006 3.14146 D85 0.00655 -0.00000 -0.00003 0.00000 -0.00002 0.00652 D86 3.13896 0.00000 -0.00003 0.00009 0.00006 3.13903 D87 -3.11727 -0.00000 0.00000 0.00000 0.00000 -3.11726 D88 0.01515 -0.00000 -0.00000 0.00009 0.00009 0.01524 D89 3.13879 0.00001 -0.00003 0.00030 0.00027 3.13906 D90 0.00069 0.00000 -0.00002 0.00012 0.00011 0.00080 D91 0.00634 0.00000 -0.00002 0.00021 0.00018 0.00652 D92 -3.13175 -0.00000 -0.00001 0.00003 0.00002 -3.13174 D93 3.14131 -0.00001 0.00004 -0.00033 -0.00029 3.14102 D94 0.00287 -0.00000 0.00002 -0.00025 -0.00022 0.00265 D95 -0.00378 -0.00000 0.00002 -0.00015 -0.00013 -0.00390 D96 3.14096 0.00000 0.00001 -0.00007 -0.00006 3.14090 D97 -0.00034 0.00000 0.00001 0.00005 0.00006 -0.00028 D98 -3.13429 0.00000 0.00002 0.00000 0.00002 -3.13427 D99 3.13810 -0.00000 0.00002 -0.00003 -0.00001 3.13809 D100 0.00415 -0.00000 0.00003 -0.00008 -0.00005 0.00410 D101 -3.12587 -0.00000 0.00013 -0.00036 -0.00022 -3.12610 D102 0.01490 -0.00000 0.00030 -0.00056 -0.00025 0.01465 D103 -0.00022 0.00001 -0.00040 0.00026 -0.00014 -0.00037 D104 3.14055 0.00001 -0.00023 0.00006 -0.00017 3.14038 D105 -0.01310 0.00002 0.00031 0.00019 0.00050 -0.01260 D106 3.12587 -0.00000 -0.00013 0.00024 0.00011 3.12598 D107 -3.13846 0.00001 0.00085 -0.00044 0.00042 -3.13804 D108 0.00051 -0.00001 0.00042 -0.00040 0.00002 0.00053 D109 3.14123 -0.00000 0.00015 -0.00010 0.00005 3.14128 D110 -0.00018 0.00000 0.00013 0.00010 0.00022 0.00005 D111 0.00046 -0.00001 -0.00003 0.00011 0.00008 0.00054 D112 -3.14094 0.00000 -0.00005 0.00030 0.00025 -3.14069 D113 -3.14110 -0.00000 0.00014 -0.00015 -0.00000 -3.14110 D114 0.00018 0.00000 -0.00004 0.00010 0.00006 0.00024 D115 0.00030 -0.00001 0.00017 -0.00034 -0.00018 0.00013 D116 3.14158 -0.00000 -0.00002 -0.00009 -0.00011 3.14147 D117 -0.00003 0.00000 -0.00016 0.00021 0.00005 0.00003 D118 -3.14106 0.00000 -0.00029 0.00030 0.00001 -3.14104 D119 -3.14129 -0.00000 0.00002 -0.00004 -0.00002 -3.14131 D120 0.00086 -0.00000 -0.00011 0.00005 -0.00006 0.00080 D121 3.13861 -0.00001 -0.00057 0.00020 -0.00037 3.13825 D122 -0.00039 0.00001 -0.00014 0.00016 0.00002 -0.00037 D123 -0.00353 -0.00001 -0.00044 0.00011 -0.00033 -0.00386 D124 3.14065 0.00001 -0.00001 0.00007 0.00006 3.14071 Item Value Threshold Converged? Maximum Force 0.000271 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.020717 0.000006 NO RMS Displacement 0.004542 0.000004 NO Predicted change in Energy=-2.735943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977635 7.922892 6.671049 2 9 0 -1.991377 10.821939 2.824622 3 9 0 2.360272 9.380102 -0.060554 4 8 0 1.085778 8.420365 4.464573 5 7 0 1.126558 11.195439 5.089840 6 7 0 2.138121 10.919488 5.944115 7 7 0 2.710088 12.612513 4.566617 8 7 0 -0.490911 7.381823 6.490419 9 7 0 3.763657 4.258176 12.000287 10 6 0 3.059812 11.792332 5.591328 11 6 0 1.489162 12.204116 4.279299 12 6 0 -0.101718 10.427935 5.114213 13 6 0 -0.054942 9.191751 4.177573 14 6 0 -1.349659 8.338086 4.372963 15 6 0 -1.366138 7.116288 3.443617 16 6 0 -1.476426 7.878265 5.802438 17 6 0 -2.193914 7.225614 8.032426 18 6 0 -0.873907 7.012103 7.765379 19 6 0 2.984900 4.723157 11.281557 20 6 0 0.121575 6.430269 8.682934 21 6 0 -0.114677 6.371469 10.060527 22 6 0 0.817698 5.810487 10.915083 23 6 0 2.013932 5.302816 10.399410 24 6 0 2.265112 5.363694 9.026249 25 6 0 1.323634 5.923835 8.179641 26 6 0 0.067272 9.650808 2.728010 27 6 0 1.175241 9.296930 1.962384 28 6 0 1.277958 9.737789 0.654824 29 6 0 0.314566 10.529570 0.056956 30 6 0 -0.795933 10.890174 0.809566 31 6 0 -0.895983 10.448632 2.115417 32 1 0 4.015498 11.844623 6.093847 33 1 0 0.840476 12.605359 3.514118 34 1 0 0.920881 7.980792 5.321306 35 1 0 -2.206917 8.972858 4.139800 36 1 0 -2.744596 6.998265 8.932352 37 1 0 -1.028183 6.782200 10.474954 38 1 0 0.628078 5.770955 11.981295 39 1 0 3.193149 4.970320 8.628065 40 1 0 1.513273 5.965880 7.114361 41 1 0 1.950944 8.679532 2.393915 42 1 0 0.433954 10.853241 -0.969719 43 1 0 -1.584839 11.508093 0.397912 44 1 0 -0.928977 11.081644 4.838556 45 1 0 -0.240891 10.104423 6.145078 46 1 0 -0.481917 6.500372 3.615737 47 1 0 -2.255229 6.509930 3.628412 48 1 0 -1.376178 7.425662 2.397214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916521 0.000000 3 F 8.713850 5.416639 0.000000 4 O 4.650520 4.233897 4.798146 0.000000 5 N 5.482170 3.871981 5.598576 2.844936 0.000000 6 N 5.973188 5.176244 6.202831 3.089027 1.352476 7 N 7.666249 5.323953 5.655224 4.496989 2.188476 8 N 2.551309 5.246319 7.418734 2.769218 4.372813 9 N 9.342160 12.664764 13.178297 9.015644 10.140719 10 C 7.251837 5.840449 6.184818 4.066516 2.084524 11 C 6.633372 4.017543 5.250543 3.809701 1.343834 12 C 4.119451 2.994709 5.825596 2.421264 1.448557 13 C 4.045931 2.870152 4.881644 1.406644 2.498588 14 C 2.846733 2.996446 5.874135 2.438547 3.848380 15 C 3.696464 3.808665 5.593764 2.958861 5.055992 16 C 1.734965 4.218741 7.165922 2.940857 4.276326 17 C 1.718651 6.332124 9.533035 4.991330 5.953474 18 C 2.540229 6.338349 8.792756 4.088873 5.353566 19 C 8.188218 11.553278 12.276839 7.984189 9.147744 20 C 3.985061 7.620443 9.495361 4.762850 6.052038 21 C 4.700213 8.699828 10.844977 6.078961 7.036979 22 C 6.072778 9.922757 11.644153 6.963649 7.938926 23 C 6.758788 10.192185 11.231877 6.767782 7.981351 24 C 6.291491 9.293564 9.935320 5.616311 7.127473 25 C 4.977248 7.978531 8.995622 4.482295 6.113552 26 C 5.273016 2.370426 3.620389 2.359448 3.014335 27 C 6.426965 3.618919 2.345953 2.652795 3.658919 28 C 7.589392 4.070866 1.345775 4.035681 4.670871 29 C 7.834512 3.614253 2.349467 4.946777 5.141268 30 C 6.922541 2.343970 3.605420 4.795818 4.702117 31 C 5.609494 1.357283 4.059532 3.682361 3.673635 32 H 8.038473 6.914931 6.833029 4.792008 3.126570 33 H 6.816868 3.416926 5.048796 4.298572 2.133687 34 H 4.125965 4.773552 5.744069 0.976937 3.229525 35 H 2.846692 2.279309 6.218363 3.354484 4.117584 36 H 2.454126 7.245149 10.611559 6.054352 6.882368 37 H 4.423939 8.704873 11.367834 6.578533 7.288280 38 H 6.769839 10.780476 12.689861 7.983105 8.784398 39 H 7.115207 9.736566 9.779160 5.803317 7.452647 40 H 4.918809 7.366529 7.990853 3.637118 5.621078 41 H 6.569420 4.507473 2.585104 2.259050 3.778546 42 H 8.866071 4.503358 2.589869 5.989599 6.108606 43 H 7.358383 2.554408 4.505822 5.762291 5.428040 44 H 4.187212 2.291740 6.141310 3.358796 2.073962 45 H 3.539137 3.821578 6.767611 2.724004 2.042978 46 H 4.193697 4.645457 5.466809 2.620030 5.177241 47 H 3.431614 4.394214 6.568805 3.938432 5.960390 48 H 4.591031 3.477909 4.880729 3.365209 5.265467 6 7 8 9 10 6 N 0.000000 7 N 2.256320 0.000000 8 N 4.441321 6.427093 0.000000 9 N 9.148370 11.232293 7.630018 0.000000 10 C 1.317509 1.358321 5.733113 9.916333 0.000000 11 C 2.200688 1.319091 5.662530 11.310392 2.087565 12 C 2.438696 3.602568 3.365147 10.021231 3.476276 13 C 3.303827 4.415695 2.969034 10.005834 4.296909 14 C 4.614841 5.898285 2.476995 10.048270 5.732335 15 C 5.744272 6.934352 3.181122 10.377871 6.787274 16 C 4.725893 6.439508 1.300390 8.886892 5.995160 17 C 6.064015 8.067202 2.302695 7.748695 7.376687 18 C 5.258990 7.378462 1.381630 6.857519 6.561344 19 C 8.221913 10.363778 6.488819 1.157257 9.075107 20 C 5.632112 7.865406 2.467330 5.384012 6.851496 21 C 6.534863 8.781400 3.729348 4.823915 7.709532 22 C 7.249547 9.494826 4.874342 3.502287 8.315763 23 C 7.170222 9.377515 5.086916 2.591451 8.144037 24 C 6.354725 8.522424 4.254285 3.508947 7.331959 25 C 5.533310 7.727523 2.876069 4.829645 6.644768 26 C 4.030049 4.374545 4.428948 11.345434 4.662619 27 C 4.406133 4.486744 5.191030 11.525990 4.790394 28 C 5.487521 5.061339 6.537097 12.842289 5.636064 29 C 6.175437 5.514908 7.207395 13.923712 6.305570 30 C 5.913808 5.419784 6.683835 13.784248 6.208535 31 C 4.907792 4.867701 5.358176 12.559644 5.434685 32 H 2.098294 2.150857 6.354650 9.617881 1.081016 33 H 3.229695 2.145520 6.157620 12.257061 3.146628 34 H 3.241219 5.022316 1.928405 8.157698 4.379016 35 H 5.091589 6.132389 3.316848 10.939070 6.147748 36 H 6.938766 8.962868 3.345034 7.699200 8.236302 37 H 6.904429 9.103607 4.065062 5.626640 8.103267 38 H 8.076829 10.301414 5.830674 3.481482 9.110543 39 H 6.611300 8.667862 4.894607 3.493495 7.468561 40 H 5.128172 7.218109 2.531986 5.643824 6.217633 41 H 4.201947 4.556892 4.942474 10.729246 4.598104 42 H 7.121073 6.239138 8.280083 14.926583 7.129121 43 H 6.705763 6.086398 7.439182 14.689548 6.973173 44 H 3.264298 3.957310 4.075442 10.948558 4.120945 45 H 2.522779 4.182144 2.755780 9.192306 3.748376 46 H 5.640437 6.960699 3.006797 9.661937 6.667206 47 H 6.641401 7.923138 3.473341 10.553941 7.746384 48 H 6.094065 6.950346 4.188072 11.343275 6.996298 11 12 13 14 15 11 C 0.000000 12 C 2.526420 0.000000 13 C 3.386584 1.551656 0.000000 14 C 4.797277 2.544460 1.563077 0.000000 15 C 5.893819 3.918757 2.562318 1.535170 0.000000 16 C 5.461470 2.977296 2.527063 1.506951 2.481292 17 C 7.241304 4.811248 4.827089 3.916890 4.664154 18 C 6.685346 4.392364 4.277139 3.673289 4.350951 19 C 10.355366 8.950298 8.926117 8.921030 9.278573 20 C 7.389155 5.363484 5.287270 4.937625 5.489477 21 C 8.367477 6.396961 6.524317 6.143382 6.775279 22 C 9.239209 7.471027 7.588708 7.340676 7.892849 23 C 9.238998 7.660034 7.623340 7.539540 7.943338 24 C 8.362237 6.822936 6.598965 6.600503 6.886461 25 C 7.394728 5.631643 5.347551 5.240792 5.575549 26 C 3.308723 2.515244 1.525418 2.537085 2.998424 27 C 3.730733 3.583828 2.536035 3.620137 3.661674 28 C 4.389099 4.718682 3.805855 4.763202 4.651975 29 C 4.691690 5.075379 4.348077 5.118610 5.093597 30 C 4.357424 4.384699 3.844110 4.417869 4.637410 31 C 3.667837 3.102268 2.557262 3.123579 3.617966 32 H 3.131165 4.462976 5.222866 6.636426 7.638251 33 H 1.080413 2.861680 3.590915 4.872774 5.916419 34 H 4.386934 2.660283 1.930486 2.486436 3.082781 35 H 4.911363 2.738356 2.163408 1.091876 2.153702 36 H 8.165567 5.772835 5.886726 4.952675 5.660414 37 H 8.609317 6.548836 6.812499 6.305427 7.047378 38 H 10.072129 8.329278 8.547891 8.269723 8.870106 39 H 8.610642 7.279346 6.940999 7.077065 7.229854 40 H 6.852281 5.149634 4.635760 4.619416 4.805082 41 H 4.023755 3.830191 2.732651 3.863573 3.814269 42 H 5.521822 6.122260 5.430855 6.168593 6.056623 43 H 4.999909 5.060622 4.689548 5.089724 5.349028 44 H 2.723988 1.089807 2.184613 2.814403 4.226230 45 H 3.298928 1.089362 2.176838 2.736732 4.182466 46 H 6.071092 4.220869 2.782352 2.168769 1.091249 47 H 6.846011 4.711261 3.512122 2.171766 1.091925 48 H 5.880990 4.244995 2.834504 2.176421 1.091225 16 17 18 19 20 16 C 0.000000 17 C 2.431787 0.000000 18 C 2.228543 1.363568 0.000000 19 C 7.738145 6.606002 5.700279 0.000000 20 C 3.598272 2.533224 1.473575 4.226784 0.000000 21 C 4.717639 3.027538 2.500909 3.716884 1.398940 22 C 5.973094 4.402511 3.771743 2.452215 2.418926 23 C 6.320418 5.196704 4.266075 1.434213 2.792571 24 C 5.542124 4.933290 3.763043 2.452508 2.418719 25 C 4.160677 3.753592 2.486993 3.717972 1.398116 26 C 3.870015 6.255506 5.763997 10.293564 6.770225 27 C 4.877495 7.244788 6.564617 10.537611 7.381988 28 C 6.127184 8.531935 7.913272 11.873821 8.759421 29 C 6.576293 8.989811 8.555982 12.916531 9.552435 30 C 5.870557 8.219067 7.964223 12.727505 9.095191 31 C 4.531868 6.861739 6.613040 11.483051 7.766270 32 H 6.780719 7.978103 7.074854 8.870724 7.154107 33 H 5.740197 7.652731 7.231656 11.272124 8.084876 34 H 2.447260 4.197906 3.183256 7.099081 3.787289 35 H 2.120405 4.266798 4.332009 9.798960 5.703219 36 H 3.489844 1.079261 2.204879 6.597121 2.932535 37 H 4.820237 2.742533 2.723684 4.582042 2.158039 38 H 6.859152 5.066877 4.644390 2.672475 3.401533 39 H 6.184275 5.870400 4.631853 2.673102 3.401328 40 H 3.783737 4.021568 2.686455 4.590813 2.147767 41 H 4.899687 7.147485 6.293865 9.783259 6.925139 42 H 7.639512 10.055048 9.631552 13.934814 10.622334 43 H 6.511245 8.774760 8.660192 13.615124 9.865990 44 H 3.389750 5.164285 5.013032 9.862102 6.125210 45 H 2.568994 3.957767 3.548032 8.108464 4.480124 46 H 2.769349 4.792082 4.199411 8.598959 5.103489 47 H 2.684262 4.462209 4.390299 9.445747 5.586031 48 H 3.436634 5.697748 5.407449 10.259341 6.537917 21 22 23 24 25 21 C 0.000000 22 C 1.383578 0.000000 23 C 2.405792 1.398079 0.000000 24 C 2.783655 2.421224 1.397272 0.000000 25 C 2.409740 2.784145 2.406148 1.384516 0.000000 26 C 8.034486 9.074104 9.030221 7.929543 6.722280 27 C 8.706442 9.614257 9.372286 8.158208 7.074890 28 C 10.086564 10.995838 10.731616 9.496733 8.436302 29 C 10.841839 11.849970 11.712094 10.532764 9.391966 30 C 10.318095 11.424907 11.448974 10.364645 9.136471 31 C 8.964289 10.093722 10.177012 9.143781 7.885132 32 H 7.921383 8.359488 8.083278 7.325659 6.830256 33 H 9.090060 10.047144 10.105018 9.211672 8.163536 34 H 5.111019 6.000934 5.844096 4.731042 3.544483 35 H 6.797037 8.065566 8.394492 7.543374 6.171033 36 H 2.929527 4.246408 5.260266 5.270466 4.274515 37 H 1.083948 2.131951 3.383599 3.867389 3.396513 38 H 2.145146 1.083663 2.154554 3.402651 3.867783 39 H 3.867413 3.402808 2.153781 1.083765 2.146011 40 H 3.390371 3.866970 3.388489 2.140842 1.082844 41 H 8.268669 9.062338 8.688736 7.421681 6.439100 42 H 11.918625 12.916081 12.749927 11.550223 10.430789 43 H 11.041396 12.200237 12.307989 11.270491 10.009919 44 H 7.079394 8.231655 8.542755 7.773927 6.545235 45 H 5.411250 6.504725 6.799927 6.087341 4.905559 46 H 6.456531 7.446166 7.326774 6.173479 4.941824 47 H 6.780357 7.938997 8.095015 7.133301 5.819403 48 H 7.837670 8.942929 8.946198 7.839312 6.555984 26 27 28 29 30 26 C 0.000000 27 C 1.392483 0.000000 28 C 2.402379 1.383698 0.000000 29 C 2.822748 2.427101 1.382927 0.000000 30 C 2.441635 2.784411 2.377595 1.389124 0.000000 31 C 1.392715 2.374828 2.713789 2.389402 1.382106 32 H 5.632954 5.623770 6.443280 7.202105 7.210026 33 H 3.153599 3.669557 4.073071 4.066626 3.596428 34 H 3.200435 3.616528 4.999059 5.880244 5.636289 35 H 2.761286 4.035487 4.987437 5.044883 4.093585 36 H 7.310023 8.320422 9.602259 10.030016 9.215416 37 H 8.333311 9.145643 10.511362 11.152597 10.504719 38 H 10.049430 10.635340 12.018613 12.842607 12.371004 39 H 8.154062 8.198952 9.485214 10.613925 10.587086 40 H 5.908442 6.144349 7.483869 8.489472 8.326557 41 H 2.145511 1.081256 2.144121 3.400257 3.865544 42 H 3.905574 3.401300 2.143763 1.083088 2.163294 43 H 3.407101 3.867151 3.375735 2.163677 1.083354 44 H 2.737555 3.985637 4.917329 4.971407 4.035731 45 H 3.460792 4.489142 5.708258 6.128173 5.421546 46 H 3.318872 3.646983 4.727053 5.434496 5.219537 47 H 4.008721 4.723467 5.634243 5.959584 5.409434 48 H 2.672873 3.193816 3.927631 4.239065 3.854887 31 32 33 34 35 31 C 0.000000 32 H 6.472971 0.000000 33 H 3.102116 4.161068 0.000000 34 H 4.434970 5.010256 4.965785 0.000000 35 H 2.827469 7.126274 4.782588 3.487588 0.000000 36 H 7.860852 8.788809 8.581929 5.238390 5.211206 37 H 9.129187 8.382180 9.265760 5.638755 6.806069 38 H 11.024472 9.111866 10.883349 7.023145 8.931877 39 H 9.441796 7.372555 9.485851 5.016055 8.082423 40 H 7.133655 6.470101 7.582684 2.761494 5.632917 41 H 3.363372 5.288637 4.230852 3.181020 4.519067 42 H 3.383860 7.981496 4.831146 6.932897 6.051217 43 H 2.132324 7.995043 4.098400 6.554411 4.562469 44 H 2.795940 5.158074 2.684550 3.642843 2.562883 45 H 4.097047 4.598671 3.787609 2.556976 3.027678 46 H 4.243957 7.411396 6.247393 2.658655 3.059976 47 H 4.432841 8.594146 6.837449 3.888058 2.515923 48 H 3.073817 7.890659 5.743718 3.759649 2.473975 36 37 38 39 40 36 H 0.000000 37 H 2.317839 0.000000 38 H 4.709276 2.456600 0.000000 39 H 6.281877 4.951117 4.297064 0.000000 40 H 4.743454 4.291732 4.950617 2.470713 0.000000 41 H 8.223498 8.819199 10.105823 7.359753 5.462425 42 H 11.091214 12.234859 13.913881 11.590487 9.508080 43 H 9.722153 11.144089 13.114364 11.545869 9.242571 44 H 6.060496 7.089714 9.035849 8.288582 6.108594 45 H 4.866791 5.514057 7.320894 6.657093 4.598277 46 H 5.799483 6.886704 8.470342 6.400828 4.062860 47 H 5.348807 6.960956 8.867367 7.553261 5.162309 48 H 6.690535 8.110797 9.930242 8.107464 5.721134 41 42 43 44 45 41 H 0.000000 42 H 4.282558 0.000000 43 H 4.948389 2.524831 0.000000 44 H 4.476646 5.970412 4.509028 0.000000 45 H 4.572273 7.185853 6.066828 1.770712 0.000000 46 H 3.487177 6.388482 6.053768 4.762688 4.409630 47 H 4.891119 6.873053 5.988922 4.911615 4.828203 48 H 3.555551 5.134308 4.550494 4.418863 4.744589 46 47 48 46 H 0.000000 47 H 1.773383 0.000000 48 H 1.772191 1.768373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301737 0.0724215 0.0654481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4103316168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.006496 0.000694 0.000595 Rot= 1.000000 0.000012 -0.000048 0.000163 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2583 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2412 1732. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636528 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043305 -0.000024800 0.000023987 2 9 -0.000005909 -0.000037187 -0.000031867 3 9 0.000035333 -0.000013075 -0.000010339 4 8 0.000019164 -0.000081422 0.000169394 5 7 0.000218962 0.000063812 0.000037598 6 7 -0.000014010 -0.000113508 0.000053938 7 7 0.000040540 0.000097189 -0.000098560 8 7 0.000137237 0.000004926 -0.000058817 9 7 0.000220245 -0.000170308 -0.000157250 10 6 -0.000172659 -0.000030103 -0.000016343 11 6 0.000052723 0.000055194 -0.000011183 12 6 -0.000078661 0.000036204 0.000060356 13 6 0.000009414 0.000020898 -0.000008308 14 6 -0.000128117 -0.000029988 -0.000040455 15 6 0.000039065 -0.000003744 -0.000016122 16 6 -0.000002869 0.000071763 0.000037563 17 6 -0.000004628 0.000049315 -0.000005005 18 6 -0.000033111 0.000004745 -0.000068997 19 6 -0.000433183 0.000321278 0.000367608 20 6 -0.000028866 0.000001310 -0.000014409 21 6 -0.000016168 0.000017021 0.000070964 22 6 -0.000033118 -0.000012533 0.000144707 23 6 0.000202380 -0.000135133 -0.000282337 24 6 0.000020918 -0.000009051 -0.000055600 25 6 0.000084164 -0.000018709 -0.000049106 26 6 -0.000025584 0.000053885 0.000011439 27 6 -0.000023264 0.000009092 -0.000021905 28 6 0.000013881 -0.000008008 0.000003063 29 6 -0.000059475 0.000020495 0.000042954 30 6 -0.000007309 0.000021032 -0.000029410 31 6 -0.000003178 -0.000061469 -0.000019703 32 1 -0.000014802 -0.000010608 -0.000004066 33 1 0.000009864 -0.000000209 0.000035878 34 1 0.000015657 -0.000012160 -0.000044812 35 1 -0.000005999 -0.000042231 0.000016670 36 1 -0.000009471 0.000004432 0.000002067 37 1 0.000020586 -0.000019344 0.000008087 38 1 -0.000023551 0.000005931 -0.000005582 39 1 -0.000004930 -0.000001398 -0.000026573 40 1 -0.000000015 -0.000003329 0.000010756 41 1 0.000005031 -0.000009364 -0.000012856 42 1 -0.000002095 0.000004862 -0.000010881 43 1 0.000013753 -0.000000243 -0.000004982 44 1 0.000038488 -0.000047472 0.000054666 45 1 -0.000018640 0.000007084 -0.000035811 46 1 -0.000012866 -0.000016833 -0.000003203 47 1 0.000016508 0.000027841 -0.000003887 48 1 -0.000008128 0.000013919 -0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433183 RMS 0.000082705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625941 RMS 0.000057041 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.54D-06 DEPred=-2.74D-06 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.94D-02 DXMaxT set to 9.50D-02 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00296 0.00342 0.00755 0.00908 Eigenvalues --- 0.01086 0.01115 0.01285 0.01554 0.01561 Eigenvalues --- 0.01735 0.01791 0.01811 0.02004 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02198 0.02213 Eigenvalues --- 0.02213 0.02226 0.02236 0.02240 0.02244 Eigenvalues --- 0.02256 0.02262 0.02272 0.02277 0.02286 Eigenvalues --- 0.02300 0.02306 0.02385 0.02476 0.02535 Eigenvalues --- 0.02580 0.03209 0.04408 0.04522 0.05065 Eigenvalues --- 0.05414 0.05423 0.05567 0.05611 0.05874 Eigenvalues --- 0.06841 0.07573 0.07992 0.09558 0.12736 Eigenvalues --- 0.15560 0.15930 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16021 0.16087 0.16312 0.17932 Eigenvalues --- 0.18600 0.19166 0.20790 0.21913 0.22014 Eigenvalues --- 0.22335 0.22799 0.23012 0.23455 0.23638 Eigenvalues --- 0.23804 0.24325 0.24548 0.24875 0.24992 Eigenvalues --- 0.24999 0.25016 0.25158 0.25255 0.25782 Eigenvalues --- 0.26430 0.27826 0.28977 0.29545 0.30270 Eigenvalues --- 0.30694 0.32126 0.33024 0.34560 0.34651 Eigenvalues --- 0.34713 0.34748 0.35005 0.35039 0.35339 Eigenvalues --- 0.35467 0.35525 0.35535 0.35579 0.35622 Eigenvalues --- 0.35654 0.35832 0.35934 0.36074 0.36139 Eigenvalues --- 0.38056 0.40131 0.40483 0.42167 0.42793 Eigenvalues --- 0.43207 0.43442 0.43845 0.46079 0.46922 Eigenvalues --- 0.47035 0.47094 0.47232 0.47350 0.47523 Eigenvalues --- 0.48215 0.48559 0.48935 0.50526 0.52284 Eigenvalues --- 0.52539 0.53356 0.54132 0.55856 0.60096 Eigenvalues --- 0.64105 0.65091 1.30115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.84081177D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52378 0.73236 -0.01936 -0.14171 -0.03762 RFO-DIIS coefs: -0.01126 -0.02249 -0.02369 Iteration 1 RMS(Cart)= 0.00251345 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00002 -0.00022 0.00020 -0.00002 3.27859 R2 3.24778 -0.00003 0.00006 -0.00011 -0.00005 3.24773 R3 2.56489 -0.00002 0.00001 -0.00003 -0.00002 2.56487 R4 2.54315 0.00004 0.00008 -0.00003 0.00005 2.54320 R5 2.65817 0.00011 0.00012 -0.00004 0.00008 2.65826 R6 1.84614 -0.00004 0.00014 -0.00014 0.00001 1.84615 R7 2.55581 -0.00008 -0.00009 0.00003 -0.00006 2.55575 R8 2.53948 0.00007 -0.00002 0.00005 0.00003 2.53951 R9 2.73738 0.00013 -0.00009 0.00025 0.00017 2.73754 R10 2.48973 -0.00002 0.00001 -0.00001 -0.00000 2.48973 R11 2.56686 0.00006 -0.00007 0.00011 0.00004 2.56689 R12 2.49272 -0.00005 -0.00008 0.00009 0.00001 2.49273 R13 2.45738 0.00002 -0.00001 0.00006 0.00005 2.45743 R14 2.61090 -0.00001 -0.00010 0.00010 0.00000 2.61091 R15 2.18690 0.00012 -0.00005 0.00009 0.00004 2.18694 R16 2.04282 -0.00002 -0.00003 0.00002 -0.00001 2.04281 R17 2.04168 -0.00003 0.00003 -0.00007 -0.00004 2.04165 R18 2.93221 0.00009 -0.00028 0.00042 0.00014 2.93234 R19 2.05944 -0.00007 0.00009 -0.00017 -0.00008 2.05936 R20 2.05860 -0.00003 0.00012 -0.00017 -0.00005 2.05855 R21 2.95379 -0.00000 -0.00046 0.00055 0.00009 2.95387 R22 2.88262 0.00007 -0.00018 0.00030 0.00011 2.88274 R23 2.90105 0.00000 0.00002 -0.00001 0.00001 2.90106 R24 2.84773 -0.00008 -0.00028 0.00025 -0.00003 2.84769 R25 2.06335 -0.00002 0.00013 -0.00020 -0.00007 2.06328 R26 2.06216 -0.00000 0.00002 -0.00002 0.00000 2.06216 R27 2.06344 -0.00003 0.00008 -0.00013 -0.00005 2.06339 R28 2.06212 0.00001 -0.00007 0.00009 0.00002 2.06214 R29 2.57677 0.00003 0.00004 -0.00003 0.00002 2.57679 R30 2.03951 0.00001 -0.00003 0.00004 0.00001 2.03952 R31 2.78465 0.00002 -0.00000 0.00002 0.00002 2.78467 R32 2.71027 -0.00008 0.00016 -0.00025 -0.00009 2.71018 R33 2.64361 0.00009 -0.00015 0.00024 0.00009 2.64371 R34 2.64206 0.00009 -0.00022 0.00033 0.00011 2.64216 R35 2.61458 -0.00002 0.00010 -0.00014 -0.00004 2.61455 R36 2.04837 -0.00002 0.00002 -0.00005 -0.00003 2.04834 R37 2.64199 0.00006 -0.00021 0.00030 0.00009 2.64208 R38 2.04783 -0.00000 -0.00002 0.00002 0.00000 2.04783 R39 2.64046 0.00007 -0.00010 0.00017 0.00007 2.64053 R40 2.61636 -0.00002 0.00012 -0.00015 -0.00003 2.61632 R41 2.04802 0.00001 -0.00005 0.00006 0.00001 2.04803 R42 2.04628 -0.00001 0.00002 -0.00003 -0.00001 2.04627 R43 2.63141 0.00002 -0.00005 0.00006 0.00001 2.63143 R44 2.63185 0.00001 -0.00002 0.00005 0.00003 2.63188 R45 2.61481 0.00000 -0.00006 0.00007 0.00001 2.61482 R46 2.04328 0.00000 -0.00000 0.00001 0.00001 2.04328 R47 2.61335 0.00003 -0.00007 0.00009 0.00002 2.61337 R48 2.62506 -0.00004 0.00008 -0.00011 -0.00003 2.62503 R49 2.04674 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61180 0.00001 0.00000 0.00000 0.00000 2.61180 R51 2.04724 -0.00001 0.00001 -0.00002 -0.00001 2.04723 A1 1.56237 -0.00004 -0.00018 0.00016 -0.00001 1.56235 A2 1.86376 0.00004 0.00046 -0.00048 -0.00002 1.86375 A3 1.90955 0.00006 0.00021 -0.00014 0.00008 1.90962 A4 2.11234 -0.00011 0.00008 -0.00012 -0.00004 2.11230 A5 2.26093 0.00004 -0.00028 0.00026 -0.00002 2.26091 A6 1.79151 -0.00010 -0.00041 0.00028 -0.00013 1.79139 A7 1.78819 -0.00011 -0.00029 0.00016 -0.00013 1.78805 A8 1.96090 -0.00009 0.00001 -0.00014 -0.00012 1.96078 A9 2.00635 0.00013 0.00044 -0.00028 0.00016 2.00651 A10 2.12473 -0.00007 -0.00022 0.00010 -0.00011 2.12462 A11 2.15208 -0.00006 -0.00022 0.00017 -0.00005 2.15203 A12 1.92918 0.00001 0.00005 -0.00003 0.00002 1.92920 A13 2.14590 -0.00001 0.00019 -0.00022 -0.00002 2.14588 A14 2.20807 -0.00000 -0.00024 0.00024 0.00000 2.20807 A15 1.96752 0.00002 0.00025 -0.00018 0.00007 1.96759 A16 1.89819 0.00001 -0.00034 0.00050 0.00016 1.89835 A17 1.85626 -0.00000 -0.00013 0.00009 -0.00004 1.85621 A18 1.92632 0.00003 0.00004 0.00014 0.00018 1.92650 A19 1.91610 -0.00004 -0.00011 -0.00012 -0.00022 1.91588 A20 1.89707 -0.00001 0.00028 -0.00044 -0.00016 1.89691 A21 1.91578 -0.00007 -0.00024 0.00004 -0.00020 1.91558 A22 1.92487 -0.00001 0.00012 -0.00029 -0.00018 1.92469 A23 1.86915 0.00006 0.00025 -0.00015 0.00010 1.86925 A24 1.91206 0.00003 -0.00032 0.00040 0.00008 1.91214 A25 1.91376 0.00007 0.00031 -0.00006 0.00025 1.91402 A26 1.92784 -0.00008 -0.00011 0.00004 -0.00007 1.92778 A27 1.94752 0.00001 0.00033 -0.00042 -0.00009 1.94743 A28 1.93361 -0.00016 -0.00042 0.00008 -0.00034 1.93326 A29 1.88192 0.00007 -0.00014 0.00039 0.00026 1.88218 A30 1.90763 0.00011 -0.00039 0.00057 0.00018 1.90781 A31 1.90179 -0.00005 0.00030 -0.00033 -0.00003 1.90177 A32 1.89011 0.00001 0.00034 -0.00031 0.00003 1.89014 A33 1.92305 0.00003 0.00003 0.00007 0.00009 1.92315 A34 1.92650 -0.00002 0.00006 -0.00014 -0.00008 1.92642 A35 1.93367 -0.00002 -0.00001 -0.00001 -0.00002 1.93366 A36 1.89615 -0.00001 -0.00006 0.00005 -0.00001 1.89614 A37 1.89518 0.00000 -0.00006 0.00010 0.00004 1.89522 A38 1.88834 0.00001 0.00004 -0.00007 -0.00003 1.88831 A39 1.98308 0.00008 0.00018 -0.00010 0.00008 1.98316 A40 2.14105 0.00005 0.00020 -0.00002 0.00018 2.14124 A41 2.15867 -0.00013 -0.00040 0.00015 -0.00024 2.15843 A42 1.92819 0.00002 0.00019 -0.00021 -0.00002 1.92817 A43 2.10981 -0.00002 -0.00015 0.00012 -0.00003 2.10978 A44 2.24498 -0.00000 -0.00006 0.00011 0.00006 2.24503 A45 1.99015 0.00004 -0.00020 0.00028 0.00007 1.99023 A46 2.08632 -0.00001 0.00009 -0.00013 -0.00004 2.08628 A47 2.20664 -0.00002 0.00011 -0.00015 -0.00004 2.20660 A48 2.11260 -0.00001 0.00003 -0.00006 -0.00003 2.11257 A49 2.09405 -0.00001 0.00010 -0.00014 -0.00004 2.09401 A50 2.07654 0.00002 -0.00013 0.00020 0.00007 2.07661 A51 2.10767 0.00000 0.00010 -0.00012 -0.00002 2.10765 A52 2.09774 0.00002 -0.00014 0.00021 0.00007 2.09781 A53 2.07764 -0.00002 0.00003 -0.00008 -0.00005 2.07759 A54 2.08980 -0.00005 0.00009 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0.00175 D25 3.13469 -0.00002 0.00004 -0.00025 -0.00022 3.13447 D26 -0.00714 -0.00000 -0.00064 0.00125 0.00061 -0.00653 D27 -3.11964 -0.00001 -0.00004 -0.00016 -0.00020 -3.11984 D28 0.01311 -0.00001 -0.00034 0.00030 -0.00004 0.01307 D29 -3.14099 -0.00000 0.00021 -0.00040 -0.00019 -3.14118 D30 0.92222 0.00001 -0.00094 -0.00018 -0.00112 0.92110 D31 3.03823 -0.00003 -0.00115 -0.00026 -0.00141 3.03682 D32 -1.12655 -0.00006 -0.00129 0.00001 -0.00127 -1.12782 D33 3.04863 0.00005 -0.00117 0.00044 -0.00074 3.04790 D34 -1.11854 0.00001 -0.00138 0.00036 -0.00102 -1.11957 D35 0.99987 -0.00002 -0.00152 0.00063 -0.00089 0.99897 D36 -1.14372 0.00003 -0.00087 -0.00009 -0.00096 -1.14468 D37 0.97228 -0.00001 -0.00108 -0.00017 -0.00125 0.97103 D38 3.09069 -0.00004 -0.00121 0.00010 -0.00111 3.08958 D39 -1.05291 -0.00005 -0.00022 -0.00023 -0.00046 -1.05336 D40 1.07690 -0.00001 -0.00079 0.00026 -0.00053 1.07637 D41 -3.14078 -0.00004 -0.00070 0.00017 -0.00053 -3.14131 D42 3.11977 0.00003 0.00021 -0.00036 -0.00015 3.11961 D43 -1.03361 0.00007 -0.00036 0.00013 -0.00023 -1.03384 D44 1.03190 0.00003 -0.00027 0.00004 -0.00023 1.03167 D45 1.00986 -0.00004 0.00009 -0.00057 -0.00048 1.00938 D46 3.13968 0.00000 -0.00048 -0.00008 -0.00056 3.13912 D47 -1.07801 -0.00003 -0.00039 -0.00017 -0.00056 -1.07857 D48 -0.00906 -0.00003 -0.00161 -0.00026 -0.00187 -0.01093 D49 -3.13392 -0.00006 -0.00137 -0.00113 -0.00250 -3.13642 D50 2.06867 -0.00005 -0.00158 -0.00033 -0.00191 2.06677 D51 -1.05619 -0.00007 -0.00134 -0.00120 -0.00254 -1.05873 D52 -2.10562 -0.00001 -0.00184 0.00016 -0.00168 -2.10730 D53 1.05270 -0.00004 -0.00160 -0.00071 -0.00231 1.05039 D54 1.00196 -0.00005 -0.00075 0.00097 0.00021 1.00217 D55 3.09619 -0.00005 -0.00078 0.00098 0.00020 3.09639 D56 -1.09567 -0.00007 -0.00069 0.00080 0.00011 -1.09556 D57 -1.14276 0.00006 -0.00017 0.00075 0.00058 -1.14218 D58 0.95147 0.00007 -0.00019 0.00076 0.00057 0.95205 D59 3.04280 0.00005 -0.00010 0.00058 0.00048 3.04328 D60 3.07804 0.00001 -0.00053 0.00098 0.00045 3.07850 D61 -1.11091 0.00001 -0.00055 0.00100 0.00045 -1.11046 D62 0.98042 -0.00000 -0.00046 0.00081 0.00035 0.98077 D63 2.38757 0.00001 0.00058 -0.00098 -0.00040 2.38718 D64 -0.78568 0.00002 -0.00007 0.00055 0.00048 -0.78520 D65 -1.74263 -0.00001 0.00045 -0.00106 -0.00062 -1.74325 D66 1.36730 -0.00000 -0.00021 0.00046 0.00026 1.36756 D67 0.32705 0.00001 0.00078 -0.00131 -0.00053 0.32652 D68 -2.84621 0.00002 0.00013 0.00022 0.00034 -2.84586 D69 -0.01290 0.00002 0.00114 -0.00169 -0.00055 -0.01344 D70 -3.14097 0.00001 0.00055 -0.00093 -0.00038 -3.14135 D71 3.10653 0.00000 0.00038 -0.00049 -0.00010 3.10643 D72 -0.02154 -0.00000 -0.00021 0.00027 0.00006 -0.02148 D73 2.84347 0.00000 -0.00040 0.00076 0.00037 2.84384 D74 -0.30013 0.00000 -0.00034 0.00074 0.00039 -0.29974 D75 -0.31232 0.00001 0.00023 -0.00003 0.00019 -0.31213 D76 2.82727 0.00001 0.00028 -0.00006 0.00022 2.82749 D77 3.12902 -0.00000 0.00007 -0.00006 0.00002 3.12903 D78 -0.03059 0.00000 -0.00005 0.00017 0.00012 -0.03047 D79 -0.01059 -0.00000 0.00002 -0.00003 -0.00001 -0.01060 D80 3.11299 0.00000 -0.00010 0.00019 0.00009 3.11309 D81 -3.13219 -0.00000 -0.00005 0.00002 -0.00003 -3.13222 D82 0.00184 -0.00000 0.00003 -0.00008 -0.00006 0.00178 D83 0.00743 0.00000 0.00000 -0.00001 -0.00000 0.00743 D84 3.14146 -0.00000 0.00008 -0.00011 -0.00003 3.14143 D85 0.00652 0.00000 -0.00001 0.00005 0.00004 0.00656 D86 3.13903 0.00000 -0.00010 0.00015 0.00005 3.13908 D87 -3.11726 -0.00000 0.00011 -0.00018 -0.00006 -3.11733 D88 0.01524 -0.00000 0.00003 -0.00008 -0.00005 0.01519 D89 3.13906 -0.00001 -0.00014 0.00007 -0.00007 3.13899 D90 0.00080 -0.00000 -0.00002 -0.00003 -0.00005 0.00075 D91 0.00652 -0.00001 -0.00005 -0.00002 -0.00008 0.00645 D92 -3.13174 -0.00000 0.00006 -0.00013 -0.00006 -3.13180 D93 3.14102 0.00001 0.00016 -0.00011 0.00005 3.14108 D94 0.00265 0.00001 0.00005 0.00002 0.00007 0.00271 D95 -0.00390 0.00000 0.00004 -0.00001 0.00004 -0.00386 D96 3.14090 0.00000 -0.00007 0.00012 0.00005 3.14096 D97 -0.00028 -0.00000 -0.00004 0.00003 -0.00001 -0.00029 D98 -3.13427 -0.00000 -0.00011 0.00012 0.00001 -3.13425 D99 3.13809 -0.00000 0.00008 -0.00010 -0.00002 3.13807 D100 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D101 -3.12610 -0.00000 0.00010 -0.00030 -0.00020 -3.12629 D102 0.01465 -0.00001 -0.00005 -0.00015 -0.00020 0.01444 D103 -0.00037 0.00002 -0.00013 0.00053 0.00040 0.00004 D104 3.14038 0.00002 -0.00028 0.00068 0.00040 3.14077 D105 -0.01260 -0.00001 -0.00053 0.00075 0.00022 -0.01238 D106 3.12598 0.00001 0.00008 0.00010 0.00018 3.12615 D107 -3.13804 -0.00004 -0.00029 -0.00010 -0.00039 -3.13843 D108 0.00053 -0.00002 0.00031 -0.00075 -0.00043 0.00010 D109 3.14128 -0.00001 0.00004 -0.00018 -0.00014 3.14114 D110 0.00005 -0.00001 -0.00012 -0.00001 -0.00013 -0.00008 D111 0.00054 -0.00000 0.00018 -0.00032 -0.00014 0.00041 D112 -3.14069 -0.00000 0.00003 -0.00015 -0.00012 -3.14081 D113 -3.14110 -0.00001 0.00004 -0.00017 -0.00013 -3.14123 D114 0.00024 0.00000 -0.00003 0.00006 0.00003 0.00027 D115 0.00013 -0.00001 0.00020 -0.00034 -0.00014 -0.00001 D116 3.14147 0.00000 0.00012 -0.00011 0.00002 3.14148 D117 0.00003 0.00001 -0.00002 0.00014 0.00012 0.00015 D118 -3.14104 0.00001 0.00002 0.00013 0.00016 -3.14089 D119 -3.14131 -0.00000 0.00006 -0.00009 -0.00004 -3.14135 D120 0.00080 0.00000 0.00010 -0.00010 -0.00000 0.00080 D121 3.13825 0.00003 0.00036 -0.00023 0.00013 3.13838 D122 -0.00037 0.00001 -0.00024 0.00041 0.00017 -0.00020 D123 -0.00386 0.00002 0.00032 -0.00022 0.00010 -0.00376 D124 3.14071 0.00000 -0.00028 0.00042 0.00014 3.14085 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.015944 0.000006 NO RMS Displacement 0.002514 0.000004 NO Predicted change in Energy=-3.374425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.924249 6.671563 2 9 0 -1.993934 10.817899 2.821564 3 9 0 2.362904 9.381560 -0.058508 4 8 0 1.084518 8.420232 4.465376 5 7 0 1.126843 11.194517 5.091493 6 7 0 2.137359 10.916643 5.946335 7 7 0 2.712068 12.610818 4.571178 8 7 0 -0.491565 7.382760 6.490004 9 7 0 3.769609 4.257550 11.991850 10 6 0 3.060046 11.789146 5.595315 11 6 0 1.491018 12.203811 4.282399 12 6 0 -0.102389 10.428326 5.114217 13 6 0 -0.055815 9.191995 4.177637 14 6 0 -1.350828 8.338636 4.372764 15 6 0 -1.367371 7.116958 3.443250 16 6 0 -1.477436 7.878883 5.802255 17 6 0 -2.194197 7.226528 8.032515 18 6 0 -0.874222 7.013204 7.765115 19 6 0 2.985626 4.725024 11.280422 20 6 0 0.121551 6.431500 8.682452 21 6 0 -0.114518 6.372485 10.060116 22 6 0 0.818119 5.811656 10.914454 23 6 0 2.014439 5.304419 10.398420 24 6 0 2.265477 5.365472 9.025204 25 6 0 1.323706 5.925449 8.178844 26 6 0 0.067014 9.650546 2.727903 27 6 0 1.176153 9.297842 1.963416 28 6 0 1.279333 9.737989 0.655646 29 6 0 0.315183 10.527816 0.056395 30 6 0 -0.796639 10.886981 0.807704 31 6 0 -0.897131 10.446127 2.113755 32 1 0 4.015334 11.839967 6.098729 33 1 0 0.843273 12.606560 3.517239 34 1 0 0.918646 7.980190 5.321683 35 1 0 -2.208030 8.973448 4.139666 36 1 0 -2.744651 6.999166 8.932585 37 1 0 -1.028087 6.782823 10.474760 38 1 0 0.628598 5.771929 11.980678 39 1 0 3.193540 4.972394 8.626767 40 1 0 1.513172 5.967642 7.113546 41 1 0 1.952435 8.681894 2.395982 42 1 0 0.434935 10.850995 -0.970400 43 1 0 -1.586228 11.503220 0.394856 44 1 0 -0.928682 11.082889 4.837854 45 1 0 -0.243127 10.104783 6.144831 46 1 0 -0.483447 6.500664 3.615548 47 1 0 -2.256730 6.510934 3.627703 48 1 0 -1.377029 7.426489 2.396879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915739 0.000000 3 F 8.714646 5.416633 0.000000 4 O 4.649621 4.234122 4.798328 0.000000 5 N 5.481121 3.877327 5.597961 2.844375 0.000000 6 N 5.970710 5.180881 6.202055 3.087682 1.352447 7 N 7.665165 5.331244 5.655440 4.496790 2.188510 8 N 2.551382 5.245449 7.417965 2.767581 4.370877 9 N 9.342543 12.662967 13.169868 9.010296 10.135119 10 C 7.249566 5.846343 6.184512 4.065594 2.084393 11 C 6.633002 4.024883 5.250596 3.809750 1.343850 12 C 4.118986 2.997660 5.824987 2.421195 1.448646 13 C 4.045641 2.870331 4.881707 1.406689 2.498781 14 C 2.846849 2.994420 5.875003 2.438472 3.848569 15 C 3.697095 3.804738 5.595148 2.958889 5.056114 16 C 1.734953 4.217713 7.166226 2.940053 4.275614 17 C 1.718625 6.331828 9.532889 4.989928 5.951794 18 C 2.540197 6.337835 8.791881 4.087135 5.351252 19 C 8.188033 11.552982 12.273648 7.982081 9.143973 20 C 3.985029 7.620090 9.493729 4.760892 6.049126 21 C 4.700102 8.700031 10.843371 6.077176 7.034215 22 C 6.072664 9.922952 11.642013 6.961770 7.935829 23 C 6.758658 10.191871 11.229063 6.765652 7.977753 24 C 6.291516 9.292830 9.932386 5.614112 7.123786 25 C 4.977302 7.977672 8.993253 4.480067 6.110120 26 C 5.273132 2.370441 3.620434 2.359619 3.015567 27 C 6.427449 3.618900 2.345967 2.652999 3.658508 28 C 7.589963 4.070833 1.345802 4.035899 4.671345 29 C 7.834885 3.614185 2.349524 4.947009 5.143491 30 C 6.922561 2.343911 3.605457 4.796057 4.705869 31 C 5.609309 1.357271 4.059539 3.682568 3.677429 32 H 8.035582 6.920674 6.832704 4.790836 3.126422 33 H 6.817440 3.425349 5.049343 4.299128 2.133671 34 H 4.124410 4.773500 5.744229 0.976940 3.229277 35 H 2.846839 2.277109 6.219699 3.354550 4.118313 36 H 2.454087 7.245058 10.611440 6.052926 6.880655 37 H 4.423813 8.705521 11.366705 6.576998 7.286037 38 H 6.769653 10.780948 12.687759 7.981298 8.781433 39 H 7.115245 9.735512 9.775720 5.801098 7.448773 40 H 4.918956 7.365181 7.988444 3.634797 5.617666 41 H 6.570071 4.507490 2.585061 2.259234 3.776329 42 H 8.866509 4.503276 2.589951 5.989844 6.110916 43 H 7.358240 2.554370 4.505843 5.762537 5.432721 44 H 4.188083 2.295737 6.140311 3.358787 2.074120 45 H 3.537348 3.823344 6.767264 2.724137 2.043002 46 H 4.194001 4.642251 5.468086 2.620204 5.177230 47 H 3.432648 4.389632 6.570362 3.938408 5.960469 48 H 4.591781 3.473123 4.882451 3.365326 5.265772 6 7 8 9 10 6 N 0.000000 7 N 2.256452 0.000000 8 N 4.437921 6.424776 0.000000 9 N 9.140898 11.223273 7.628555 0.000000 10 C 1.317508 1.358341 5.729803 9.906769 0.000000 11 C 2.200736 1.319095 5.660979 11.303569 2.087473 12 C 2.438718 3.602684 3.364479 10.018616 3.476245 13 C 3.303440 4.416379 2.968207 10.002227 4.296929 14 C 4.614076 5.898986 2.476840 10.046124 5.732055 15 C 5.743359 6.935167 3.181257 10.375130 6.786954 16 C 4.723927 6.438843 1.300414 8.885753 5.993473 17 C 6.060650 8.064916 2.302760 7.749719 7.373229 18 C 5.254942 7.375364 1.381632 6.857411 6.557143 19 C 8.216336 10.357342 6.488645 1.157278 9.067954 20 C 5.627284 7.861128 2.467313 5.383911 6.846133 21 C 6.530200 8.776949 3.729412 4.826074 7.704058 22 C 7.244549 9.489616 4.874361 3.505327 8.309624 23 C 7.164721 9.371601 5.086774 2.591443 8.137247 24 C 6.349122 8.516621 4.254171 3.505836 7.325234 25 C 5.527942 7.722497 2.875960 4.827353 6.638708 26 C 4.030836 4.376892 4.428123 11.340826 4.664108 27 C 4.405461 4.487234 5.190263 11.519551 4.790234 28 C 5.487880 5.063326 6.536277 12.835350 5.637244 29 C 6.177614 5.519712 7.206494 13.917772 6.309110 30 C 5.917326 5.426451 6.682901 13.779880 6.213625 31 C 4.911027 4.873514 5.357262 12.556023 5.439137 32 H 2.098224 2.150843 6.350742 9.606368 1.081010 33 H 3.229703 2.145507 6.156883 12.251058 3.146529 34 H 3.240094 5.022184 1.926290 8.153353 4.378197 35 H 5.091411 6.133843 3.316720 10.937488 6.148146 36 H 6.935296 8.960373 3.345107 7.701373 8.232605 37 H 6.900373 9.099812 4.065226 5.629960 8.098462 38 H 8.072034 10.296210 5.830697 3.487035 9.104487 39 H 6.605629 8.661705 4.894448 3.488071 7.461610 40 H 5.122949 7.213375 2.531864 5.640370 6.211904 41 H 4.199203 4.554664 4.941852 10.721829 4.595384 42 H 7.123467 6.244309 8.279172 14.920238 7.133019 43 H 6.710298 6.094570 7.438233 14.685878 6.979570 44 H 3.264502 3.957366 4.075736 10.947093 4.120982 45 H 2.522941 4.182078 2.755045 9.191290 3.748333 46 H 5.639332 6.961216 3.006769 9.658286 6.666623 47 H 6.640357 7.923868 3.473997 10.552414 7.745910 48 H 6.093499 6.951658 4.188034 11.339908 6.996456 11 12 13 14 15 11 C 0.000000 12 C 2.526502 0.000000 13 C 3.387433 1.551730 0.000000 14 C 4.798316 2.544633 1.563123 0.000000 15 C 5.894967 3.918860 2.562280 1.535176 0.000000 16 C 5.461381 2.977215 2.526787 1.506934 2.481441 17 C 7.239995 4.810783 4.826574 3.916865 4.664439 18 C 6.683268 4.391588 4.276321 3.673142 4.351147 19 C 10.350769 8.949054 8.924895 8.920693 9.278533 20 C 7.386168 5.362562 5.286317 4.937457 5.489624 21 C 8.364456 6.396241 6.523545 6.143304 6.775455 22 C 9.235615 7.470189 7.587830 7.340550 7.892976 23 C 9.234787 7.658862 7.622161 7.539232 7.943319 24 C 8.358042 6.821664 6.597696 6.600195 6.886472 25 C 7.391083 5.630416 5.346313 5.240501 5.575611 26 C 3.311104 2.515579 1.525479 2.537115 2.998041 27 C 3.731151 3.583325 2.536085 3.620865 3.662742 28 C 4.390721 4.718536 3.805936 4.763706 4.652481 29 C 4.695814 5.076006 4.348183 5.118510 5.092713 30 C 4.363590 4.386160 3.844248 4.417107 4.635182 31 C 3.673654 3.103983 2.557395 3.122576 3.615529 32 H 3.131071 4.462918 5.222701 6.635810 7.637532 33 H 1.080393 2.861698 3.592177 4.874544 5.918458 34 H 4.387106 2.660625 1.930515 2.485849 3.082135 35 H 4.913103 2.738639 2.163616 1.091841 2.153661 36 H 8.164156 5.772401 5.886243 4.952665 5.660704 37 H 8.606878 6.548437 6.811988 6.305480 7.047616 38 H 10.068583 8.328544 8.547088 8.269611 8.870212 39 H 8.606132 7.277936 6.939604 7.076681 7.229793 40 H 6.848773 5.148306 4.634408 4.619090 4.805156 41 H 4.021863 3.828986 2.732685 3.864846 3.816661 42 H 5.526059 6.122903 5.430967 6.168493 6.055712 43 H 5.007321 5.062564 4.689708 5.088591 5.346017 44 H 2.723958 1.089766 2.184779 2.815216 4.226816 45 H 3.298762 1.089336 2.176722 2.736147 4.182052 46 H 6.071993 4.221108 2.782459 2.168840 1.091250 47 H 6.847123 4.711356 3.512057 2.171697 1.091901 48 H 5.882490 4.244957 2.834381 2.176423 1.091236 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.228471 1.363578 0.000000 19 C 7.737961 6.605830 5.700138 0.000000 20 C 3.598223 2.533215 1.473584 4.226634 0.000000 21 C 4.717643 3.027478 2.500940 3.716741 1.398989 22 C 5.973071 4.402441 3.771746 2.452098 2.418935 23 C 6.320267 5.196597 4.265982 1.434165 2.792469 24 C 5.542024 4.933321 3.763052 2.452507 2.418743 25 C 4.160586 3.753647 2.487021 3.717900 1.398172 26 C 3.869853 6.255226 5.763247 10.291970 6.769187 27 C 4.877670 7.244554 6.563789 10.535248 7.380620 28 C 6.127286 8.531766 7.912446 11.871272 8.758021 29 C 6.576111 8.989660 8.555206 12.914427 9.551239 30 C 5.870066 8.218879 7.963525 12.726077 9.094286 31 C 4.531284 6.861481 6.612364 11.481925 7.765483 32 H 6.778540 7.973809 7.069813 8.861865 7.147636 33 H 5.740899 7.652365 7.230482 11.268331 8.082801 34 H 2.445899 4.195999 3.181164 7.097540 3.785310 35 H 2.120388 4.266871 4.331914 9.798651 5.703100 36 H 3.489799 1.079268 2.204923 6.596979 2.932563 37 H 4.820328 2.742490 2.723770 4.581868 2.158116 38 H 6.859120 5.066757 4.644373 2.672442 3.401533 39 H 6.184138 5.870432 4.631851 2.673257 3.401354 40 H 3.783657 4.021677 2.686521 4.590759 2.147846 41 H 4.900157 7.147248 6.293021 9.780468 6.923591 42 H 7.639338 10.054928 9.630772 13.932558 10.621097 43 H 6.510578 8.774597 8.659557 13.614012 9.865247 44 H 3.390701 5.165163 5.013398 9.861588 6.125303 45 H 2.568172 3.956562 3.547036 8.108079 4.479455 46 H 2.769331 4.791987 4.199323 8.598701 5.103364 47 H 2.684634 4.462998 4.391103 9.446474 5.586861 48 H 3.436761 5.698082 5.407548 10.259044 6.537902 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405758 1.398127 0.000000 24 C 2.783792 2.421402 1.397308 0.000000 25 C 2.409878 2.784264 2.406098 1.384497 0.000000 26 C 8.033678 9.073084 9.028738 7.927869 6.720743 27 C 8.705177 9.612636 9.370136 8.155919 7.072931 28 C 10.085310 10.994178 10.729332 9.494255 8.434212 29 C 10.840934 11.848737 11.710202 10.530574 9.390052 30 C 10.317610 11.424218 11.447662 10.362959 9.134898 31 C 8.963911 10.093201 10.175956 9.142389 7.883778 32 H 7.914647 8.351882 8.074919 7.317468 6.822995 33 H 9.087920 10.044408 10.101660 9.208349 8.160798 34 H 5.109295 5.999311 5.842411 4.729352 3.542514 35 H 6.797023 8.065498 8.394225 7.543092 6.170771 36 H 2.929446 4.246330 5.260207 5.270571 4.274637 37 H 1.083935 2.131894 3.383558 3.867514 3.396653 38 H 2.145098 1.083665 2.154683 3.402852 3.867904 39 H 3.867557 3.403013 2.153898 1.083773 2.145980 40 H 3.390509 3.867083 3.388440 2.140796 1.082838 41 H 8.267080 9.060314 8.686207 7.419113 6.436985 42 H 11.917686 12.914780 12.747918 11.547898 10.428787 43 H 11.041179 12.199866 12.306958 11.269006 10.008483 44 H 7.079744 8.231784 8.542398 7.773378 6.544818 45 H 5.410734 6.504344 6.799493 6.086930 4.904998 46 H 6.456392 7.445995 7.326513 6.173300 4.941695 47 H 6.781163 7.939800 8.095750 7.134106 5.820241 48 H 7.837733 8.942899 8.945942 7.839026 6.555777 26 27 28 29 30 26 C 0.000000 27 C 1.392490 0.000000 28 C 2.402417 1.383704 0.000000 29 C 2.822790 2.427104 1.382936 0.000000 30 C 2.441686 2.784410 2.377596 1.389106 0.000000 31 C 1.392732 2.374798 2.713768 2.389375 1.382107 32 H 5.634294 5.623537 6.444468 7.205738 7.215137 33 H 3.156525 3.670530 4.075238 4.071548 3.603865 34 H 3.200479 3.616694 4.999185 5.880291 5.636279 35 H 2.761768 4.036582 4.988448 5.045371 4.093361 36 H 7.309812 8.320212 9.602151 10.029990 9.215397 37 H 8.332880 9.144779 10.510575 11.152205 10.504744 38 H 10.048527 10.633786 12.017047 12.841542 12.370545 39 H 8.152109 8.196317 9.482291 10.611264 10.584971 40 H 5.906693 6.142284 7.481622 8.487270 8.324588 41 H 2.145523 1.081259 2.144102 3.400249 3.865546 42 H 3.905623 3.401318 2.143786 1.083094 2.163267 43 H 3.407157 3.867146 3.375721 2.163639 1.083350 44 H 2.737684 3.984861 4.916803 4.971686 4.037069 45 H 3.460913 4.488847 5.708202 6.128599 5.422466 46 H 3.318536 3.648016 4.727439 5.433538 5.217457 47 H 4.008315 4.724552 5.634780 5.958550 5.406852 48 H 2.672315 3.195088 3.928254 4.237886 3.851926 31 32 33 34 35 31 C 0.000000 32 H 6.477278 0.000000 33 H 3.109059 4.160976 0.000000 34 H 4.434941 5.009107 4.966387 0.000000 35 H 2.826934 7.126368 4.785120 3.487095 0.000000 36 H 7.860745 8.784162 8.581493 5.236484 5.211316 37 H 9.129258 8.376184 9.264178 5.637168 6.806212 38 H 11.024162 9.104306 10.880627 7.021592 8.931833 39 H 9.440057 7.364094 9.482168 5.014535 8.082046 40 H 7.131921 6.463348 7.580067 2.759453 5.632600 41 H 3.363362 5.285765 4.229712 3.181326 4.520499 42 H 3.383834 7.985606 4.836079 6.932951 6.051713 43 H 2.132349 8.001566 4.107203 6.554370 4.561797 44 H 2.797710 5.158126 2.684292 3.643275 2.563969 45 H 4.098026 4.598639 3.787267 2.557574 3.026789 46 H 4.241839 7.410356 6.249146 2.658150 3.059992 47 H 4.430157 8.593215 6.839509 3.887325 2.515642 48 H 3.070615 7.890504 5.746136 3.759147 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.317693 0.000000 38 H 4.709118 2.456481 0.000000 39 H 6.281994 4.951249 4.297313 0.000000 40 H 4.743628 4.291885 4.950732 2.470626 0.000000 41 H 8.223221 8.817972 10.103802 7.356862 5.460359 42 H 11.091234 12.234466 13.912758 11.587643 9.505783 43 H 9.722204 11.144422 13.114283 11.543927 9.240655 44 H 6.061464 7.090498 9.036113 8.287745 6.107960 45 H 4.865598 5.513608 7.320562 6.656734 4.597710 46 H 5.799347 6.886584 8.470130 6.400638 4.062831 47 H 5.349599 6.961729 8.868113 7.554018 5.163180 48 H 6.690922 8.110994 9.930221 8.107046 5.720878 41 42 43 44 45 41 H 0.000000 42 H 4.282562 0.000000 43 H 4.948386 2.524762 0.000000 44 H 4.475305 5.970683 4.511018 0.000000 45 H 4.571540 7.186315 6.068094 1.770555 0.000000 46 H 3.489789 6.387467 6.050996 4.763303 4.409616 47 H 4.893595 6.871954 5.985299 4.912326 4.827658 48 H 3.558282 5.133130 4.546603 4.419121 4.744063 46 47 48 46 H 0.000000 47 H 1.773354 0.000000 48 H 1.772229 1.768345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300417 0.0724648 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4954993661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000601 0.000223 -0.000529 Rot= 1.000000 -0.000015 -0.000011 -0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2806 2687. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636837 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045521 -0.000087260 -0.000025510 2 9 0.000021296 -0.000005844 0.000003762 3 9 0.000018158 -0.000007634 -0.000004707 4 8 0.000013922 -0.000040750 0.000055798 5 7 0.000102285 0.000040107 -0.000008254 6 7 -0.000010907 -0.000052130 0.000035977 7 7 0.000011673 0.000056640 -0.000057306 8 7 0.000032762 -0.000052124 -0.000012881 9 7 0.000014196 -0.000050483 0.000063042 10 6 -0.000092838 -0.000036671 -0.000001203 11 6 0.000036636 0.000035285 -0.000007941 12 6 -0.000030300 0.000000437 0.000028914 13 6 0.000034960 0.000004232 -0.000023160 14 6 -0.000095751 -0.000022159 -0.000016002 15 6 0.000030228 -0.000003146 -0.000004729 16 6 0.000017632 0.000128544 0.000029343 17 6 0.000021616 0.000096149 0.000013904 18 6 -0.000020021 -0.000041066 -0.000039690 19 6 -0.000005746 0.000082353 -0.000114582 20 6 -0.000019089 -0.000003726 0.000000880 21 6 -0.000021175 0.000013957 0.000025712 22 6 -0.000009154 -0.000006095 0.000042329 23 6 -0.000027894 -0.000022806 0.000029001 24 6 0.000051625 -0.000024623 -0.000017018 25 6 0.000033854 -0.000005572 -0.000009832 26 6 -0.000037752 0.000035631 0.000011796 27 6 -0.000006759 0.000022282 -0.000012538 28 6 0.000019014 -0.000002966 0.000005197 29 6 -0.000042305 0.000004700 0.000023043 30 6 -0.000000538 0.000011398 -0.000020660 31 6 0.000013654 -0.000018918 0.000013952 32 1 -0.000007448 -0.000005902 -0.000003214 33 1 -0.000005614 -0.000006432 0.000016995 34 1 0.000024424 -0.000006256 -0.000005754 35 1 -0.000002996 -0.000036163 0.000015250 36 1 0.000000355 0.000009870 0.000001677 37 1 0.000009488 -0.000008966 -0.000002174 38 1 -0.000010155 0.000002536 -0.000007311 39 1 -0.000005463 -0.000000470 -0.000008030 40 1 -0.000002386 -0.000003781 0.000009054 41 1 0.000003691 -0.000009274 -0.000008171 42 1 0.000000992 0.000003512 -0.000007086 43 1 0.000008731 0.000000118 -0.000001054 44 1 0.000009232 -0.000012993 0.000009540 45 1 -0.000016967 0.000013623 -0.000015327 46 1 -0.000010084 -0.000009447 -0.000005392 47 1 0.000003281 0.000013493 -0.000002361 48 1 -0.000006844 0.000008793 0.000006718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128544 RMS 0.000032427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070355 RMS 0.000019706 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.09D-06 DEPred=-3.37D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.5985D-01 3.3217D-02 Trust test= 9.15D-01 RLast= 1.11D-02 DXMaxT set to 9.50D-02 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00304 0.00340 0.00745 0.00930 Eigenvalues --- 0.01076 0.01115 0.01296 0.01566 0.01585 Eigenvalues --- 0.01722 0.01811 0.01873 0.02007 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02227 0.02237 0.02241 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02384 0.02478 0.02528 0.02570 Eigenvalues --- 0.03011 0.03530 0.04414 0.04578 0.05098 Eigenvalues --- 0.05382 0.05556 0.05612 0.05780 0.05880 Eigenvalues --- 0.06903 0.08029 0.08497 0.09569 0.12746 Eigenvalues --- 0.15666 0.15958 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16027 0.16044 0.16366 0.17546 Eigenvalues --- 0.18713 0.19271 0.20788 0.22008 0.22044 Eigenvalues --- 0.22339 0.22915 0.22969 0.23429 0.23641 Eigenvalues --- 0.23839 0.24228 0.24615 0.24922 0.24993 Eigenvalues --- 0.25000 0.25010 0.25174 0.25575 0.25884 Eigenvalues --- 0.26208 0.27750 0.28980 0.29561 0.30158 Eigenvalues --- 0.30720 0.32843 0.33514 0.34558 0.34679 Eigenvalues --- 0.34696 0.34717 0.34968 0.35039 0.35415 Eigenvalues --- 0.35485 0.35533 0.35551 0.35580 0.35619 Eigenvalues --- 0.35659 0.35838 0.35926 0.36101 0.36357 Eigenvalues --- 0.38502 0.39835 0.40366 0.42187 0.42792 Eigenvalues --- 0.43277 0.43498 0.44497 0.46081 0.46438 Eigenvalues --- 0.46976 0.47083 0.47210 0.47332 0.47516 Eigenvalues --- 0.48247 0.48508 0.48587 0.50573 0.52355 Eigenvalues --- 0.52515 0.53279 0.54116 0.55976 0.60174 Eigenvalues --- 0.64531 0.65385 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.74642546D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80507 0.10284 0.32580 -0.07953 -0.09124 RFO-DIIS coefs: -0.02396 -0.00512 -0.01683 -0.01703 Iteration 1 RMS(Cart)= 0.00115321 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27859 0.00001 -0.00021 0.00017 -0.00004 3.27855 R2 3.24773 -0.00001 0.00005 -0.00009 -0.00003 3.24770 R3 2.56487 -0.00002 0.00003 -0.00004 -0.00000 2.56487 R4 2.54320 0.00002 0.00001 -0.00001 0.00000 2.54320 R5 2.65826 0.00007 -0.00002 0.00008 0.00005 2.65831 R6 1.84615 -0.00001 0.00010 -0.00011 -0.00001 1.84614 R7 2.55575 -0.00005 -0.00002 -0.00005 -0.00007 2.55568 R8 2.53951 0.00003 -0.00003 0.00009 0.00006 2.53956 R9 2.73754 0.00004 -0.00013 0.00021 0.00009 2.73763 R10 2.48973 -0.00002 0.00003 -0.00004 -0.00001 2.48972 R11 2.56689 0.00005 -0.00007 0.00013 0.00005 2.56695 R12 2.49273 -0.00004 -0.00001 -0.00002 -0.00003 2.49270 R13 2.45743 0.00003 0.00002 0.00004 0.00007 2.45749 R14 2.61091 -0.00000 -0.00006 0.00005 -0.00001 2.61089 R15 2.18694 0.00007 -0.00005 0.00009 0.00004 2.18698 R16 2.04281 -0.00001 0.00000 -0.00001 -0.00001 2.04280 R17 2.04165 -0.00001 0.00003 -0.00006 -0.00002 2.04162 R18 2.93234 0.00002 -0.00021 0.00030 0.00009 2.93244 R19 2.05936 -0.00002 0.00007 -0.00013 -0.00005 2.05931 R20 2.05855 -0.00002 0.00009 -0.00013 -0.00004 2.05851 R21 2.95387 0.00006 -0.00024 0.00042 0.00018 2.95405 R22 2.88274 0.00001 -0.00009 0.00019 0.00010 2.88284 R23 2.90106 -0.00000 0.00001 -0.00001 0.00000 2.90106 R24 2.84769 -0.00003 -0.00009 0.00005 -0.00005 2.84764 R25 2.06328 -0.00002 0.00009 -0.00016 -0.00007 2.06321 R26 2.06216 -0.00000 0.00001 -0.00002 -0.00000 2.06216 R27 2.06339 -0.00001 0.00005 -0.00009 -0.00004 2.06335 R28 2.06214 -0.00000 -0.00003 0.00004 0.00001 2.06215 R29 2.57679 0.00001 0.00002 0.00000 0.00002 2.57681 R30 2.03952 -0.00000 -0.00002 0.00002 0.00001 2.03953 R31 2.78467 0.00003 -0.00002 0.00006 0.00004 2.78471 R32 2.71018 -0.00004 0.00011 -0.00020 -0.00009 2.71009 R33 2.64371 0.00003 -0.00010 0.00018 0.00008 2.64378 R34 2.64216 0.00004 -0.00014 0.00025 0.00011 2.64227 R35 2.61455 0.00001 0.00004 -0.00007 -0.00003 2.61452 R36 2.04834 -0.00001 0.00002 -0.00005 -0.00003 2.04831 R37 2.64208 0.00003 -0.00012 0.00021 0.00009 2.64217 R38 2.04783 -0.00001 -0.00000 0.00000 -0.00000 2.04783 R39 2.64053 0.00002 -0.00007 0.00012 0.00005 2.64058 R40 2.61632 0.00000 0.00006 -0.00008 -0.00003 2.61629 R41 2.04803 -0.00000 -0.00002 0.00003 0.00001 2.04805 R42 2.04627 -0.00001 0.00002 -0.00003 -0.00002 2.04625 R43 2.63143 0.00001 -0.00004 0.00006 0.00002 2.63144 R44 2.63188 -0.00003 -0.00000 -0.00001 -0.00002 2.63187 R45 2.61482 -0.00000 -0.00001 0.00004 0.00002 2.61484 R46 2.04328 0.00000 -0.00001 0.00002 0.00001 2.04329 R47 2.61337 0.00002 -0.00005 0.00009 0.00003 2.61340 R48 2.62503 -0.00002 0.00006 -0.00010 -0.00003 2.62500 R49 2.04675 0.00001 -0.00002 0.00004 0.00002 2.04677 R50 2.61180 0.00001 -0.00002 0.00002 -0.00000 2.61180 R51 2.04723 -0.00001 0.00001 -0.00002 -0.00001 2.04722 A1 1.56235 -0.00002 -0.00002 0.00001 -0.00001 1.56234 A2 1.86375 0.00005 0.00015 -0.00001 0.00013 1.86388 A3 1.90962 0.00005 0.00002 0.00006 0.00009 1.90971 A4 2.11230 -0.00005 0.00029 -0.00029 -0.00001 2.11229 A5 2.26091 0.00001 -0.00029 0.00023 -0.00006 2.26085 A6 1.79139 -0.00006 -0.00004 -0.00008 -0.00012 1.79127 A7 1.78805 -0.00006 0.00000 -0.00010 -0.00010 1.78795 A8 1.96078 -0.00003 0.00006 -0.00016 -0.00010 1.96068 A9 2.00651 0.00007 0.00002 0.00011 0.00014 2.00665 A10 2.12462 -0.00004 -0.00001 -0.00009 -0.00010 2.12451 A11 2.15203 -0.00003 -0.00001 -0.00002 -0.00003 2.15200 A12 1.92920 0.00000 -0.00001 0.00001 0.00000 1.92920 A13 2.14588 -0.00001 0.00011 -0.00018 -0.00007 2.14581 A14 2.20807 0.00001 -0.00010 0.00017 0.00007 2.20814 A15 1.96759 -0.00001 0.00009 -0.00008 0.00000 1.96759 A16 1.89835 0.00000 -0.00033 0.00035 0.00002 1.89837 A17 1.85621 0.00001 0.00010 0.00006 0.00016 1.85637 A18 1.92650 0.00001 -0.00009 0.00010 0.00001 1.92651 A19 1.91588 0.00000 0.00005 -0.00010 -0.00005 1.91583 A20 1.89691 -0.00001 0.00019 -0.00034 -0.00015 1.89676 A21 1.91558 0.00000 -0.00003 0.00002 -0.00001 1.91557 A22 1.92469 -0.00001 0.00017 -0.00026 -0.00009 1.92460 A23 1.86925 0.00002 0.00008 0.00011 0.00019 1.86944 A24 1.91214 0.00001 -0.00018 0.00020 0.00002 1.91217 A25 1.91402 -0.00003 0.00005 -0.00015 -0.00011 1.91391 A26 1.92778 0.00000 -0.00008 0.00007 -0.00001 1.92777 A27 1.94743 -0.00000 0.00017 -0.00025 -0.00009 1.94734 A28 1.93326 -0.00004 0.00000 -0.00030 -0.00030 1.93296 A29 1.88218 0.00003 -0.00022 0.00048 0.00027 1.88244 A30 1.90781 0.00004 -0.00028 0.00047 0.00018 1.90799 A31 1.90177 -0.00002 0.00014 -0.00017 -0.00003 1.90174 A32 1.89014 -0.00001 0.00020 -0.00023 -0.00002 1.89011 A33 1.92315 0.00003 -0.00007 0.00018 0.00011 1.92325 A34 1.92642 -0.00001 0.00007 -0.00014 -0.00007 1.92634 A35 1.93366 -0.00002 0.00005 -0.00009 -0.00004 1.93362 A36 1.89614 -0.00000 -0.00004 0.00003 -0.00000 1.89614 A37 1.89522 0.00000 -0.00006 0.00010 0.00004 1.89526 A38 1.88831 0.00000 0.00005 -0.00008 -0.00003 1.88828 A39 1.98316 0.00002 0.00003 0.00004 0.00006 1.98322 A40 2.14124 -0.00001 0.00026 -0.00009 0.00017 2.14141 A41 2.15843 -0.00001 -0.00029 0.00005 -0.00025 2.15818 A42 1.92817 0.00002 0.00005 -0.00005 -0.00000 1.92817 A43 2.10978 -0.00001 -0.00006 0.00002 -0.00004 2.10974 A44 2.24503 -0.00001 0.00001 0.00002 0.00002 2.24506 A45 1.99023 0.00000 -0.00011 0.00017 0.00006 1.99029 A46 2.08628 0.00001 0.00004 -0.00006 -0.00001 2.08627 A47 2.20660 -0.00001 0.00007 -0.00011 -0.00004 2.20656 A48 2.11257 -0.00000 0.00001 -0.00004 -0.00002 2.11255 A49 2.09401 0.00000 0.00006 -0.00008 -0.00003 2.09398 A50 2.07661 0.00000 -0.00007 0.00012 0.00005 2.07665 A51 2.10765 -0.00000 0.00005 -0.00008 -0.00003 2.10762 A52 2.09781 0.00001 -0.00008 0.00013 0.00005 2.09786 A53 2.07759 -0.00000 0.00003 -0.00005 -0.00002 2.07757 A54 2.08971 -0.00001 0.00007 -0.00013 -0.00006 2.08965 A55 2.09963 -0.00001 0.00007 -0.00011 -0.00005 2.09958 A56 2.09381 0.00002 -0.00014 0.00025 0.00011 2.09392 A57 2.09326 0.00000 0.00007 -0.00012 -0.00004 2.09321 A58 2.09483 -0.00003 0.00010 -0.00018 -0.00008 2.09475 A59 2.09509 0.00003 -0.00017 0.00030 0.00013 2.09522 A60 2.09005 -0.00002 0.00013 -0.00022 -0.00009 2.08996 A61 2.09359 0.00002 -0.00014 0.00025 0.00011 2.09369 A62 2.09954 0.00000 0.00002 -0.00003 -0.00001 2.09953 A63 2.10722 0.00001 -0.00001 0.00002 0.00001 2.10723 A64 2.08368 -0.00000 -0.00004 0.00006 0.00002 2.08370 A65 2.09226 -0.00001 0.00005 -0.00008 -0.00003 2.09223 A66 2.10568 0.00003 0.00000 0.00007 0.00008 2.10576 A67 2.13535 -0.00003 -0.00008 0.00006 -0.00002 2.13533 A68 2.04204 -0.00001 0.00007 -0.00012 -0.00005 2.04199 A69 2.09175 0.00001 -0.00006 0.00010 0.00004 2.09178 A70 2.09037 0.00001 0.00000 -0.00001 -0.00001 2.09036 A71 2.10107 -0.00001 0.00006 -0.00009 -0.00003 2.10104 A72 2.06840 -0.00000 -0.00002 0.00002 0.00000 2.06841 A73 2.07447 0.00002 -0.00005 0.00009 0.00005 2.07452 A74 2.14031 -0.00001 0.00006 -0.00011 -0.00005 2.14026 A75 2.06158 0.00001 -0.00004 0.00008 0.00003 2.06161 A76 2.09917 -0.00000 0.00004 -0.00006 -0.00002 2.09914 A77 2.12244 -0.00000 0.00001 -0.00002 -0.00001 2.12243 A78 2.07924 -0.00001 0.00003 -0.00006 -0.00003 2.07921 A79 2.12271 -0.00000 0.00001 -0.00002 -0.00001 2.12270 A80 2.08124 0.00001 -0.00004 0.00008 0.00004 2.08128 A81 2.07822 -0.00002 -0.00002 -0.00003 -0.00005 2.07817 A82 2.05351 0.00001 0.00008 -0.00009 -0.00001 2.05350 A83 2.15145 0.00002 -0.00006 0.00012 0.00006 2.15152 A84 3.14193 -0.00007 0.00022 -0.00105 -0.00083 3.14110 A85 3.14143 0.00005 0.00043 0.00149 0.00192 3.14335 D1 -0.00087 0.00005 0.00075 0.00057 0.00132 0.00045 D2 3.11276 0.00003 0.00029 0.00061 0.00090 3.11366 D3 0.00801 -0.00006 -0.00076 -0.00061 -0.00138 0.00664 D4 -3.11381 -0.00002 -0.00031 -0.00015 -0.00046 -3.11427 D5 1.26313 0.00001 0.00120 -0.00045 0.00075 1.26389 D6 -0.84502 -0.00000 0.00134 -0.00055 0.00078 -0.84423 D7 -2.94336 -0.00001 0.00129 -0.00056 0.00073 -2.94264 D8 0.00128 -0.00000 -0.00010 0.00004 -0.00006 0.00122 D9 3.11689 0.00000 0.00047 0.00004 0.00051 3.11739 D10 -0.00200 0.00000 0.00012 0.00000 0.00012 -0.00188 D11 -3.13511 0.00001 -0.00022 0.00031 0.00009 -3.13502 D12 -3.11472 -0.00000 -0.00054 0.00002 -0.00051 -3.11523 D13 0.03536 0.00000 -0.00087 0.00032 -0.00055 0.03481 D14 -1.56597 0.00001 0.00024 0.00067 0.00091 -1.56506 D15 2.57459 0.00000 0.00053 0.00034 0.00087 2.57547 D16 0.53443 0.00001 0.00042 0.00054 0.00095 0.53538 D17 1.54385 0.00001 0.00095 0.00066 0.00161 1.54545 D18 -0.59878 0.00001 0.00124 0.00033 0.00157 -0.59721 D19 -2.63895 0.00001 0.00113 0.00053 0.00165 -2.63729 D20 -0.00018 -0.00000 0.00006 -0.00008 -0.00002 -0.00020 D21 3.13427 0.00000 0.00006 0.00004 0.00010 3.13437 D22 -0.00097 0.00000 0.00001 0.00008 0.00009 -0.00088 D23 -3.13530 -0.00000 0.00001 -0.00004 -0.00003 -3.13532 D24 0.00175 -0.00000 -0.00008 -0.00005 -0.00013 0.00162 D25 3.13447 -0.00001 0.00028 -0.00036 -0.00009 3.13439 D26 -0.00653 -0.00004 -0.00051 -0.00037 -0.00088 -0.00741 D27 -3.11984 -0.00001 -0.00007 -0.00040 -0.00047 -3.12031 D28 0.01307 -0.00001 -0.00010 -0.00012 -0.00022 0.01285 D29 -3.14118 0.00000 0.00018 0.00004 0.00023 -3.14096 D30 0.92110 0.00001 0.00072 -0.00032 0.00040 0.92150 D31 3.03682 0.00000 0.00079 -0.00049 0.00030 3.03712 D32 -1.12782 -0.00000 0.00061 -0.00037 0.00024 -1.12758 D33 3.04790 0.00001 0.00029 0.00016 0.00044 3.04834 D34 -1.11957 0.00000 0.00036 -0.00002 0.00035 -1.11922 D35 0.99897 -0.00000 0.00018 0.00010 0.00028 0.99926 D36 -1.14468 0.00000 0.00050 -0.00027 0.00023 -1.14445 D37 0.97103 -0.00000 0.00057 -0.00044 0.00013 0.97117 D38 3.08958 -0.00001 0.00039 -0.00032 0.00007 3.08965 D39 -1.05336 -0.00001 0.00052 -0.00008 0.00044 -1.05292 D40 1.07637 0.00001 0.00027 0.00013 0.00040 1.07678 D41 -3.14131 -0.00001 0.00039 -0.00003 0.00036 -3.14095 D42 3.11961 -0.00002 0.00057 -0.00008 0.00049 3.12010 D43 -1.03384 0.00000 0.00032 0.00013 0.00045 -1.03338 D44 1.03167 -0.00001 0.00044 -0.00003 0.00041 1.03208 D45 1.00938 0.00001 0.00068 -0.00006 0.00062 1.01000 D46 3.13912 0.00003 0.00043 0.00015 0.00058 3.13970 D47 -1.07857 0.00001 0.00055 -0.00001 0.00054 -1.07803 D48 -0.01093 0.00000 0.00016 0.00027 0.00043 -0.01050 D49 -3.13642 0.00000 0.00043 -0.00013 0.00031 -3.13612 D50 2.06677 0.00000 0.00019 0.00027 0.00047 2.06724 D51 -1.05873 0.00000 0.00047 -0.00012 0.00035 -1.05838 D52 -2.10730 0.00000 -0.00005 0.00047 0.00042 -2.10688 D53 1.05039 0.00000 0.00022 0.00008 0.00030 1.05069 D54 1.00217 -0.00001 -0.00050 0.00064 0.00014 1.00231 D55 3.09639 -0.00001 -0.00055 0.00070 0.00016 3.09655 D56 -1.09556 -0.00002 -0.00041 0.00046 0.00005 -1.09552 D57 -1.14218 0.00001 -0.00042 0.00087 0.00045 -1.14172 D58 0.95205 0.00002 -0.00046 0.00093 0.00047 0.95252 D59 3.04328 0.00001 -0.00033 0.00069 0.00036 3.04364 D60 3.07850 0.00001 -0.00058 0.00097 0.00040 3.07889 D61 -1.11046 0.00001 -0.00062 0.00104 0.00041 -1.11005 D62 0.98077 0.00000 -0.00048 0.00079 0.00030 0.98107 D63 2.38718 0.00001 -0.00067 -0.00004 -0.00072 2.38646 D64 -0.78520 -0.00001 -0.00117 -0.00001 -0.00117 -0.78637 D65 -1.74325 0.00001 -0.00066 -0.00025 -0.00091 -1.74415 D66 1.36756 -0.00002 -0.00115 -0.00021 -0.00136 1.36620 D67 0.32652 0.00001 -0.00054 -0.00032 -0.00085 0.32566 D68 -2.84586 -0.00002 -0.00103 -0.00028 -0.00131 -2.84717 D69 -0.01344 0.00005 0.00066 0.00054 0.00120 -0.01224 D70 -3.14135 0.00003 0.00035 0.00037 0.00072 -3.14062 D71 3.10643 0.00001 0.00015 0.00004 0.00019 3.10662 D72 -0.02148 -0.00001 -0.00015 -0.00013 -0.00029 -0.02176 D73 2.84384 -0.00001 -0.00015 0.00026 0.00011 2.84395 D74 -0.29974 -0.00000 -0.00013 0.00028 0.00016 -0.29958 D75 -0.31213 0.00001 0.00017 0.00044 0.00062 -0.31151 D76 2.82749 0.00001 0.00019 0.00047 0.00066 2.82814 D77 3.12903 0.00000 0.00003 -0.00002 0.00002 3.12905 D78 -0.03047 0.00000 -0.00007 0.00017 0.00010 -0.03037 D79 -0.01060 -0.00000 0.00001 -0.00004 -0.00003 -0.01062 D80 3.11309 0.00000 -0.00009 0.00015 0.00006 3.11315 D81 -3.13222 -0.00000 -0.00002 -0.00002 -0.00004 -3.13226 D82 0.00178 -0.00000 0.00003 -0.00010 -0.00007 0.00171 D83 0.00743 0.00000 -0.00000 0.00001 0.00001 0.00743 D84 3.14143 -0.00000 0.00005 -0.00007 -0.00003 3.14141 D85 0.00656 0.00000 -0.00002 0.00007 0.00005 0.00661 D86 3.13908 0.00000 -0.00005 0.00010 0.00004 3.13912 D87 -3.11733 -0.00000 0.00008 -0.00011 -0.00003 -3.11736 D88 0.01519 -0.00000 0.00004 -0.00009 -0.00004 0.01515 D89 3.13899 -0.00000 -0.00002 -0.00007 -0.00009 3.13890 D90 0.00075 -0.00000 0.00001 -0.00007 -0.00006 0.00069 D91 0.00645 -0.00000 0.00001 -0.00009 -0.00008 0.00637 D92 -3.13180 -0.00000 0.00005 -0.00010 -0.00005 -3.13185 D93 3.14108 0.00000 0.00004 0.00004 0.00007 3.14115 D94 0.00271 0.00000 -0.00002 0.00010 0.00008 0.00279 D95 -0.00386 0.00000 -0.00000 0.00004 0.00004 -0.00382 D96 3.14096 0.00000 -0.00005 0.00010 0.00005 3.14101 D97 -0.00029 -0.00000 -0.00000 -0.00001 -0.00001 -0.00030 D98 -3.13425 0.00000 -0.00005 0.00007 0.00002 -3.13423 D99 3.13807 -0.00000 0.00005 -0.00007 -0.00002 3.13805 D100 0.00410 0.00000 -0.00000 0.00001 0.00001 0.00411 D101 -3.12629 0.00000 0.00004 -0.00013 -0.00009 -3.12638 D102 0.01444 0.00000 -0.00003 0.00007 0.00004 0.01448 D103 0.00004 -0.00000 -0.00022 0.00025 0.00003 0.00006 D104 3.14077 0.00000 -0.00029 0.00044 0.00015 3.14093 D105 -0.01238 0.00000 -0.00027 0.00054 0.00028 -0.01211 D106 3.12615 0.00000 0.00005 0.00000 0.00006 3.12621 D107 -3.13843 0.00000 -0.00000 0.00016 0.00016 -3.13827 D108 0.00010 0.00000 0.00032 -0.00038 -0.00006 0.00004 D109 3.14114 0.00000 0.00006 -0.00005 0.00001 3.14115 D110 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 -0.00009 D111 0.00041 -0.00000 0.00013 -0.00025 -0.00012 0.00029 D112 -3.14081 -0.00001 0.00008 -0.00022 -0.00014 -3.14095 D113 -3.14123 0.00000 0.00006 -0.00006 0.00000 -3.14123 D114 0.00027 -0.00000 0.00000 -0.00003 -0.00003 0.00024 D115 -0.00001 0.00000 0.00012 -0.00009 0.00002 0.00001 D116 3.14148 0.00000 0.00005 -0.00006 -0.00001 3.14147 D117 0.00015 -0.00000 -0.00003 -0.00003 -0.00005 0.00009 D118 -3.14089 -0.00000 -0.00002 -0.00006 -0.00008 -3.14097 D119 -3.14135 -0.00000 0.00004 -0.00006 -0.00002 -3.14137 D120 0.00080 -0.00000 0.00005 -0.00010 -0.00005 0.00075 D121 3.13838 -0.00000 0.00012 -0.00026 -0.00014 3.13824 D122 -0.00020 0.00000 -0.00019 0.00027 0.00007 -0.00012 D123 -0.00376 -0.00000 0.00011 -0.00022 -0.00011 -0.00387 D124 3.14085 0.00000 -0.00021 0.00031 0.00010 3.14095 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006653 0.000006 NO RMS Displacement 0.001153 0.000004 NO Predicted change in Energy=-4.670943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977990 7.924867 6.671561 2 9 0 -1.993332 10.818266 2.821992 3 9 0 2.362863 9.381501 -0.058820 4 8 0 1.084661 8.419772 4.465495 5 7 0 1.126464 11.194357 5.091548 6 7 0 2.137498 10.916034 5.945570 7 7 0 2.710490 12.612351 4.572142 8 7 0 -0.491635 7.381964 6.489476 9 7 0 3.768172 4.255896 11.992016 10 6 0 3.059400 11.789594 5.595129 11 6 0 1.489544 12.204956 4.283543 12 6 0 -0.102567 10.427759 5.114284 13 6 0 -0.055679 9.191499 4.177546 14 6 0 -1.350684 8.337880 4.372346 15 6 0 -1.366439 7.115968 3.443125 16 6 0 -1.477426 7.878686 5.801980 17 6 0 -2.193610 7.228713 8.033079 18 6 0 -0.874051 7.013615 7.765001 19 6 0 2.985531 4.724871 11.280064 20 6 0 0.121657 6.431701 8.682309 21 6 0 -0.113940 6.373722 10.060140 22 6 0 0.818615 5.812723 10.914434 23 6 0 2.014390 5.304337 10.398137 24 6 0 2.265001 5.364313 9.024770 25 6 0 1.323283 5.924456 8.178484 26 6 0 0.067252 9.650398 2.727875 27 6 0 1.176248 9.297636 1.963191 28 6 0 1.279425 9.738026 0.655491 29 6 0 0.315348 10.528177 0.056511 30 6 0 -0.796315 10.887429 0.807983 31 6 0 -0.896767 10.446275 2.113933 32 1 0 4.014911 11.840322 6.098114 33 1 0 0.841071 12.608219 3.519289 34 1 0 0.918437 7.979023 5.321362 35 1 0 -2.208064 8.972232 4.138825 36 1 0 -2.743788 7.002687 8.933658 37 1 0 -1.027051 6.784914 10.474911 38 1 0 0.629433 5.773777 11.980746 39 1 0 3.192603 4.970309 8.626156 40 1 0 1.512339 5.965830 7.113091 41 1 0 1.952392 8.681336 2.395513 42 1 0 0.435075 10.851558 -0.970233 43 1 0 -1.585769 11.503969 0.395341 44 1 0 -0.929083 11.082065 4.838090 45 1 0 -0.243301 10.104033 6.144821 46 1 0 -0.482548 6.499803 3.616032 47 1 0 -2.255817 6.509903 3.627227 48 1 0 -1.375608 7.425285 2.396681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915333 0.000000 3 F 8.714616 5.416623 0.000000 4 O 4.649386 4.234137 4.798766 0.000000 5 N 5.480196 3.876268 5.598341 2.844646 0.000000 6 N 5.970123 5.179774 6.201474 3.087137 1.352408 7 N 7.664129 5.329888 5.657301 4.498046 2.188522 8 N 2.551443 5.245351 7.417984 2.767354 4.371131 9 N 9.342339 12.662898 13.170777 9.010417 10.135942 10 C 7.248786 5.844986 6.184757 4.065879 2.084261 11 C 6.631791 4.023613 5.252686 3.811123 1.343879 12 C 4.117965 2.997014 5.825291 2.421250 1.448691 13 C 4.045290 2.870262 4.881828 1.406716 2.498860 14 C 2.846945 2.994814 5.874931 2.438501 3.848762 15 C 3.697866 3.806023 5.594994 2.958553 5.056196 16 C 1.734935 4.217537 7.166257 2.939941 4.275351 17 C 1.718608 6.330911 9.532826 4.989322 5.949944 18 C 2.540188 6.337310 8.791853 4.086632 5.350515 19 C 8.187910 11.552382 12.273639 7.981475 9.143747 20 C 3.985030 7.619610 9.493770 4.760390 6.048644 21 C 4.700139 8.699246 10.843184 6.076430 7.033067 22 C 6.072671 9.922204 11.641872 6.961055 7.934908 23 C 6.758580 10.191331 11.229098 6.765099 7.977508 24 C 6.291501 9.292656 9.932722 5.613912 7.124318 25 C 4.977290 7.977551 8.993612 4.479936 6.110627 26 C 5.272914 2.370397 3.620470 2.359849 3.015408 27 C 6.427358 3.618852 2.345979 2.653405 3.658776 28 C 7.589877 4.070821 1.345804 4.036318 4.671498 29 C 7.834678 3.614144 2.349571 4.947359 5.143277 30 C 6.922285 2.343899 3.605492 4.796332 4.705338 31 C 5.609007 1.357268 4.059531 3.682746 3.676857 32 H 8.034942 6.919289 6.832489 4.790822 3.126272 33 H 6.815852 3.424032 5.052765 4.300899 2.133648 34 H 4.124090 4.773526 5.744534 0.976933 3.230241 35 H 2.846842 2.277719 6.219413 3.354692 4.118810 36 H 2.454048 7.243915 10.611376 6.052241 6.878282 37 H 4.423927 8.704528 11.366322 6.576105 7.284326 38 H 6.769649 10.780007 12.687459 7.980446 8.780136 39 H 7.115200 9.735546 9.776292 5.801147 7.449910 40 H 4.918926 7.365419 7.989149 3.635175 5.618988 41 H 6.570045 4.507448 2.585047 2.259690 3.777040 42 H 8.866315 4.503247 2.590002 5.990216 6.110705 43 H 7.357934 2.554394 4.505866 5.762780 5.431982 44 H 4.186590 2.294966 6.140730 3.358839 2.074156 45 H 3.536205 3.822817 6.767519 2.724033 2.043146 46 H 4.194556 4.643500 5.468554 2.619925 5.177345 47 H 3.433894 4.390820 6.570024 3.938157 5.960551 48 H 4.592582 3.474880 4.881847 3.364806 5.265792 6 7 8 9 10 6 N 0.000000 7 N 2.256571 0.000000 8 N 4.438223 6.425474 0.000000 9 N 9.141994 11.225131 7.628643 0.000000 10 C 1.317504 1.358370 5.730349 9.908538 0.000000 11 C 2.200795 1.319079 5.661489 11.304878 2.087398 12 C 2.438717 3.602728 3.364430 10.018868 3.476182 13 C 3.303022 4.416970 2.968079 10.002397 4.296901 14 C 4.614036 5.899505 2.476687 10.046126 5.732222 15 C 5.742849 6.935868 3.180612 10.374381 6.786896 16 C 4.723746 6.438845 1.300450 8.885801 5.993394 17 C 6.059087 8.062992 2.302806 7.749430 7.371523 18 C 5.254391 7.374898 1.381625 6.857325 6.556702 19 C 8.216233 10.357809 6.488494 1.157299 9.068310 20 C 5.626953 7.861041 2.467315 5.383806 6.846023 21 C 6.529262 8.775877 3.729456 4.825777 7.703121 22 C 7.243815 9.488878 4.874374 3.504965 8.308978 23 C 7.164612 9.371971 5.086681 2.591415 8.137536 24 C 6.349751 8.518122 4.254136 3.506089 7.326509 25 C 5.528536 7.723858 2.875935 4.827484 6.639855 26 C 4.030051 4.377350 4.428068 11.341154 4.663717 27 C 4.404833 4.488637 5.190268 11.520180 4.790313 28 C 5.487160 5.064568 6.536288 12.836059 5.637133 29 C 6.176704 5.520092 7.206449 13.918325 6.308509 30 C 5.916323 5.426042 6.682850 13.780216 6.212665 31 C 4.910079 4.873087 5.357192 12.556233 5.438243 32 H 2.098156 2.150846 6.351304 9.608458 1.081004 33 H 3.229713 2.145517 6.157260 12.252197 3.146465 34 H 3.240645 5.023994 1.925947 8.153545 4.379397 35 H 5.091817 6.134362 3.316722 10.937634 6.148538 36 H 6.933247 8.957695 3.345156 7.700911 8.230264 37 H 6.898946 9.097852 4.065320 5.629538 8.096800 38 H 8.070962 10.294868 5.830704 3.486513 9.103346 39 H 6.606848 8.664195 4.894393 3.488650 7.463747 40 H 5.124300 7.215831 2.531845 5.640618 6.214003 41 H 4.198933 4.556897 4.941879 10.722614 4.596116 42 H 7.122551 6.244664 8.279138 14.920864 7.132389 43 H 6.709205 6.093605 7.438181 14.686120 6.978322 44 H 3.264659 3.957145 4.075436 10.947120 4.120886 45 H 2.523342 4.182088 2.755017 9.191426 3.748481 46 H 5.638660 6.962247 3.005823 9.657165 6.666641 47 H 6.640024 7.924452 3.473514 10.551714 7.745922 48 H 6.092771 6.952300 4.187393 11.339045 6.996181 11 12 13 14 15 11 C 0.000000 12 C 2.526535 0.000000 13 C 3.388197 1.551778 0.000000 14 C 4.798860 2.544771 1.563218 0.000000 15 C 5.895824 3.918942 2.562283 1.535177 0.000000 16 C 5.461243 2.976732 2.526584 1.506909 2.481583 17 C 7.237931 4.808921 4.825807 3.916854 4.665255 18 C 6.682601 4.390656 4.275832 3.673005 4.351039 19 C 10.350892 8.948526 8.924431 8.920379 9.277640 20 C 7.385847 5.361861 5.285907 4.937315 5.489235 21 C 8.363224 6.395063 6.522895 6.143162 6.775291 22 C 9.234691 7.469195 7.587237 7.340380 7.892615 23 C 9.234840 7.658333 7.621742 7.538983 7.942557 24 C 8.359125 6.821712 6.597611 6.600024 6.885522 25 C 7.392083 5.630462 5.346270 5.240362 5.574759 26 C 3.311915 2.515567 1.525532 2.537229 2.998398 27 C 3.732921 3.583564 2.536193 3.620848 3.662668 28 C 4.392341 4.718736 3.806057 4.763706 4.652600 29 C 4.696608 5.076003 4.348253 5.118544 5.093204 30 C 4.363547 4.385979 3.844305 4.417263 4.636047 31 C 3.673506 3.103740 2.557419 3.122787 3.616392 32 H 3.130992 4.462834 5.222504 6.635886 7.637239 33 H 1.080380 2.861620 3.593250 4.875171 5.919774 34 H 4.388820 2.661135 1.930625 2.485622 3.081120 35 H 4.913629 2.739196 2.163871 1.091804 2.153612 36 H 8.161389 5.770163 5.885357 4.952680 5.661791 37 H 8.604832 6.546855 6.811168 6.305373 7.047751 38 H 10.067115 8.327285 8.546352 8.269416 8.869947 39 H 8.608067 7.278403 6.939733 7.076502 7.228591 40 H 6.850807 5.148976 4.634763 4.619004 4.804043 41 H 4.024274 3.829434 2.732811 3.864730 3.816085 42 H 5.526821 6.122909 5.431047 6.168522 6.056221 43 H 5.006701 5.062267 4.689752 5.088807 5.347115 44 H 2.723631 1.089738 2.184810 2.815176 4.226953 45 H 3.298634 1.089317 2.176716 2.736286 4.182001 46 H 6.073178 4.221135 2.782578 2.168916 1.091248 47 H 6.847782 4.711414 3.512038 2.171628 1.091879 48 H 5.883417 4.245097 2.834291 2.176397 1.091240 16 17 18 19 20 16 C 0.000000 17 C 2.431705 0.000000 18 C 2.228422 1.363587 0.000000 19 C 7.737826 6.605728 5.700034 0.000000 20 C 3.598212 2.533217 1.473605 4.226509 0.000000 21 C 4.717620 3.027377 2.500978 3.716671 1.399030 22 C 5.973039 4.402355 3.771762 2.452067 2.418939 23 C 6.320183 5.196536 4.265926 1.434117 2.792392 24 C 5.542040 4.933422 3.763092 2.452428 2.418785 25 C 4.160620 3.753767 2.487069 3.717778 1.398228 26 C 3.869769 6.254698 5.762926 10.291603 6.768918 27 C 4.877674 7.244303 6.563648 10.535075 7.380534 28 C 6.127293 8.531555 7.912333 11.871144 8.757969 29 C 6.576036 8.989270 8.554977 12.914193 9.551074 30 C 5.869962 8.218312 7.963201 12.725720 9.094020 31 C 4.531155 6.860816 6.611977 11.481492 7.765150 32 H 6.778497 7.972249 7.069480 8.862385 7.147634 33 H 5.740609 7.650011 7.229613 11.268341 8.082308 34 H 2.445654 4.195380 3.180628 7.097078 3.784842 35 H 2.120320 4.266765 4.331850 9.798510 5.703082 36 H 3.489764 1.079271 2.204948 6.596905 2.932571 37 H 4.820318 2.742327 2.723844 4.581797 2.158173 38 H 6.859057 5.066605 4.644370 2.672519 3.401528 39 H 6.184157 5.870555 4.631885 2.673265 3.401401 40 H 3.783745 4.021854 2.686577 4.590636 2.147901 41 H 4.900195 7.147139 6.292970 9.780400 6.923601 42 H 7.639273 10.054582 9.630573 13.932369 10.620967 43 H 6.510465 8.773958 8.659198 13.613602 9.864940 44 H 3.389896 5.162877 5.012197 9.860890 6.124374 45 H 2.567640 3.954325 3.545915 8.107495 4.478623 46 H 2.769380 4.792635 4.198955 8.597403 5.102632 47 H 2.684960 4.464537 4.391375 9.445844 5.586801 48 H 3.436858 5.698838 5.407392 10.257985 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383545 0.000000 23 C 2.405746 1.398176 0.000000 24 C 2.783929 2.421557 1.397334 0.000000 25 C 2.409995 2.784348 2.406042 1.384483 0.000000 26 C 8.033152 9.072598 9.028428 7.927894 6.720818 27 C 8.704851 9.612350 9.370018 8.156120 7.073177 28 C 10.085010 10.993919 10.729256 9.494501 8.434492 29 C 10.840496 11.848345 11.710016 10.530731 9.390241 30 C 10.317053 11.423703 11.447359 10.363013 9.134992 31 C 8.963298 10.092629 10.175579 9.142362 7.883797 32 H 7.913834 8.351359 8.075356 7.318892 6.824241 33 H 9.086458 10.043278 10.101580 9.209346 8.161698 34 H 5.108699 5.998773 5.841978 4.729183 3.542357 35 H 6.797027 8.065492 8.394138 7.543066 6.170753 36 H 2.929276 4.246198 5.260166 5.270724 4.274802 37 H 1.083921 2.131858 3.383543 3.867638 3.396768 38 H 2.145057 1.083664 2.154793 3.403020 3.867988 39 H 3.867700 3.403189 2.153991 1.083779 2.145965 40 H 3.390613 3.867158 3.388386 2.140757 1.082828 41 H 8.266880 9.060155 8.686193 7.419394 6.437307 42 H 11.917279 12.914421 12.747774 11.548098 10.429011 43 H 11.040564 12.199290 12.306605 11.269022 10.008540 44 H 7.078329 8.230575 8.541680 7.773232 6.544640 45 H 5.409406 6.503247 6.798894 6.086923 4.904981 46 H 6.455872 7.445251 7.325352 6.171936 4.940447 47 H 6.781485 7.939872 8.095262 7.133277 5.819505 48 H 7.837486 8.942431 8.945043 7.837933 6.554826 26 27 28 29 30 26 C 0.000000 27 C 1.392499 0.000000 28 C 2.402461 1.383716 0.000000 29 C 2.822806 2.427099 1.382954 0.000000 30 C 2.441716 2.784412 2.377620 1.389088 0.000000 31 C 1.392724 2.374760 2.713759 2.389334 1.382105 32 H 5.633675 5.623242 6.443965 7.204822 7.213972 33 H 3.158138 3.673384 4.078174 4.073548 3.604626 34 H 3.200654 3.616976 4.999476 5.880524 5.636470 35 H 2.761838 4.036438 4.988250 5.045181 4.093351 36 H 7.309177 8.319908 9.601894 10.029513 9.214688 37 H 8.332170 9.144270 10.510077 11.151552 10.503969 38 H 10.047879 10.633344 12.016621 12.840964 12.369836 39 H 8.152347 8.196740 9.482767 10.611659 10.585254 40 H 5.907151 6.142910 7.482266 8.487821 8.325046 41 H 2.145529 1.081262 2.144098 3.400245 3.865551 42 H 3.905647 3.401321 2.143796 1.083104 2.163252 43 H 3.407187 3.867143 3.375733 2.163613 1.083344 44 H 2.737766 3.985179 4.917122 4.971811 4.036988 45 H 3.460888 4.489034 5.708363 6.128581 5.422303 46 H 3.319240 3.648473 4.728154 5.434577 5.218702 47 H 4.008515 4.724356 5.634708 5.958811 5.407497 48 H 2.672576 3.194617 3.928068 4.238356 3.853049 31 32 33 34 35 31 C 0.000000 32 H 6.476237 0.000000 33 H 3.109519 4.160921 0.000000 34 H 4.435076 5.010102 4.968189 0.000000 35 H 2.827099 7.126722 4.785546 3.487100 0.000000 36 H 7.859926 8.781972 8.578379 5.235819 5.211193 37 H 9.128444 8.374656 9.261826 5.636478 6.806257 38 H 11.023408 9.103284 10.878908 7.020971 8.931810 39 H 9.440244 7.366428 9.484063 5.014564 8.082000 40 H 7.132303 6.465500 7.582040 2.759702 5.632593 41 H 3.363332 5.286060 4.233003 3.181650 4.520304 42 H 3.383805 7.984636 4.838027 6.933200 6.051489 43 H 2.132370 8.000149 4.107065 6.554539 4.561865 44 H 2.797553 5.158071 2.683622 3.643590 2.564402 45 H 4.097829 4.598832 3.786849 2.558005 3.027422 46 H 4.242938 7.410061 6.250926 2.656878 3.060004 47 H 4.430813 8.593060 6.840455 3.886425 2.515368 48 H 3.071745 7.889921 5.747758 3.758062 2.474084 36 37 38 39 40 36 H 0.000000 37 H 2.317341 0.000000 38 H 4.708884 2.456395 0.000000 39 H 6.282185 4.951380 4.297520 0.000000 40 H 4.743854 4.291997 4.950806 2.470570 0.000000 41 H 8.223096 8.817605 10.103505 7.357360 5.461058 42 H 11.090809 12.233835 13.912207 11.588086 9.506364 43 H 9.721389 11.143580 13.113499 11.544170 9.241072 44 H 6.058725 7.088642 9.034624 8.288021 6.108357 45 H 4.862961 5.511850 7.319208 6.657146 4.598320 46 H 5.800279 6.886362 8.469478 6.399017 4.061295 47 H 5.351557 6.962490 8.868361 7.552808 5.162001 48 H 6.691978 8.111064 9.929853 8.105665 5.719682 41 42 43 44 45 41 H 0.000000 42 H 4.282565 0.000000 43 H 4.948386 2.524726 0.000000 44 H 4.475777 5.970819 4.510794 0.000000 45 H 4.571919 7.186305 6.067830 1.770420 0.000000 46 H 3.489654 6.388555 6.052407 4.763396 4.409364 47 H 4.892981 6.872227 5.986213 4.912339 4.827657 48 H 3.557140 5.133618 4.548098 4.419491 4.744087 46 47 48 46 H 0.000000 47 H 1.773333 0.000000 48 H 1.772256 1.768314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300572 0.0724605 0.0654774 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5103803408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000160 0.000325 -0.000418 Rot= 1.000000 -0.000012 0.000005 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3603 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636865 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008177 0.000028547 0.000007321 2 9 0.000003462 -0.000013766 -0.000001834 3 9 0.000011580 -0.000004162 -0.000004725 4 8 0.000005287 -0.000012325 -0.000015217 5 7 0.000007579 0.000033268 -0.000017714 6 7 0.000004713 -0.000003772 0.000011579 7 7 0.000004687 0.000026086 -0.000015364 8 7 -0.000015821 -0.000006112 0.000016857 9 7 0.000034125 0.000027616 0.000016083 10 6 -0.000022547 -0.000033423 0.000009799 11 6 0.000016916 -0.000003043 0.000000220 12 6 -0.000008008 -0.000027237 0.000011925 13 6 0.000013159 0.000029493 -0.000018320 14 6 -0.000046793 -0.000030505 -0.000016879 15 6 0.000024340 0.000006911 -0.000001668 16 6 0.000017534 0.000000145 -0.000014973 17 6 0.000000588 -0.000013454 -0.000026392 18 6 0.000011435 0.000006508 0.000010334 19 6 -0.000053804 -0.000065207 -0.000020921 20 6 0.000002312 0.000000790 0.000004833 21 6 -0.000006054 -0.000002344 -0.000019577 22 6 0.000026109 -0.000009622 0.000012520 23 6 0.000006968 0.000034027 0.000004661 24 6 0.000017590 -0.000008332 0.000013386 25 6 -0.000017794 0.000006264 0.000001254 26 6 -0.000020478 0.000003030 0.000018830 27 6 -0.000004594 0.000009665 -0.000009794 28 6 0.000002451 -0.000000151 0.000020732 29 6 -0.000015948 -0.000001644 0.000003525 30 6 0.000003849 0.000003872 -0.000014608 31 6 0.000007558 -0.000001714 0.000033325 32 1 -0.000000176 0.000000596 -0.000002708 33 1 -0.000008156 -0.000000696 0.000006612 34 1 0.000013248 0.000006289 0.000010092 35 1 -0.000003692 -0.000001339 0.000002028 36 1 0.000002010 -0.000000968 -0.000004087 37 1 0.000001901 -0.000004097 -0.000003531 38 1 0.000003534 -0.000000505 -0.000006560 39 1 -0.000006860 0.000002759 0.000003847 40 1 -0.000007251 0.000000753 0.000001241 41 1 0.000006747 -0.000005776 -0.000003167 42 1 0.000000573 0.000002099 -0.000001906 43 1 0.000004143 0.000000647 0.000000382 44 1 0.000009574 0.000002627 -0.000003924 45 1 0.000002420 0.000012205 0.000000330 46 1 -0.000009789 -0.000003225 -0.000005362 47 1 -0.000008039 0.000001063 -0.000000686 48 1 -0.000002407 0.000008161 0.000008199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065207 RMS 0.000015090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076056 RMS 0.000009770 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.87D-07 DEPred=-4.67D-07 R= 6.14D-01 Trust test= 6.14D-01 RLast= 6.23D-03 DXMaxT set to 9.50D-02 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00301 0.00336 0.00750 0.00961 Eigenvalues --- 0.01057 0.01115 0.01292 0.01565 0.01612 Eigenvalues --- 0.01809 0.01812 0.01970 0.02116 0.02126 Eigenvalues --- 0.02150 0.02181 0.02184 0.02212 0.02213 Eigenvalues --- 0.02226 0.02228 0.02238 0.02244 0.02248 Eigenvalues --- 0.02263 0.02271 0.02277 0.02291 0.02302 Eigenvalues --- 0.02323 0.02402 0.02486 0.02529 0.02573 Eigenvalues --- 0.03093 0.04414 0.04558 0.04779 0.05128 Eigenvalues --- 0.05413 0.05541 0.05617 0.05850 0.06057 Eigenvalues --- 0.06948 0.08034 0.08393 0.09607 0.12752 Eigenvalues --- 0.15615 0.15836 0.15971 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16021 0.16123 0.16336 0.17288 Eigenvalues --- 0.18708 0.19227 0.20833 0.21987 0.22033 Eigenvalues --- 0.22351 0.22892 0.23180 0.23496 0.23689 Eigenvalues --- 0.23790 0.24335 0.24665 0.24909 0.24991 Eigenvalues --- 0.24994 0.25017 0.25181 0.25344 0.25854 Eigenvalues --- 0.26378 0.27802 0.28977 0.29624 0.30536 Eigenvalues --- 0.30739 0.32791 0.33455 0.34573 0.34646 Eigenvalues --- 0.34697 0.34747 0.34943 0.35043 0.35391 Eigenvalues --- 0.35469 0.35533 0.35575 0.35595 0.35614 Eigenvalues --- 0.35651 0.35839 0.35932 0.36098 0.36292 Eigenvalues --- 0.38440 0.40192 0.40315 0.42178 0.42794 Eigenvalues --- 0.43341 0.43518 0.44415 0.46080 0.46573 Eigenvalues --- 0.47022 0.47085 0.47233 0.47328 0.47677 Eigenvalues --- 0.48210 0.48570 0.49275 0.50564 0.52358 Eigenvalues --- 0.52406 0.53252 0.54070 0.55957 0.60169 Eigenvalues --- 0.64478 0.65086 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.12534489D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93213 0.29422 -0.06565 -0.08263 -0.05598 RFO-DIIS coefs: -0.04722 0.01254 0.00592 0.00419 0.00247 Iteration 1 RMS(Cart)= 0.00115907 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27855 0.00000 -0.00004 0.00002 -0.00001 3.27854 R2 3.24770 -0.00000 0.00000 -0.00001 -0.00001 3.24769 R3 2.56487 -0.00001 0.00003 -0.00003 -0.00000 2.56486 R4 2.54320 0.00001 -0.00004 0.00004 -0.00000 2.54320 R5 2.65831 0.00002 -0.00009 0.00011 0.00002 2.65833 R6 1.84614 0.00000 -0.00002 0.00001 -0.00001 1.84612 R7 2.55568 -0.00000 0.00003 -0.00006 -0.00003 2.55565 R8 2.53956 -0.00000 -0.00000 0.00003 0.00003 2.53959 R9 2.73763 0.00001 -0.00003 0.00006 0.00002 2.73765 R10 2.48972 -0.00002 0.00002 -0.00004 -0.00002 2.48971 R11 2.56695 0.00002 -0.00002 0.00006 0.00004 2.56699 R12 2.49270 -0.00000 0.00003 -0.00005 -0.00002 2.49268 R13 2.45749 0.00001 0.00003 0.00001 0.00004 2.45753 R14 2.61089 0.00000 0.00000 -0.00001 -0.00001 2.61088 R15 2.18698 0.00002 -0.00000 0.00003 0.00002 2.18700 R16 2.04280 -0.00000 0.00002 -0.00002 -0.00001 2.04280 R17 2.04162 0.00000 0.00000 -0.00001 -0.00000 2.04162 R18 2.93244 0.00000 0.00002 0.00001 0.00003 2.93247 R19 2.05931 -0.00000 -0.00002 -0.00001 -0.00002 2.05928 R20 2.05851 -0.00000 0.00000 -0.00001 -0.00001 2.05850 R21 2.95405 0.00003 0.00003 0.00010 0.00013 2.95418 R22 2.88284 -0.00004 0.00008 -0.00011 -0.00003 2.88280 R23 2.90106 -0.00001 -0.00000 -0.00002 -0.00002 2.90105 R24 2.84764 -0.00000 0.00005 -0.00008 -0.00003 2.84762 R25 2.06321 0.00000 -0.00000 -0.00002 -0.00002 2.06319 R26 2.06216 -0.00001 -0.00000 -0.00001 -0.00001 2.06215 R27 2.06335 0.00001 -0.00002 0.00001 -0.00000 2.06335 R28 2.06215 -0.00001 0.00002 -0.00003 -0.00001 2.06214 R29 2.57681 -0.00000 -0.00000 0.00001 0.00001 2.57681 R30 2.03953 -0.00000 0.00001 -0.00001 -0.00000 2.03952 R31 2.78471 0.00001 -0.00002 0.00005 0.00004 2.78475 R32 2.71009 -0.00000 -0.00002 -0.00002 -0.00003 2.71006 R33 2.64378 -0.00001 0.00002 -0.00001 0.00002 2.64380 R34 2.64227 -0.00001 0.00003 -0.00001 0.00002 2.64229 R35 2.61452 0.00002 -0.00004 0.00005 0.00001 2.61454 R36 2.04831 -0.00000 0.00000 -0.00002 -0.00001 2.04830 R37 2.64217 -0.00002 0.00004 -0.00003 0.00001 2.64218 R38 2.04783 -0.00001 0.00001 -0.00002 -0.00001 2.04782 R39 2.64058 -0.00001 0.00002 -0.00001 0.00001 2.64058 R40 2.61629 0.00002 -0.00003 0.00005 0.00001 2.61631 R41 2.04805 -0.00001 0.00002 -0.00003 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63144 0.00000 -0.00000 0.00001 0.00001 2.63145 R44 2.63187 -0.00003 0.00002 -0.00006 -0.00004 2.63182 R45 2.61484 -0.00002 0.00003 -0.00004 -0.00001 2.61484 R46 2.04329 0.00001 -0.00001 0.00002 0.00001 2.04330 R47 2.61340 0.00001 0.00000 0.00002 0.00002 2.61343 R48 2.62500 -0.00000 -0.00000 -0.00001 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61180 0.00001 -0.00002 0.00003 0.00001 2.61181 R51 2.04722 -0.00000 0.00000 -0.00001 -0.00001 2.04721 A1 1.56234 -0.00001 0.00007 -0.00009 -0.00002 1.56232 A2 1.86388 0.00002 -0.00016 0.00029 0.00013 1.86401 A3 1.90971 0.00001 -0.00011 0.00015 0.00004 1.90975 A4 2.11229 -0.00002 0.00018 -0.00021 -0.00003 2.11226 A5 2.26085 0.00001 -0.00006 0.00006 -0.00000 2.26085 A6 1.79127 -0.00001 0.00021 -0.00026 -0.00005 1.79122 A7 1.78795 -0.00002 0.00017 -0.00021 -0.00005 1.78791 A8 1.96068 0.00001 -0.00000 -0.00001 -0.00002 1.96066 A9 2.00665 0.00001 -0.00024 0.00029 0.00006 2.00670 A10 2.12451 -0.00000 0.00011 -0.00014 -0.00003 2.12448 A11 2.15200 -0.00001 0.00013 -0.00015 -0.00002 2.15198 A12 1.92920 0.00000 -0.00003 0.00003 -0.00000 1.92920 A13 2.14581 -0.00001 -0.00002 -0.00004 -0.00006 2.14575 A14 2.20814 0.00001 0.00006 0.00001 0.00006 2.20820 A15 1.96759 0.00000 -0.00007 0.00006 -0.00001 1.96758 A16 1.89837 -0.00001 -0.00001 -0.00006 -0.00007 1.89830 A17 1.85637 -0.00000 0.00014 -0.00005 0.00009 1.85647 A18 1.92651 0.00000 -0.00005 0.00002 -0.00003 1.92648 A19 1.91583 0.00001 0.00004 0.00003 0.00007 1.91590 A20 1.89676 0.00000 -0.00004 -0.00000 -0.00004 1.89672 A21 1.91557 -0.00000 0.00003 0.00002 0.00005 1.91562 A22 1.92460 0.00001 -0.00004 0.00009 0.00005 1.92466 A23 1.86944 -0.00000 0.00001 0.00004 0.00005 1.86949 A24 1.91217 0.00001 0.00005 -0.00002 0.00003 1.91219 A25 1.91391 -0.00000 -0.00001 -0.00010 -0.00011 1.91380 A26 1.92777 -0.00001 -0.00005 -0.00002 -0.00007 1.92770 A27 1.94734 -0.00001 -0.00009 0.00007 -0.00003 1.94732 A28 1.93296 0.00001 0.00006 -0.00015 -0.00010 1.93287 A29 1.88244 -0.00000 -0.00002 0.00007 0.00005 1.88250 A30 1.90799 0.00001 0.00003 0.00011 0.00014 1.90813 A31 1.90174 -0.00000 -0.00003 -0.00001 -0.00004 1.90170 A32 1.89011 -0.00001 0.00005 -0.00009 -0.00004 1.89007 A33 1.92325 0.00002 -0.00007 0.00017 0.00011 1.92336 A34 1.92634 -0.00000 0.00001 -0.00005 -0.00004 1.92630 A35 1.93362 -0.00002 0.00004 -0.00012 -0.00008 1.93354 A36 1.89614 -0.00000 0.00001 -0.00000 0.00001 1.89614 A37 1.89526 0.00000 -0.00001 0.00004 0.00003 1.89529 A38 1.88828 0.00000 0.00002 -0.00004 -0.00002 1.88827 A39 1.98322 -0.00000 -0.00004 0.00007 0.00002 1.98324 A40 2.14141 -0.00003 0.00017 -0.00014 0.00002 2.14143 A41 2.15818 0.00003 -0.00012 0.00007 -0.00004 2.15814 A42 1.92817 0.00002 -0.00008 0.00011 0.00003 1.92820 A43 2.10974 -0.00001 0.00003 -0.00006 -0.00003 2.10971 A44 2.24506 -0.00001 0.00005 -0.00006 -0.00001 2.24505 A45 1.99029 -0.00002 0.00006 -0.00007 -0.00002 1.99027 A46 2.08627 0.00001 -0.00004 0.00005 0.00002 2.08629 A47 2.20656 0.00000 -0.00002 0.00002 -0.00000 2.20655 A48 2.11255 0.00001 -0.00001 0.00003 0.00002 2.11257 A49 2.09398 0.00000 -0.00002 0.00001 -0.00001 2.09397 A50 2.07665 -0.00001 0.00003 -0.00005 -0.00001 2.07664 A51 2.10762 0.00001 -0.00002 0.00003 0.00001 2.10763 A52 2.09786 -0.00000 0.00002 -0.00002 0.00000 2.09787 A53 2.07757 -0.00000 -0.00000 -0.00000 -0.00001 2.07756 A54 2.08965 0.00000 -0.00001 -0.00001 -0.00002 2.08963 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D80 3.11315 0.00000 -0.00000 0.00006 0.00005 3.11320 D81 -3.13226 -0.00000 0.00001 -0.00003 -0.00002 -3.13228 D82 0.00171 -0.00000 0.00001 -0.00004 -0.00003 0.00168 D83 0.00743 -0.00000 0.00001 -0.00003 -0.00002 0.00741 D84 3.14141 -0.00000 0.00000 -0.00003 -0.00003 3.14137 D85 0.00661 -0.00000 0.00001 -0.00004 -0.00004 0.00658 D86 3.13912 -0.00000 0.00002 -0.00002 0.00001 3.13913 D87 -3.11736 -0.00000 -0.00000 -0.00006 -0.00006 -3.11742 D88 0.01515 -0.00000 0.00001 -0.00003 -0.00002 0.01513 D89 3.13890 0.00000 0.00004 0.00003 0.00007 3.13898 D90 0.00069 0.00000 0.00001 0.00003 0.00003 0.00072 D91 0.00637 0.00000 0.00002 0.00001 0.00003 0.00640 D92 -3.13185 0.00000 -0.00001 -0.00000 -0.00001 -3.13186 D93 3.14115 -0.00000 -0.00005 -0.00002 -0.00006 3.14108 D94 0.00279 -0.00000 -0.00003 -0.00001 -0.00004 0.00275 D95 -0.00382 -0.00000 -0.00002 -0.00001 -0.00003 -0.00385 D96 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D97 -0.00030 0.00000 0.00001 0.00001 0.00002 -0.00028 D98 -3.13423 0.00000 0.00001 0.00002 0.00003 -3.13420 D99 3.13805 -0.00000 -0.00001 0.00000 -0.00001 3.13804 D100 0.00411 0.00000 -0.00001 0.00001 0.00000 0.00411 D101 -3.12638 0.00000 -0.00012 0.00009 -0.00003 -3.12641 D102 0.01448 0.00000 -0.00015 0.00018 0.00002 0.01451 D103 0.00006 0.00000 0.00009 -0.00009 0.00000 0.00006 D104 3.14093 0.00000 0.00006 -0.00000 0.00005 3.14098 D105 -0.01211 -0.00001 0.00003 -0.00009 -0.00006 -0.01217 D106 3.12621 0.00000 0.00010 -0.00004 0.00006 3.12627 D107 -3.13827 -0.00001 -0.00018 0.00009 -0.00009 -3.13837 D108 0.00004 0.00000 -0.00011 0.00015 0.00003 0.00008 D109 3.14115 -0.00000 -0.00004 0.00005 0.00001 3.14115 D110 -0.00009 -0.00000 0.00001 -0.00006 -0.00006 -0.00015 D111 0.00029 -0.00000 -0.00000 -0.00004 -0.00005 0.00024 D112 -3.14095 -0.00000 0.00004 -0.00015 -0.00011 -3.14106 D113 -3.14123 0.00000 -0.00004 0.00006 0.00002 -3.14121 D114 0.00024 -0.00000 0.00004 -0.00007 -0.00003 0.00021 D115 0.00001 0.00000 -0.00009 0.00017 0.00008 0.00009 D116 3.14147 0.00000 -0.00001 0.00004 0.00003 3.14151 D117 0.00009 -0.00000 0.00007 -0.00011 -0.00004 0.00005 D118 -3.14097 0.00000 0.00010 -0.00013 -0.00003 -3.14100 D119 -3.14137 0.00000 -0.00001 0.00001 0.00000 -3.14137 D120 0.00075 0.00000 0.00002 -0.00000 0.00002 0.00077 D121 3.13824 0.00001 0.00010 0.00001 0.00011 3.13835 D122 -0.00012 -0.00000 0.00003 -0.00004 -0.00001 -0.00013 D123 -0.00387 0.00001 0.00007 0.00003 0.00010 -0.00377 D124 3.14095 -0.00000 0.00000 -0.00003 -0.00002 3.14093 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004982 0.000006 NO RMS Displacement 0.001159 0.000004 NO Predicted change in Energy=-1.529224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977440 7.926539 6.672155 2 9 0 -1.993595 10.816960 2.821912 3 9 0 2.363653 9.382334 -0.058387 4 8 0 1.085181 8.419943 4.465854 5 7 0 1.126311 11.195193 5.090784 6 7 0 2.138088 10.917180 5.944001 7 7 0 2.709040 12.614419 4.570778 8 7 0 -0.491530 7.381610 6.489649 9 7 0 3.767981 4.254881 11.991881 10 6 0 3.059184 11.791425 5.593183 11 6 0 1.488148 12.206369 4.282921 12 6 0 -0.102327 10.427964 5.114280 13 6 0 -0.055240 9.191518 4.177768 14 6 0 -1.350260 8.337792 4.372539 15 6 0 -1.365765 7.115755 3.443494 16 6 0 -1.477100 7.878995 5.802275 17 6 0 -2.193274 7.230137 8.033663 18 6 0 -0.873955 7.013858 7.765338 19 6 0 2.984515 4.722610 11.279999 20 6 0 0.121475 6.431303 8.682571 21 6 0 -0.114000 6.373481 10.060438 22 6 0 0.818305 5.811911 10.914642 23 6 0 2.013687 5.302743 10.398192 24 6 0 2.264201 5.362538 9.024796 25 6 0 1.322726 5.923270 8.178618 26 6 0 0.067644 9.650319 2.728080 27 6 0 1.176898 9.298070 1.963524 28 6 0 1.279964 9.738365 0.655786 29 6 0 0.315456 10.527884 0.056636 30 6 0 -0.796445 10.886643 0.807975 31 6 0 -0.896737 10.445597 2.113980 32 1 0 4.015035 11.842526 6.095478 33 1 0 0.838791 12.609506 3.519356 34 1 0 0.919084 7.979209 5.321746 35 1 0 -2.207686 8.971983 4.138798 36 1 0 -2.743438 7.004760 8.934409 37 1 0 -1.026812 6.785218 10.475307 38 1 0 0.629208 5.773091 11.980969 39 1 0 3.191492 4.967928 8.626071 40 1 0 1.511651 5.964501 7.113202 41 1 0 1.953326 8.682192 2.395955 42 1 0 0.435084 10.851195 -0.970147 43 1 0 -1.586198 11.502694 0.395186 44 1 0 -0.929239 11.081815 4.838243 45 1 0 -0.242555 10.104461 6.144949 46 1 0 -0.482012 6.499491 3.616716 47 1 0 -2.255279 6.509826 3.627371 48 1 0 -1.374604 7.425003 2.397031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913945 0.000000 3 F 8.714747 5.416631 0.000000 4 O 4.649312 4.234040 4.798900 0.000000 5 N 5.479563 3.876166 5.597450 2.845038 0.000000 6 N 5.970157 5.179603 6.199621 3.087025 1.352391 7 N 7.663424 5.329556 5.656398 4.499062 2.188525 8 N 2.551471 5.245010 7.418339 2.767653 4.372373 9 N 9.342445 12.662740 13.170873 9.010342 10.137628 10 C 7.248611 5.844664 6.182857 4.066257 2.084201 11 C 6.630751 4.023375 5.252489 3.812200 1.343892 12 C 4.117083 2.997193 5.825022 2.421317 1.448705 13 C 4.044922 2.870127 4.881850 1.406727 2.498875 14 C 2.846942 2.994094 5.875145 2.438612 3.848899 15 C 3.698529 3.805188 5.595455 2.958591 5.056266 16 C 1.734928 4.216749 7.166504 2.940056 4.275645 17 C 1.718603 6.329891 9.533038 4.989305 5.949946 18 C 2.540214 6.336769 8.792182 4.086794 5.351436 19 C 8.187936 11.552572 12.274262 7.981874 9.146236 20 C 3.985070 7.619373 9.494224 4.760685 6.050229 21 C 4.700185 8.699060 10.843551 6.076629 7.034539 22 C 6.072729 9.922177 11.642311 6.961317 7.936745 23 C 6.758626 10.191415 11.229675 6.765479 7.979786 24 C 6.291568 9.292756 9.933422 5.614425 7.126788 25 C 4.977343 7.977499 8.994271 4.480449 6.112812 26 C 5.272541 2.370351 3.620480 2.359886 3.014927 27 C 6.427350 3.618823 2.345979 2.653521 3.658059 28 C 7.589789 4.070830 1.345802 4.036433 4.670671 29 C 7.834236 3.614143 2.349601 4.947432 5.142512 30 C 6.921529 2.343921 3.605517 4.796373 4.704748 31 C 5.608203 1.357268 4.059539 3.682741 3.676409 32 H 8.035061 6.918935 6.830056 4.791012 3.126208 33 H 6.814246 3.423750 5.053721 4.302209 2.133621 34 H 4.124230 4.773437 5.744682 0.976927 3.230919 35 H 2.846642 2.276832 6.219477 3.354800 4.118795 36 H 2.454023 7.242773 10.611580 6.052194 6.878092 37 H 4.423972 8.704256 11.366573 6.576197 7.285390 38 H 6.769694 10.779983 12.687830 7.980645 8.781853 39 H 7.115258 9.735737 9.777122 5.801755 7.452654 40 H 4.918949 7.365343 7.989942 3.635866 5.621280 41 H 6.570339 4.507422 2.585027 2.259852 3.776405 42 H 8.865874 4.503261 2.590027 5.990302 6.109912 43 H 7.356954 2.554447 4.505883 5.762807 5.431474 44 H 4.184988 2.295342 6.140713 3.358886 2.074107 45 H 3.535659 3.823137 6.767214 2.723939 2.043222 46 H 4.195156 4.642967 5.469459 2.620165 5.177760 47 H 3.435011 4.389607 6.570438 3.938308 5.960654 48 H 4.593180 3.474053 4.882089 3.364591 5.265474 6 7 8 9 10 6 N 0.000000 7 N 2.256623 0.000000 8 N 4.439918 6.427131 0.000000 9 N 9.144377 11.228358 7.628528 0.000000 10 C 1.317496 1.358393 5.732163 9.911874 0.000000 11 C 2.200822 1.319069 5.662780 11.307160 2.087371 12 C 2.438694 3.602745 3.365024 10.019363 3.476137 13 C 3.302753 4.417233 2.968318 10.002389 4.296807 14 C 4.614251 5.899725 2.476662 10.045942 5.732430 15 C 5.742852 6.936146 3.180256 10.373759 6.786990 16 C 4.724430 6.439301 1.300470 8.885736 5.994056 17 C 6.059841 8.063173 2.302793 7.749594 7.372219 18 C 5.256005 7.376270 1.381619 6.857346 6.558429 19 C 8.219611 10.361958 6.488499 1.157310 9.072684 20 C 5.629350 7.863413 2.467340 5.383805 6.848749 21 C 6.531627 8.778111 3.729529 4.825839 7.705815 22 C 7.246577 9.491766 4.874442 3.505050 8.312284 23 C 7.167789 9.375654 5.086700 2.591410 8.141510 24 C 6.353050 8.522085 4.254136 3.505974 7.330658 25 C 5.531497 7.727215 2.875917 4.827398 6.643418 26 C 4.029122 4.377031 4.428219 11.341132 4.662881 27 C 4.403362 4.488141 5.190595 11.520218 4.788971 28 C 5.485545 5.063705 6.536547 12.836117 5.635474 29 C 6.175322 5.519089 7.206519 13.918354 6.306974 30 C 5.915334 5.425156 6.682787 13.780204 6.211499 31 C 4.909339 4.872502 5.357116 12.556174 5.437409 32 H 2.098128 2.150849 6.353288 9.612542 1.081001 33 H 3.229713 2.145540 6.158189 12.254126 3.146452 34 H 3.241118 5.025243 1.926384 8.153377 4.380262 35 H 5.091984 6.134178 3.316772 10.937576 6.148529 36 H 6.933893 8.957627 3.345139 7.701204 8.230819 37 H 6.900901 9.099431 4.065425 5.629622 8.098926 38 H 8.073620 10.297592 5.830779 3.486686 9.106533 39 H 6.610352 8.668736 4.894365 3.488475 7.468335 40 H 5.127229 7.219353 2.531749 5.640509 6.217584 41 H 4.197373 4.556684 4.942385 10.722680 4.594836 42 H 7.121097 6.243531 8.279203 14.920917 7.130725 43 H 6.708389 6.092665 7.438018 14.686094 6.977257 44 H 3.264705 3.956955 4.075567 10.947395 4.120801 45 H 2.523560 4.182083 2.755853 9.191768 3.748570 46 H 5.638896 6.963145 3.005323 9.656299 6.667162 47 H 6.640272 7.924679 3.473248 10.551278 7.746175 48 H 6.092232 6.952076 4.187030 11.338298 6.995677 11 12 13 14 15 11 C 0.000000 12 C 2.526558 0.000000 13 C 3.388574 1.551795 0.000000 14 C 4.799009 2.544864 1.563286 0.000000 15 C 5.896085 3.918996 2.562309 1.535168 0.000000 16 C 5.461438 2.976673 2.526545 1.506893 2.481688 17 C 7.237667 4.808425 4.825571 3.916810 4.665566 18 C 6.683482 4.390858 4.275881 3.672976 4.350930 19 C 10.353978 8.949622 8.924849 8.920360 9.277009 20 C 7.387564 5.362470 5.286139 4.937315 5.488924 21 C 8.364757 6.395580 6.523082 6.143212 6.775089 22 C 9.236748 7.469920 7.587510 7.340427 7.892289 23 C 9.237575 7.659317 7.622121 7.538977 7.942011 24 C 8.362156 6.822838 6.598074 6.599997 6.884864 25 C 7.394670 5.631448 5.346685 5.240325 5.574173 26 C 3.311912 2.515467 1.525514 2.537208 2.998416 27 C 3.732919 3.583341 2.536216 3.621051 3.663051 28 C 4.392095 4.718521 3.806070 4.763815 4.652879 29 C 4.696169 5.075853 4.348219 5.118411 5.093126 30 C 4.363061 4.385937 3.844260 4.416952 4.635697 31 C 3.673187 3.103739 2.557352 3.122437 3.615999 32 H 3.130958 4.462780 5.222317 6.636119 7.637303 33 H 1.080378 2.861576 3.593806 4.875183 5.920062 34 H 4.389974 2.661338 1.930721 2.485859 3.081220 35 H 4.913371 2.739339 2.163963 1.091793 2.153569 36 H 8.160846 5.769505 5.885063 4.952634 5.662195 37 H 8.605786 6.547128 6.811258 6.305465 7.047733 38 H 10.069001 8.327929 8.546582 8.269473 8.869675 39 H 8.611583 7.279691 6.940273 7.076442 7.227784 40 H 6.853609 5.150059 4.635252 4.618905 4.803297 41 H 4.024532 3.829192 2.732875 3.865123 3.816730 42 H 5.526316 6.122760 5.431019 6.168383 6.056138 43 H 5.006121 5.062288 4.689700 5.088379 5.346588 44 H 2.723374 1.089725 2.184793 2.814924 4.226761 45 H 3.298560 1.089311 2.176777 2.736708 4.182323 46 H 6.074028 4.221345 2.782791 2.168980 1.091241 47 H 6.847890 4.711465 3.512062 2.171588 1.091877 48 H 5.883315 4.244985 2.834134 2.176329 1.091236 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.228421 1.363590 0.000000 19 C 7.737844 6.605747 5.700039 0.000000 20 C 3.598244 2.533235 1.473624 4.226495 0.000000 21 C 4.717687 3.027385 2.501019 3.716652 1.399039 22 C 5.973108 4.402388 3.771808 2.452046 2.418959 23 C 6.320216 5.196573 4.265948 1.434100 2.792396 24 C 5.542069 4.933493 3.763125 2.452407 2.418812 25 C 4.160636 3.753821 2.487084 3.717753 1.398238 26 C 3.869690 6.254458 5.762943 10.292025 6.769116 27 C 4.877856 7.244376 6.563891 10.535607 7.380912 28 C 6.127398 8.531568 7.912524 11.871697 8.758312 29 C 6.575883 8.988983 8.554949 12.914679 9.551249 30 C 5.869605 8.217769 7.963000 12.726124 9.094058 31 C 4.530760 6.860236 6.611747 11.481838 7.765159 32 H 6.779313 7.973318 7.071540 8.867605 7.150817 33 H 5.740454 7.649183 7.230017 11.270973 8.083534 34 H 2.445945 4.195518 3.180885 7.097339 3.785147 35 H 2.120268 4.266639 4.331845 9.798616 5.703150 36 H 3.489723 1.079268 2.204944 6.596927 2.932576 37 H 4.820408 2.742301 2.723890 4.581771 2.158176 38 H 6.859127 5.066618 4.644410 2.672516 3.401539 39 H 6.184164 5.870625 4.631905 2.673266 3.401420 40 H 3.783708 4.021885 2.686549 4.590623 2.147886 41 H 4.900608 7.147483 6.293419 9.780996 6.924140 42 H 7.639118 10.054299 9.630547 13.932883 10.621147 43 H 6.509970 8.773232 8.658872 13.613967 9.864882 44 H 3.389331 5.161775 5.011907 9.861702 6.124550 45 H 2.567923 3.954021 3.546287 8.108454 4.479300 46 H 2.769458 4.792878 4.198721 8.596512 5.102130 47 H 2.685217 4.465209 4.391454 9.445226 5.586606 48 H 3.436902 5.699106 5.407255 10.257288 6.537102 21 22 23 24 25 21 C 0.000000 22 C 1.383553 0.000000 23 C 2.405746 1.398182 0.000000 24 C 2.783954 2.421585 1.397337 0.000000 25 C 2.410004 2.784362 2.406033 1.384490 0.000000 26 C 8.033315 9.072854 9.028795 7.928339 6.721197 27 C 8.705151 9.612721 9.370512 8.156727 7.073749 28 C 10.085289 10.994285 10.729752 9.495099 8.435033 29 C 10.840643 11.848610 11.710417 10.531205 9.390615 30 C 10.317094 11.423880 11.447666 10.363370 9.135225 31 C 8.963314 10.092773 10.175839 9.142669 7.883990 32 H 7.917088 8.355342 8.080068 7.323698 6.828293 33 H 9.087441 10.044799 10.103839 9.211960 8.163864 34 H 5.108897 5.998986 5.842255 4.729576 3.542814 35 H 6.797173 8.065652 8.394244 7.543132 6.170786 36 H 2.929232 4.246201 5.260206 5.270817 4.274872 37 H 1.083914 2.131853 3.383536 3.867656 3.396772 38 H 2.145056 1.083659 2.154807 3.403045 3.867996 39 H 3.867721 3.403216 2.154005 1.083774 2.145968 40 H 3.390606 3.867165 3.388382 2.140767 1.082823 41 H 8.267302 9.060619 8.686779 7.420127 6.438051 42 H 11.917434 12.914700 12.748195 11.548589 10.429394 43 H 11.040529 12.199410 12.306856 11.269306 10.008677 44 H 7.078442 8.230943 8.542338 7.774021 6.545230 45 H 5.409971 6.503951 6.799795 6.087953 4.905942 46 H 6.455452 7.444683 7.324557 6.171035 4.939641 47 H 6.781446 7.939668 8.094760 7.132613 5.818936 48 H 7.837259 8.942070 8.944445 7.837214 6.554200 26 27 28 29 30 26 C 0.000000 27 C 1.392504 0.000000 28 C 2.402472 1.383713 0.000000 29 C 2.822789 2.427086 1.382966 0.000000 30 C 2.441710 2.784410 2.377642 1.389080 0.000000 31 C 1.392701 2.374745 2.713768 2.389319 1.382110 32 H 5.632676 5.621595 6.441922 7.202970 7.212610 33 H 3.158730 3.674308 4.078986 4.073998 3.604697 34 H 3.200728 3.617114 4.999604 5.880602 5.636518 35 H 2.761773 4.036527 4.988228 5.044910 4.092909 36 H 7.308878 8.319949 9.601873 10.029162 9.214051 37 H 8.332237 9.144463 10.510247 11.151589 10.503907 38 H 10.048095 10.633656 12.016932 12.841191 12.369991 39 H 8.152884 8.197454 9.483483 10.612252 10.585719 40 H 5.907597 6.143608 7.482910 8.488254 8.325303 41 H 2.145547 1.081269 2.144086 3.400236 3.865556 42 H 3.905637 3.401311 2.143799 1.083109 2.163247 43 H 3.407180 3.867137 3.375745 2.163599 1.083339 44 H 2.737836 3.985168 4.917152 4.971908 4.037175 45 H 3.460848 4.488812 5.708153 6.128476 5.422352 46 H 3.319565 3.649256 4.728844 5.434894 5.218716 47 H 4.008415 4.724672 5.634867 5.958491 5.406821 48 H 2.672396 3.194756 3.928143 4.238115 3.852573 31 32 33 34 35 31 C 0.000000 32 H 6.475279 0.000000 33 H 3.109605 4.160912 0.000000 34 H 4.435091 5.010867 4.969377 0.000000 35 H 2.826661 7.126771 4.785009 3.487356 0.000000 36 H 7.859257 8.782964 8.577200 5.235929 5.211035 37 H 9.128367 8.377319 9.262185 5.636605 6.806449 38 H 11.023533 9.107187 10.880229 7.021128 8.931994 39 H 9.440646 7.371717 9.487226 5.014999 8.082029 40 H 7.132515 6.469456 7.584495 2.760344 5.632539 41 H 3.363326 5.284395 4.234148 3.181838 4.520564 42 H 3.383799 7.982597 4.838417 6.933288 6.051197 43 H 2.132384 7.998914 4.106829 6.554569 4.561291 44 H 2.797756 5.158020 2.683139 3.643656 2.564184 45 H 4.097932 4.598955 3.786595 2.558078 3.028017 46 H 4.242873 7.410513 6.251903 2.657021 3.060022 47 H 4.430156 8.593374 6.840397 3.886717 2.515162 48 H 3.071231 7.889310 5.747852 3.757938 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.317190 0.000000 38 H 4.708851 2.456383 0.000000 39 H 6.282289 4.951394 4.297549 0.000000 40 H 4.743914 4.291984 4.950808 2.470586 0.000000 41 H 8.223427 8.817917 10.103893 7.358204 5.461990 42 H 11.090460 12.233877 13.912449 11.588702 9.506803 43 H 9.720542 11.143443 13.113608 11.544564 9.241211 44 H 6.057415 7.088495 9.034923 8.289009 6.109032 45 H 4.862474 5.512207 7.319826 6.658274 4.599350 46 H 5.800621 6.886125 8.468954 6.397964 4.060335 47 H 5.352374 6.962700 8.868238 7.551938 5.161217 48 H 6.692356 8.111031 9.929548 8.104775 5.718898 41 42 43 44 45 41 H 0.000000 42 H 4.282555 0.000000 43 H 4.948387 2.524712 0.000000 44 H 4.475727 5.970926 4.511040 0.000000 45 H 4.571619 7.186196 6.067966 1.770378 0.000000 46 H 3.490747 6.388874 6.052233 4.763384 4.409661 47 H 4.893661 6.871879 5.985267 4.911992 4.828111 48 H 3.557477 5.133386 4.547496 4.419291 4.744251 46 47 48 46 H 0.000000 47 H 1.773330 0.000000 48 H 1.772266 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300684 0.0724479 0.0654737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4771223265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000581 0.000298 -0.000205 Rot= 1.000000 -0.000006 -0.000003 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636870 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001031 0.000030903 0.000012027 2 9 0.000003775 0.000006714 -0.000006884 3 9 0.000008251 -0.000001719 -0.000005334 4 8 -0.000003836 -0.000004402 -0.000020648 5 7 -0.000025379 0.000028420 -0.000006651 6 7 0.000016776 0.000006266 -0.000005584 7 7 0.000006328 0.000003311 -0.000000719 8 7 -0.000021532 0.000011213 0.000009260 9 7 -0.000026732 -0.000034664 -0.000002692 10 6 0.000003877 -0.000014620 0.000017064 11 6 0.000002320 -0.000017260 0.000006401 12 6 0.000002131 -0.000034232 -0.000005848 13 6 -0.000012619 0.000029787 -0.000012217 14 6 -0.000013442 -0.000020250 0.000000021 15 6 0.000014270 0.000010105 0.000005330 16 6 0.000034963 -0.000029706 -0.000018662 17 6 -0.000006527 -0.000023973 -0.000018487 18 6 0.000010284 0.000009130 0.000015962 19 6 0.000056349 0.000059593 0.000005985 20 6 0.000004677 -0.000000283 0.000003784 21 6 0.000003104 0.000001321 -0.000023472 22 6 0.000019237 -0.000013423 -0.000008324 23 6 -0.000034064 -0.000025181 0.000003922 24 6 -0.000000906 -0.000008386 0.000013144 25 6 -0.000019867 0.000012997 0.000007181 26 6 -0.000002615 -0.000011312 0.000011592 27 6 0.000002231 0.000004098 -0.000003334 28 6 -0.000011703 0.000000634 0.000022840 29 6 0.000001638 0.000000895 -0.000005028 30 6 0.000004381 0.000000366 -0.000007618 31 6 -0.000004855 -0.000001464 0.000022994 32 1 0.000002900 0.000003072 -0.000001792 33 1 -0.000004216 0.000003125 0.000001739 34 1 -0.000002631 0.000008696 0.000001047 35 1 0.000002715 0.000001721 0.000000219 36 1 0.000001209 -0.000001365 -0.000001479 37 1 -0.000001503 -0.000000090 -0.000001714 38 1 0.000003368 -0.000003438 -0.000003454 39 1 -0.000005260 -0.000000606 0.000004224 40 1 -0.000004315 0.000002384 -0.000002637 41 1 0.000004018 -0.000002659 -0.000001933 42 1 -0.000000817 0.000001325 0.000001215 43 1 0.000000949 0.000001104 -0.000000064 44 1 -0.000000661 0.000006935 -0.000009457 45 1 0.000006862 0.000004728 0.000006286 46 1 -0.000005168 -0.000000358 -0.000002802 47 1 -0.000008332 -0.000003317 0.000000434 48 1 -0.000000664 0.000003866 0.000004167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059593 RMS 0.000013765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071997 RMS 0.000008201 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.52D-08 DEPred=-1.53D-07 R= 2.95D-01 Trust test= 2.95D-01 RLast= 4.46D-03 DXMaxT set to 9.50D-02 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00295 0.00322 0.00744 0.00960 Eigenvalues --- 0.01048 0.01116 0.01287 0.01599 0.01640 Eigenvalues --- 0.01811 0.01871 0.02025 0.02118 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02226 0.02237 0.02243 0.02244 0.02261 Eigenvalues --- 0.02264 0.02274 0.02282 0.02300 0.02302 Eigenvalues --- 0.02390 0.02476 0.02525 0.02570 0.03075 Eigenvalues --- 0.03648 0.04420 0.04604 0.05113 0.05399 Eigenvalues --- 0.05511 0.05608 0.05761 0.06014 0.06401 Eigenvalues --- 0.06918 0.08132 0.08489 0.09595 0.12744 Eigenvalues --- 0.15393 0.15717 0.15976 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16022 0.16151 0.16486 0.17108 Eigenvalues --- 0.18694 0.19226 0.20797 0.22027 0.22104 Eigenvalues --- 0.22390 0.22881 0.23145 0.23536 0.23700 Eigenvalues --- 0.23871 0.24439 0.24734 0.24925 0.24972 Eigenvalues --- 0.24994 0.25018 0.25188 0.25852 0.25949 Eigenvalues --- 0.26815 0.27841 0.28974 0.29649 0.30593 Eigenvalues --- 0.30931 0.32711 0.33361 0.34570 0.34617 Eigenvalues --- 0.34697 0.34748 0.35001 0.35059 0.35374 Eigenvalues --- 0.35460 0.35532 0.35573 0.35583 0.35617 Eigenvalues --- 0.35652 0.35833 0.35939 0.36106 0.36240 Eigenvalues --- 0.38252 0.40235 0.40459 0.42177 0.42795 Eigenvalues --- 0.43389 0.43514 0.44758 0.46081 0.46691 Eigenvalues --- 0.47064 0.47089 0.47250 0.47341 0.47722 Eigenvalues --- 0.48166 0.48563 0.49790 0.50612 0.52344 Eigenvalues --- 0.52541 0.53256 0.53997 0.56054 0.60436 Eigenvalues --- 0.64460 0.65198 1.29682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.57952688D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73105 0.35178 0.02391 -0.04078 -0.08249 RFO-DIIS coefs: 0.00584 -0.00256 0.00300 0.00193 0.00832 Iteration 1 RMS(Cart)= 0.00024312 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27854 0.00000 0.00002 0.00001 0.00003 3.27857 R2 3.24769 -0.00000 -0.00001 0.00000 -0.00001 3.24768 R3 2.56486 -0.00001 0.00001 -0.00001 -0.00001 2.56486 R4 2.54320 0.00001 -0.00002 0.00003 0.00001 2.54320 R5 2.65833 -0.00001 -0.00003 0.00003 -0.00000 2.65833 R6 1.84612 -0.00000 -0.00003 0.00002 -0.00001 1.84611 R7 2.55565 0.00002 0.00001 0.00000 0.00002 2.55566 R8 2.53959 -0.00001 0.00000 -0.00001 -0.00001 2.53958 R9 2.73765 0.00001 0.00001 0.00000 0.00001 2.73766 R10 2.48971 -0.00001 0.00001 -0.00002 -0.00001 2.48969 R11 2.56699 0.00000 -0.00000 0.00002 0.00002 2.56701 R12 2.49268 0.00001 0.00001 -0.00001 0.00001 2.49269 R13 2.45753 -0.00001 -0.00000 -0.00000 -0.00001 2.45753 R14 2.61088 0.00000 0.00001 -0.00000 0.00001 2.61089 R15 2.18700 -0.00001 0.00000 0.00000 0.00000 2.18700 R16 2.04280 0.00000 0.00001 -0.00001 0.00000 2.04280 R17 2.04162 0.00000 -0.00000 0.00001 0.00000 2.04162 R18 2.93247 -0.00001 0.00003 -0.00004 -0.00001 2.93246 R19 2.05928 0.00001 -0.00001 0.00002 0.00000 2.05929 R20 2.05850 0.00000 -0.00001 0.00001 0.00000 2.05850 R21 2.95418 0.00000 -0.00000 0.00002 0.00002 2.95420 R22 2.88280 -0.00003 0.00007 -0.00012 -0.00006 2.88274 R23 2.90105 -0.00001 0.00000 -0.00003 -0.00002 2.90102 R24 2.84762 0.00000 0.00001 -0.00001 -0.00001 2.84761 R25 2.06319 -0.00000 -0.00001 0.00001 -0.00000 2.06319 R26 2.06215 -0.00000 0.00000 -0.00001 -0.00001 2.06214 R27 2.06335 0.00001 -0.00002 0.00003 0.00001 2.06336 R28 2.06214 -0.00000 0.00001 -0.00002 -0.00001 2.06213 R29 2.57681 -0.00000 0.00000 -0.00001 -0.00000 2.57681 R30 2.03952 -0.00000 0.00001 -0.00001 -0.00000 2.03952 R31 2.78475 -0.00000 -0.00001 0.00002 0.00001 2.78475 R32 2.71006 0.00001 -0.00002 0.00003 0.00001 2.71007 R33 2.64380 -0.00002 0.00002 -0.00004 -0.00002 2.64378 R34 2.64229 -0.00002 0.00003 -0.00006 -0.00002 2.64226 R35 2.61454 0.00001 -0.00002 0.00005 0.00002 2.61456 R36 2.04830 0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64218 -0.00002 0.00004 -0.00006 -0.00003 2.64215 R38 2.04782 -0.00000 0.00001 -0.00001 -0.00001 2.04781 R39 2.64058 -0.00001 0.00002 -0.00003 -0.00001 2.64057 R40 2.61631 0.00001 -0.00002 0.00004 0.00002 2.61633 R41 2.04804 -0.00001 0.00001 -0.00002 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63145 0.00000 0.00001 -0.00000 0.00001 2.63146 R44 2.63182 -0.00000 0.00002 -0.00003 -0.00002 2.63181 R45 2.61484 -0.00001 0.00002 -0.00003 -0.00002 2.61482 R46 2.04330 0.00000 -0.00000 0.00001 0.00001 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00001 2.61343 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 0.00001 -0.00001 0.00002 0.00002 2.61183 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56232 0.00000 0.00002 -0.00003 -0.00001 1.56231 A2 1.86401 -0.00001 -0.00007 0.00008 0.00000 1.86402 A3 1.90975 -0.00001 -0.00004 0.00003 -0.00001 1.90974 A4 2.11226 -0.00000 0.00002 -0.00007 -0.00005 2.11221 A5 2.26085 0.00001 0.00002 0.00004 0.00005 2.26090 A6 1.79122 0.00001 0.00008 -0.00006 0.00002 1.79123 A7 1.78791 0.00000 0.00006 -0.00006 0.00000 1.78791 A8 1.96066 0.00001 -0.00003 0.00005 0.00002 1.96068 A9 2.00670 -0.00001 -0.00008 0.00007 -0.00001 2.00669 A10 2.12448 0.00001 0.00004 -0.00001 0.00003 2.12451 A11 2.15198 -0.00000 0.00005 -0.00006 -0.00001 2.15196 A12 1.92920 0.00000 -0.00001 0.00002 0.00000 1.92921 A13 2.14575 -0.00000 -0.00001 -0.00002 -0.00003 2.14572 A14 2.20820 0.00000 0.00002 -0.00000 0.00002 2.20823 A15 1.96758 0.00002 -0.00003 0.00005 0.00001 1.96759 A16 1.89830 -0.00001 0.00007 -0.00010 -0.00003 1.89827 A17 1.85647 -0.00001 0.00002 -0.00006 -0.00003 1.85643 A18 1.92648 -0.00001 0.00000 -0.00002 -0.00002 1.92646 A19 1.91590 0.00000 -0.00002 0.00007 0.00005 1.91595 A20 1.89672 0.00001 -0.00004 0.00006 0.00002 1.89673 A21 1.91562 0.00001 -0.00001 0.00004 0.00003 1.91566 A22 1.92466 -0.00000 -0.00011 0.00010 -0.00002 1.92464 A23 1.86949 -0.00001 0.00003 -0.00009 -0.00006 1.86943 A24 1.91219 -0.00000 0.00002 -0.00001 0.00001 1.91221 A25 1.91380 0.00000 0.00003 -0.00003 -0.00001 1.91379 A26 1.92770 0.00001 0.00005 -0.00001 0.00004 1.92773 A27 1.94732 0.00000 -0.00005 0.00006 0.00001 1.94732 A28 1.93287 0.00000 -0.00008 0.00008 -0.00001 1.93286 A29 1.88250 -0.00000 0.00008 -0.00009 -0.00002 1.88248 A30 1.90813 0.00000 0.00003 0.00002 0.00004 1.90818 A31 1.90170 0.00000 0.00001 -0.00002 -0.00001 1.90169 A32 1.89007 0.00000 0.00003 -0.00005 -0.00002 1.89005 A33 1.92336 0.00001 -0.00003 0.00008 0.00005 1.92341 A34 1.92630 -0.00000 -0.00000 -0.00001 -0.00001 1.92629 A35 1.93354 -0.00001 0.00003 -0.00007 -0.00005 1.93349 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89529 0.00000 0.00000 0.00001 0.00001 1.89530 A38 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88826 A39 1.98324 -0.00001 0.00000 -0.00001 -0.00001 1.98323 A40 2.14143 -0.00002 0.00004 -0.00013 -0.00009 2.14134 A41 2.15814 0.00003 -0.00004 0.00014 0.00010 2.15824 A42 1.92820 0.00000 -0.00004 0.00006 0.00002 1.92823 A43 2.10971 -0.00000 0.00002 -0.00002 -0.00000 2.10971 A44 2.24505 -0.00000 0.00002 -0.00003 -0.00002 2.24503 A45 1.99027 -0.00001 0.00005 -0.00007 -0.00002 1.99025 A46 2.08629 0.00000 -0.00003 0.00004 0.00001 2.08630 A47 2.20655 0.00000 -0.00002 0.00003 0.00001 2.20656 A48 2.11257 0.00001 -0.00001 0.00004 0.00003 2.11260 A49 2.09397 -0.00000 -0.00002 0.00001 -0.00000 2.09396 A50 2.07664 -0.00001 0.00003 -0.00005 -0.00002 2.07662 A51 2.10763 0.00000 -0.00002 0.00003 0.00001 2.10764 A52 2.09787 -0.00000 0.00002 -0.00004 -0.00001 2.09785 A53 2.07756 -0.00000 -0.00000 0.00001 0.00000 2.07756 A54 2.08963 0.00001 -0.00001 0.00002 0.00001 2.08964 A55 2.09957 0.00000 -0.00001 0.00002 0.00001 2.09958 A56 2.09394 -0.00001 0.00003 -0.00005 -0.00002 2.09393 A57 2.09320 0.00001 -0.00002 0.00003 0.00001 2.09321 A58 2.09474 0.00000 -0.00002 0.00003 0.00001 2.09475 A59 2.09525 -0.00001 0.00004 -0.00005 -0.00002 2.09523 A60 2.08993 0.00001 -0.00002 0.00003 0.00001 2.08994 A61 2.09372 -0.00001 0.00003 -0.00004 -0.00001 2.09370 A62 2.09953 0.00000 -0.00001 0.00001 0.00001 2.09954 A63 2.10724 0.00000 -0.00001 0.00002 0.00001 2.10726 A64 2.08367 -0.00001 0.00002 -0.00005 -0.00003 2.08364 A65 2.09224 0.00000 -0.00001 0.00003 0.00002 2.09226 A66 2.10581 -0.00002 0.00001 -0.00003 -0.00002 2.10578 A67 2.13529 0.00002 0.00002 -0.00001 0.00001 2.13530 A68 2.04199 0.00000 -0.00002 0.00003 0.00001 2.04200 A69 2.09180 0.00000 0.00001 -0.00001 0.00000 2.09180 A70 2.09037 0.00000 -0.00002 0.00004 0.00002 2.09039 A71 2.10102 -0.00000 0.00000 -0.00003 -0.00002 2.10100 A72 2.06841 -0.00000 0.00001 -0.00001 -0.00000 2.06841 A73 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A74 2.14023 0.00000 -0.00001 0.00001 -0.00000 2.14023 A75 2.06164 -0.00000 0.00001 -0.00001 0.00000 2.06164 A76 2.09912 0.00000 -0.00001 0.00001 -0.00000 2.09912 A77 2.12243 0.00000 0.00000 -0.00000 0.00000 2.12243 A78 2.07919 0.00000 -0.00001 0.00001 0.00000 2.07919 A79 2.12270 -0.00000 0.00000 -0.00001 -0.00001 2.12269 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07813 0.00001 0.00001 0.00001 0.00001 2.07814 A82 2.05352 -0.00001 -0.00003 0.00003 0.00000 2.05352 A83 2.15153 -0.00001 0.00002 -0.00003 -0.00001 2.15151 A84 3.14135 -0.00002 -0.00002 -0.00017 -0.00019 3.14115 A85 3.14114 0.00007 0.00063 0.00057 0.00119 3.14233 D1 0.00053 -0.00002 -0.00014 -0.00024 -0.00039 0.00014 D2 3.11373 -0.00001 0.00011 -0.00033 -0.00022 3.11351 D3 0.00655 0.00002 0.00013 0.00026 0.00039 0.00695 D4 -3.11427 0.00000 0.00007 0.00006 0.00013 -3.11414 D5 1.26396 -0.00000 0.00002 -0.00033 -0.00031 1.26365 D6 -0.84426 -0.00000 0.00008 -0.00041 -0.00033 -0.84459 D7 -2.94264 -0.00001 0.00007 -0.00040 -0.00033 -2.94297 D8 0.00113 0.00000 0.00002 0.00000 0.00002 0.00114 D9 3.11757 -0.00000 0.00004 -0.00016 -0.00012 3.11745 D10 -0.00182 -0.00000 0.00001 -0.00004 -0.00003 -0.00185 D11 -3.13493 0.00000 -0.00004 0.00009 0.00005 -3.13487 D12 -3.11546 0.00000 -0.00002 0.00014 0.00012 -3.11534 D13 0.03462 0.00000 -0.00006 0.00026 0.00020 0.03482 D14 -1.56457 0.00000 0.00001 0.00005 0.00007 -1.56450 D15 2.57606 0.00000 -0.00002 0.00012 0.00010 2.57616 D16 0.53601 0.00001 -0.00002 0.00013 0.00011 0.53612 D17 1.54627 -0.00000 0.00004 -0.00014 -0.00010 1.54617 D18 -0.59629 -0.00000 0.00001 -0.00007 -0.00006 -0.59635 D19 -2.63634 0.00000 0.00001 -0.00006 -0.00005 -2.63639 D20 -0.00011 -0.00000 -0.00003 0.00004 0.00000 -0.00011 D21 3.13442 -0.00000 -0.00001 0.00000 -0.00001 3.13441 D22 -0.00093 0.00000 0.00004 -0.00006 -0.00002 -0.00095 D23 -3.13534 0.00000 0.00001 -0.00002 -0.00001 -3.13535 D24 0.00161 0.00000 -0.00003 0.00006 0.00003 0.00164 D25 3.13435 -0.00000 0.00002 -0.00008 -0.00006 3.13429 D26 -0.00746 0.00001 0.00012 0.00015 0.00027 -0.00719 D27 -3.12034 0.00001 -0.00014 0.00024 0.00010 -3.12024 D28 0.01283 0.00000 -0.00001 0.00006 0.00005 0.01287 D29 -3.14097 -0.00000 -0.00004 -0.00004 -0.00008 -3.14105 D30 0.92215 -0.00000 0.00003 -0.00003 0.00001 0.92215 D31 3.03789 -0.00001 -0.00010 0.00011 0.00001 3.03790 D32 -1.12696 0.00001 -0.00002 0.00008 0.00006 -1.12690 D33 3.04886 -0.00000 0.00010 -0.00014 -0.00003 3.04883 D34 -1.11859 -0.00001 -0.00003 0.00000 -0.00003 -1.11862 D35 0.99975 0.00001 0.00005 -0.00003 0.00002 0.99977 D36 -1.14396 -0.00000 0.00004 -0.00003 0.00001 -1.14395 D37 0.97178 -0.00000 -0.00010 0.00011 0.00001 0.97179 D38 3.09011 0.00001 -0.00001 0.00007 0.00006 3.09018 D39 -1.05283 0.00000 -0.00003 0.00001 -0.00002 -1.05285 D40 1.07697 0.00000 -0.00009 0.00013 0.00004 1.07701 D41 -3.14083 0.00000 -0.00005 0.00005 0.00000 -3.14083 D42 3.12008 -0.00000 0.00005 -0.00010 -0.00005 3.12003 D43 -1.03331 0.00000 -0.00001 0.00002 0.00001 -1.03330 D44 1.03208 0.00000 0.00002 -0.00005 -0.00003 1.03205 D45 1.01014 -0.00001 -0.00003 -0.00005 -0.00007 1.01007 D46 3.13994 -0.00001 -0.00009 0.00007 -0.00002 3.13992 D47 -1.07786 -0.00001 -0.00005 -0.00000 -0.00006 -1.07792 D48 -0.01090 -0.00000 0.00007 -0.00012 -0.00005 -0.01095 D49 -3.13655 0.00000 -0.00003 0.00006 0.00003 -3.13652 D50 2.06687 0.00000 0.00009 -0.00014 -0.00005 2.06681 D51 -1.05878 0.00000 -0.00001 0.00004 0.00003 -1.05875 D52 -2.10734 0.00000 0.00016 -0.00018 -0.00002 -2.10736 D53 1.05020 0.00001 0.00007 -0.00000 0.00006 1.05027 D54 1.00257 0.00000 -0.00006 0.00020 0.00014 1.00270 D55 3.09686 0.00000 -0.00007 0.00024 0.00017 3.09703 D56 -1.09531 0.00000 -0.00006 0.00018 0.00012 -1.09519 D57 -1.14143 -0.00000 0.00007 0.00005 0.00011 -1.14132 D58 0.95286 0.00000 0.00005 0.00009 0.00014 0.95301 D59 3.04388 -0.00000 0.00007 0.00003 0.00009 3.04398 D60 3.07918 -0.00000 0.00001 0.00011 0.00012 3.07930 D61 -1.10972 0.00000 -0.00001 0.00016 0.00015 -1.10957 D62 0.98130 -0.00000 0.00001 0.00009 0.00010 0.98140 D63 2.38550 -0.00000 0.00000 -0.00016 -0.00015 2.38534 D64 -0.78735 0.00000 0.00028 -0.00025 0.00003 -0.78732 D65 -1.74511 -0.00000 -0.00010 -0.00002 -0.00012 -1.74523 D66 1.36523 0.00000 0.00018 -0.00011 0.00007 1.36530 D67 0.32472 -0.00000 -0.00006 -0.00006 -0.00012 0.32460 D68 -2.84813 0.00000 0.00022 -0.00015 0.00007 -2.84806 D69 -0.01216 -0.00002 -0.00010 -0.00024 -0.00034 -0.01250 D70 -3.14056 -0.00001 -0.00006 -0.00014 -0.00020 -3.14076 D71 3.10660 -0.00000 -0.00003 -0.00002 -0.00005 3.10656 D72 -0.02179 0.00000 0.00001 0.00008 0.00009 -0.02170 D73 2.84426 0.00001 0.00002 0.00018 0.00020 2.84446 D74 -0.29928 0.00000 0.00003 0.00016 0.00019 -0.29909 D75 -0.31119 0.00000 -0.00001 0.00007 0.00006 -0.31113 D76 2.82846 -0.00000 -0.00001 0.00005 0.00004 2.82850 D77 3.12908 0.00000 -0.00002 0.00002 0.00001 3.12908 D78 -0.03032 0.00000 0.00000 0.00000 0.00001 -0.03031 D79 -0.01059 0.00000 -0.00002 0.00004 0.00002 -0.01057 D80 3.11320 0.00000 -0.00000 0.00002 0.00002 3.11322 D81 -3.13228 0.00000 0.00001 -0.00000 0.00001 -3.13227 D82 0.00168 0.00000 0.00001 -0.00000 0.00001 0.00169 D83 0.00741 -0.00000 0.00001 -0.00002 -0.00001 0.00740 D84 3.14137 -0.00000 0.00001 -0.00002 -0.00001 3.14136 D85 0.00658 0.00000 0.00002 -0.00002 -0.00000 0.00657 D86 3.13913 -0.00000 0.00002 -0.00004 -0.00002 3.13911 D87 -3.11742 0.00000 0.00000 -0.00000 -0.00000 -3.11742 D88 0.01513 -0.00000 -0.00000 -0.00002 -0.00002 0.01511 D89 3.13898 -0.00000 -0.00001 -0.00005 -0.00006 3.13891 D90 0.00072 -0.00000 -0.00001 -0.00002 -0.00003 0.00069 D91 0.00640 -0.00000 -0.00001 -0.00004 -0.00004 0.00635 D92 -3.13186 -0.00000 -0.00001 0.00000 -0.00001 -3.13187 D93 3.14108 0.00000 0.00000 0.00007 0.00007 3.14115 D94 0.00275 0.00000 0.00001 0.00003 0.00004 0.00279 D95 -0.00385 0.00000 0.00000 0.00004 0.00004 -0.00381 D96 3.14101 0.00000 0.00001 -0.00000 0.00001 3.14101 D97 -0.00028 -0.00000 -0.00000 -0.00002 -0.00002 -0.00030 D98 -3.13420 -0.00000 -0.00000 -0.00002 -0.00002 -3.13422 D99 3.13804 0.00000 -0.00001 0.00002 0.00001 3.13805 D100 0.00411 0.00000 -0.00001 0.00002 0.00001 0.00413 D101 -3.12641 0.00000 -0.00004 0.00008 0.00004 -3.12637 D102 0.01451 0.00000 -0.00004 0.00010 0.00006 0.01457 D103 0.00006 -0.00000 0.00005 -0.00009 -0.00004 0.00003 D104 3.14098 -0.00000 0.00005 -0.00007 -0.00002 3.14096 D105 -0.01217 0.00000 0.00010 -0.00016 -0.00006 -0.01223 D106 3.12627 -0.00000 0.00001 -0.00003 -0.00002 3.12625 D107 -3.13837 0.00000 0.00001 0.00001 0.00002 -3.13835 D108 0.00008 0.00000 -0.00008 0.00014 0.00006 0.00014 D109 3.14115 0.00000 -0.00002 0.00002 0.00000 3.14116 D110 -0.00015 -0.00000 0.00002 -0.00004 -0.00002 -0.00016 D111 0.00024 -0.00000 -0.00002 0.00001 -0.00001 0.00023 D112 -3.14106 -0.00000 0.00002 -0.00005 -0.00003 -3.14109 D113 -3.14121 0.00000 -0.00002 0.00005 0.00003 -3.14118 D114 0.00021 -0.00000 0.00002 -0.00002 -0.00001 0.00020 D115 0.00009 0.00000 -0.00006 0.00011 0.00005 0.00014 D116 3.14151 0.00000 -0.00002 0.00003 0.00001 3.14152 D117 0.00005 -0.00000 0.00003 -0.00005 -0.00002 0.00003 D118 -3.14100 -0.00000 0.00003 -0.00006 -0.00003 -3.14103 D119 -3.14137 0.00000 -0.00001 0.00002 0.00001 -3.14136 D120 0.00077 -0.00000 -0.00001 0.00002 0.00000 0.00077 D121 3.13835 -0.00000 -0.00004 0.00005 0.00001 3.13836 D122 -0.00013 -0.00000 0.00005 -0.00008 -0.00003 -0.00016 D123 -0.00377 -0.00000 -0.00004 0.00006 0.00002 -0.00376 D124 3.14093 -0.00000 0.00005 -0.00007 -0.00002 3.14090 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001680 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-7.829031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977295 7.926782 6.672265 2 9 0 -1.993648 10.816972 2.821888 3 9 0 2.363659 9.382398 -0.058365 4 8 0 1.085198 8.419999 4.465715 5 7 0 1.126283 11.195307 5.090613 6 7 0 2.138132 10.917260 5.943745 7 7 0 2.709059 12.614419 4.570427 8 7 0 -0.491412 7.381706 6.489781 9 7 0 3.767422 4.253992 11.992137 10 6 0 3.059254 11.791428 5.592828 11 6 0 1.488121 12.206421 4.282679 12 6 0 -0.102321 10.428018 5.114206 13 6 0 -0.055256 9.191556 4.177722 14 6 0 -1.350240 8.337774 4.372587 15 6 0 -1.365794 7.115765 3.443526 16 6 0 -1.476971 7.879011 5.802340 17 6 0 -2.193254 7.229981 8.033638 18 6 0 -0.873881 7.013883 7.765439 19 6 0 2.984557 4.722629 11.280188 20 6 0 0.121515 6.431307 8.682702 21 6 0 -0.114101 6.373187 10.060523 22 6 0 0.818194 5.811598 10.914744 23 6 0 2.013708 5.302708 10.398362 24 6 0 2.264350 5.362770 9.025006 25 6 0 1.322888 5.923531 8.178816 26 6 0 0.067586 9.650326 2.728054 27 6 0 1.176864 9.298106 1.963516 28 6 0 1.279946 9.738406 0.655791 29 6 0 0.315419 10.527892 0.056623 30 6 0 -0.796484 10.886651 0.807954 31 6 0 -0.896782 10.445617 2.113971 32 1 0 4.015156 11.842501 6.095030 33 1 0 0.838684 12.609589 3.519195 34 1 0 0.919302 7.979493 5.321757 35 1 0 -2.207695 8.971950 4.138915 36 1 0 -2.743467 7.004482 8.934321 37 1 0 -1.027026 6.784707 10.475356 38 1 0 0.628990 5.772567 11.981040 39 1 0 3.191741 4.968369 8.626325 40 1 0 1.511913 5.964989 7.113426 41 1 0 1.953304 8.682231 2.395937 42 1 0 0.435052 10.851204 -0.970161 43 1 0 -1.586231 11.502700 0.395154 44 1 0 -0.929261 11.081840 4.838173 45 1 0 -0.242458 10.104585 6.144911 46 1 0 -0.482098 6.499416 3.616714 47 1 0 -2.255370 6.509902 3.627361 48 1 0 -1.374613 7.425082 2.397088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913875 0.000000 3 F 8.714700 5.416639 0.000000 4 O 4.649299 4.234022 4.798747 0.000000 5 N 5.479438 3.876109 5.597295 2.845087 0.000000 6 N 5.970034 5.179543 6.199354 3.086998 1.352399 7 N 7.663309 5.329509 5.656056 4.499005 2.188528 8 N 2.551475 5.245112 7.418383 2.767778 4.372432 9 N 9.342464 12.663179 13.171397 9.010936 10.138467 10 C 7.248489 5.844612 6.182496 4.066179 2.084216 11 C 6.630639 4.023331 5.252269 3.812196 1.343888 12 C 4.116942 2.997186 5.824935 2.421339 1.448709 13 C 4.044838 2.870127 4.881803 1.406725 2.498885 14 C 2.846883 2.994172 5.875170 2.438605 3.848925 15 C 3.698573 3.805203 5.595505 2.958591 5.056284 16 C 1.734942 4.216832 7.166483 2.940059 4.275664 17 C 1.718600 6.329983 9.533040 4.989435 5.950171 18 C 2.540229 6.336881 8.792237 4.086971 5.351603 19 C 8.187993 11.552766 12.274435 7.982177 9.146561 20 C 3.985088 7.619522 9.494335 4.760941 6.050484 21 C 4.700195 8.699297 10.843733 6.076976 7.035013 22 C 6.072756 9.922427 11.642517 6.961683 7.937238 23 C 6.758674 10.191613 11.229847 6.765791 7.980128 24 C 6.291613 9.292876 9.933524 5.614640 7.126931 25 C 4.977378 7.977585 8.994338 4.480622 6.112878 26 C 5.272448 2.370349 3.620479 2.359810 3.014879 27 C 6.427277 3.618826 2.345973 2.653389 3.657960 28 C 7.589733 4.070835 1.345806 4.036291 4.670527 29 C 7.834186 3.614146 2.349610 4.947309 5.142374 30 C 6.921482 2.343926 3.605522 4.796282 4.704623 31 C 5.608129 1.357264 4.059551 3.682672 3.676306 32 H 8.034950 6.918879 6.829628 4.790912 3.126227 33 H 6.814120 3.423714 5.053637 4.302247 2.133603 34 H 4.124333 4.773459 5.744564 0.976921 3.230747 35 H 2.846493 2.276947 6.219558 3.354786 4.118793 36 H 2.454019 7.242869 10.611579 6.052339 6.878377 37 H 4.423956 8.704545 11.366795 6.576585 7.285986 38 H 6.769713 10.780275 12.688074 7.981048 8.782448 39 H 7.115305 9.735806 9.777178 5.801892 7.452659 40 H 4.918967 7.365324 7.989915 3.635868 5.621095 41 H 6.570274 4.507437 2.585000 2.259724 3.776347 42 H 8.865836 4.503265 2.590036 5.990175 6.109762 43 H 7.356927 2.554456 4.505884 5.762729 5.431350 44 H 4.184822 2.295317 6.140643 3.358893 2.074093 45 H 3.535572 3.823172 6.767129 2.724004 2.043201 46 H 4.195209 4.643040 5.469563 2.620278 5.177901 47 H 3.435137 4.389549 6.570482 3.938363 5.960680 48 H 4.593194 3.473986 4.882111 3.364483 5.265373 6 7 8 9 10 6 N 0.000000 7 N 2.256615 0.000000 8 N 4.439909 6.427147 0.000000 9 N 9.145314 11.229366 7.628643 0.000000 10 C 1.317489 1.358402 5.732137 9.912900 0.000000 11 C 2.200816 1.319073 5.662836 11.308054 2.087383 12 C 2.438673 3.602764 3.365057 10.019952 3.476136 13 C 3.302703 4.417200 2.968400 10.002874 4.296747 14 C 4.614220 5.899724 2.476724 10.046158 5.732394 15 C 5.742818 6.936103 3.180399 10.373929 6.786926 16 C 4.724396 6.439297 1.300466 8.885832 5.994016 17 C 6.060081 8.063416 2.302776 7.749573 7.372461 18 C 5.256153 7.376419 1.381622 6.857381 6.558560 19 C 8.219946 10.362295 6.488533 1.157312 9.073013 20 C 5.629600 7.863655 2.467355 5.383837 6.848979 21 C 6.532153 8.778632 3.729568 4.825800 7.706349 22 C 7.247127 9.492318 4.874485 3.504977 8.312851 23 C 7.168143 9.376004 5.086734 2.591416 8.141855 24 C 6.353146 8.522175 4.254139 3.506063 7.330713 25 C 5.531500 7.727220 2.875900 4.827476 6.643381 26 C 4.029014 4.376936 4.428284 11.341624 4.662759 27 C 4.403172 4.487933 5.190646 11.520734 4.788732 28 C 5.485311 5.063416 6.536603 12.836630 5.635172 29 C 6.175120 5.518835 7.206593 13.918860 6.306721 30 C 5.915172 5.424963 6.682879 13.780688 6.211309 31 C 4.909208 4.872368 5.357199 12.556639 5.437267 32 H 2.098136 2.150851 6.353241 9.613673 1.081001 33 H 3.229704 2.145557 6.158270 12.254968 3.146470 34 H 3.240816 5.024964 1.926589 8.153841 4.379922 35 H 5.091940 6.134187 3.316786 10.937744 6.148501 36 H 6.934218 8.957958 3.345120 7.701111 8.231159 37 H 6.901574 9.100114 4.065477 5.629554 8.099631 38 H 8.074299 10.298292 5.830828 3.486539 9.107256 39 H 6.610266 8.668643 4.894347 3.488615 7.468185 40 H 5.126918 7.219067 2.531666 5.640625 6.217224 41 H 4.197196 4.556498 4.942424 10.723216 4.594599 42 H 7.120881 6.243248 8.279280 14.921430 7.130448 43 H 6.708240 6.092482 7.438124 14.686572 6.977085 44 H 3.264702 3.957002 4.075599 10.947947 4.120833 45 H 2.523513 4.182071 2.755899 9.192313 3.748537 46 H 5.638973 6.963211 3.005501 9.656503 6.667202 47 H 6.640278 7.924649 3.473476 10.551428 7.746147 48 H 6.092082 6.951906 4.187130 11.338487 6.995492 11 12 13 14 15 11 C 0.000000 12 C 2.526591 0.000000 13 C 3.388575 1.551791 0.000000 14 C 4.799042 2.544881 1.563297 0.000000 15 C 5.896082 3.918999 2.562315 1.535156 0.000000 16 C 5.461466 2.976680 2.526545 1.506890 2.481715 17 C 7.237897 4.808588 4.825649 3.916781 4.665497 18 C 6.683645 4.390974 4.275993 3.673016 4.351010 19 C 10.354303 8.949839 8.925065 8.920465 9.277172 20 C 7.387811 5.362645 5.286309 4.937385 5.489038 21 C 8.365239 6.395924 6.523344 6.143310 6.775161 22 C 9.237253 7.470269 7.587786 7.340537 7.892386 23 C 9.237914 7.659548 7.622343 7.539080 7.942163 24 C 8.362282 6.822919 6.598207 6.600069 6.885046 25 C 7.394721 5.631471 5.346777 5.240378 5.574352 26 C 3.311857 2.515431 1.525483 2.537225 2.998413 27 C 3.732786 3.583275 2.536175 3.621065 3.663079 28 C 4.391895 4.718441 3.806023 4.763845 4.652919 29 C 4.695981 5.075789 4.348179 5.118455 5.093153 30 C 4.362903 4.385888 3.844230 4.417016 4.635724 31 C 3.673076 3.103689 2.557324 3.122495 3.616021 32 H 3.130968 4.462779 5.222244 6.636067 7.637220 33 H 1.080380 2.861608 3.593847 4.875251 5.920097 34 H 4.389778 2.661214 1.930719 2.485983 3.081467 35 H 4.913402 2.739329 2.163960 1.091792 2.153552 36 H 8.161144 5.769708 5.885151 4.952592 5.662084 37 H 8.606405 6.547574 6.811568 6.305575 7.047766 38 H 10.069624 8.328352 8.546897 8.269594 8.869751 39 H 8.611560 7.279669 6.940343 7.076494 7.227990 40 H 6.853405 5.149879 4.635203 4.618899 4.803503 41 H 4.024438 3.829145 2.732853 3.865126 3.816762 42 H 5.526110 6.122694 5.430980 6.168432 6.056169 43 H 5.005968 5.062251 4.689680 5.088460 5.346622 44 H 2.723415 1.089728 2.184778 2.814940 4.226742 45 H 3.298564 1.089312 2.176810 2.736775 4.182393 46 H 6.074139 4.221447 2.782901 2.169003 1.091237 47 H 6.847882 4.711470 3.512074 2.171575 1.091884 48 H 5.883187 4.244888 2.834041 2.176280 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.228434 1.363589 0.000000 19 C 7.737881 6.605802 5.700074 0.000000 20 C 3.598262 2.533243 1.473628 4.226526 0.000000 21 C 4.717737 3.027414 2.501034 3.716666 1.399030 22 C 5.973161 4.402431 3.771834 2.452046 2.418969 23 C 6.320253 5.196617 4.265979 1.434105 2.792421 24 C 5.542069 4.933510 3.763134 2.452412 2.418819 25 C 4.160619 3.753817 2.487075 3.717770 1.398226 26 C 3.869683 6.254493 5.763023 10.292226 6.769256 27 C 4.877832 7.244392 6.563957 10.535802 7.381041 28 C 6.127390 8.531584 7.912590 11.871880 8.758434 29 C 6.575903 8.989017 8.555030 12.914868 9.551380 30 C 5.869656 8.217829 7.963097 12.726317 9.094200 31 C 4.530800 6.860292 6.611839 11.482026 7.765297 32 H 6.779260 7.973574 7.071668 8.867952 7.151049 33 H 5.740503 7.649380 7.230172 11.271287 8.083768 34 H 2.446055 4.195721 3.181115 7.097559 3.785406 35 H 2.120249 4.266559 4.331831 9.798672 5.703164 36 H 3.489716 1.079266 2.204932 6.596984 2.932570 37 H 4.820481 2.742325 2.723900 4.581781 2.158159 38 H 6.859191 5.066665 4.644435 2.672500 3.401544 39 H 6.184141 5.870633 4.631904 2.673257 3.401419 40 H 3.783630 4.021847 2.686505 4.590647 2.147856 41 H 4.900565 7.147492 6.293481 9.781198 6.924270 42 H 7.639145 10.054335 9.630631 13.933071 10.621279 43 H 6.510048 8.773314 8.658985 13.614163 9.865033 44 H 3.389353 5.161927 5.012008 9.861901 6.124703 45 H 2.567987 3.954269 3.546441 8.108646 4.479490 46 H 2.769479 4.792806 4.198819 8.596714 5.102276 47 H 2.685312 4.465159 4.391605 9.445472 5.586791 48 H 3.436899 5.699029 5.407310 10.257440 6.537196 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405750 1.398168 0.000000 24 C 2.783930 2.421554 1.397331 0.000000 25 C 2.409969 2.784340 2.406041 1.384500 0.000000 26 C 8.033540 9.073100 9.028997 7.928462 6.721279 27 C 8.705359 9.612953 9.370707 8.156847 7.073828 28 C 10.085487 10.994505 10.729935 9.495210 8.435107 29 C 10.840853 11.848840 11.710607 10.531321 9.390696 30 C 10.317318 11.424122 11.447861 10.363490 9.135312 31 C 8.963536 10.093012 10.176031 9.142784 7.884069 32 H 7.917657 8.355956 8.080430 7.323728 6.828227 33 H 9.087876 10.045260 10.104164 9.212104 8.163939 34 H 5.109213 5.999292 5.842501 4.729741 3.542972 35 H 6.797216 8.065710 8.394298 7.543159 6.170792 36 H 2.929237 4.246230 5.260244 5.270832 4.274867 37 H 1.083913 2.131863 3.383535 3.867632 3.396736 38 H 2.145067 1.083655 2.154781 3.403009 3.867970 39 H 3.867691 3.403179 2.153987 1.083768 2.145975 40 H 3.390564 3.867143 3.388394 2.140787 1.082823 41 H 8.267510 9.060854 8.686980 7.420251 6.438132 42 H 11.917643 12.914929 12.748383 11.548706 10.429478 43 H 11.040763 12.199659 12.307056 11.269431 10.008771 44 H 7.078760 8.231267 8.542548 7.774090 6.545244 45 H 5.410344 6.504308 6.800011 6.088008 4.905945 46 H 6.455543 7.444803 7.324746 6.171269 4.939878 47 H 6.781541 7.939797 8.094986 7.132906 5.819236 48 H 7.837322 8.942158 8.944583 7.837377 6.554353 26 27 28 29 30 26 C 0.000000 27 C 1.392507 0.000000 28 C 2.402467 1.383703 0.000000 29 C 2.822781 2.427077 1.382969 0.000000 30 C 2.441701 2.784403 2.377642 1.389077 0.000000 31 C 1.392692 2.374748 2.713777 2.389327 1.382119 32 H 5.632536 5.621322 6.441576 7.202681 7.212399 33 H 3.158755 3.674292 4.078908 4.073902 3.604597 34 H 3.200687 3.617024 4.999507 5.880531 5.636480 35 H 2.761816 4.036580 4.988311 5.045015 4.093031 36 H 7.308916 8.319966 9.601888 10.029194 9.214110 37 H 8.332505 9.144711 10.510486 11.151844 10.504179 38 H 10.048380 10.633926 12.017191 12.841463 12.370274 39 H 8.152954 8.197523 9.483545 10.612320 10.585789 40 H 5.907561 6.143574 7.482883 8.488237 8.325289 41 H 2.145564 1.081273 2.144068 3.400225 3.865553 42 H 3.905629 3.401302 2.143802 1.083110 2.163246 43 H 3.407172 3.867129 3.375743 2.163591 1.083338 44 H 2.737797 3.985112 4.917085 4.971852 4.037127 45 H 3.460837 4.488758 5.708085 6.128431 5.422332 46 H 3.319654 3.649368 4.728945 5.434971 5.218793 47 H 4.008384 4.724690 5.634885 5.958471 5.406786 48 H 2.672300 3.194720 3.928138 4.238091 3.852537 31 32 33 34 35 31 C 0.000000 32 H 6.475126 0.000000 33 H 3.109545 4.160928 0.000000 34 H 4.435067 5.010498 4.969257 0.000000 35 H 2.826762 7.126732 4.785070 3.487434 0.000000 36 H 7.859315 8.783335 8.577448 5.236139 5.210940 37 H 9.128636 8.378075 9.262737 5.636958 6.806504 38 H 11.023812 9.107981 10.880793 7.021457 8.932063 39 H 9.440711 7.371509 9.487249 5.015079 8.082042 40 H 7.132489 6.469042 7.584355 2.760343 5.632495 41 H 3.363337 5.284111 4.234174 3.181732 4.520600 42 H 3.383808 7.982277 4.838301 6.933214 6.051312 43 H 2.132392 7.998724 4.106708 6.554548 4.561432 44 H 2.797697 5.158057 2.683160 3.643568 2.564174 45 H 4.097917 4.598925 3.786594 2.557984 3.028042 46 H 4.242959 7.410526 6.252054 2.657390 3.060033 47 H 4.430120 8.593340 6.840398 3.887058 2.515082 48 H 3.071174 7.889104 5.747775 3.758072 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.317166 0.000000 38 H 4.708882 2.456399 0.000000 39 H 6.282301 4.951363 4.297504 0.000000 40 H 4.743886 4.291937 4.950782 2.470615 0.000000 41 H 8.223440 8.818162 10.104164 7.358276 5.461953 42 H 11.090493 12.234131 13.912720 11.588772 9.506793 43 H 9.720624 11.143727 13.113900 11.544638 9.241208 44 H 6.057608 7.088917 9.035323 8.288985 6.108868 45 H 4.862766 5.512703 7.320259 6.658217 4.599140 46 H 5.800502 6.886168 8.469047 6.398234 4.060626 47 H 5.352259 6.962714 8.868322 7.552283 5.161589 48 H 6.692241 8.111062 9.929620 8.104963 5.719069 41 42 43 44 45 41 H 0.000000 42 H 4.282541 0.000000 43 H 4.948383 2.524702 0.000000 44 H 4.475692 5.970870 4.511003 0.000000 45 H 4.571572 7.186147 6.067962 1.770393 0.000000 46 H 3.490868 6.388947 6.052306 4.763457 4.409813 47 H 4.893706 6.871862 5.985227 4.911949 4.828210 48 H 3.557451 5.133378 4.547471 4.419175 4.744227 46 47 48 46 H 0.000000 47 H 1.773335 0.000000 48 H 1.772266 1.768293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300814 0.0724443 0.0654711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4696545894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000420 -0.000009 0.000063 Rot= 1.000000 0.000002 -0.000004 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1282 221. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636877 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002377 -0.000004977 0.000001178 2 9 0.000003112 0.000006265 -0.000004542 3 9 0.000005496 -0.000000505 -0.000004362 4 8 -0.000001684 -0.000005517 -0.000005260 5 7 -0.000012188 0.000015770 0.000000064 6 7 0.000013042 -0.000000375 -0.000002729 7 7 0.000004599 0.000000200 -0.000001368 8 7 -0.000014768 0.000001423 -0.000004430 9 7 -0.000005519 0.000006415 -0.000006542 10 6 -0.000001397 -0.000005394 0.000007735 11 6 -0.000000531 -0.000010546 0.000008329 12 6 0.000002389 -0.000021336 -0.000005898 13 6 -0.000011988 0.000019275 -0.000006061 14 6 0.000002026 -0.000006127 0.000005517 15 6 0.000004562 0.000007539 0.000005972 16 6 0.000028235 -0.000004396 -0.000001207 17 6 -0.000002229 0.000004950 -0.000000234 18 6 0.000002424 -0.000004192 0.000004588 19 6 0.000008802 -0.000016955 0.000009440 20 6 0.000001605 -0.000001183 0.000000509 21 6 0.000001681 -0.000002454 -0.000011747 22 6 0.000008066 -0.000003348 -0.000007222 23 6 -0.000006380 0.000005760 -0.000000629 24 6 -0.000003989 0.000001010 0.000003950 25 6 -0.000007749 0.000003023 0.000003964 26 6 0.000001457 -0.000004731 0.000004680 27 6 0.000004894 -0.000000191 -0.000002559 28 6 -0.000012785 0.000000466 0.000015004 29 6 0.000004955 0.000003493 -0.000005073 30 6 0.000003417 -0.000000333 -0.000003069 31 6 -0.000006833 -0.000002115 0.000009033 32 1 0.000001948 0.000001888 -0.000000949 33 1 0.000000096 0.000003115 0.000000112 34 1 -0.000004306 0.000004293 -0.000001284 35 1 0.000000906 0.000001916 -0.000001194 36 1 0.000000367 0.000001449 0.000001234 37 1 -0.000001822 -0.000000172 0.000000456 38 1 0.000001044 -0.000001544 -0.000000679 39 1 -0.000001501 -0.000000801 0.000000833 40 1 -0.000001293 0.000000219 -0.000002297 41 1 0.000000338 0.000000409 -0.000001788 42 1 -0.000001231 0.000001019 0.000001623 43 1 -0.000000293 0.000001307 -0.000000124 44 1 -0.000001867 0.000004200 -0.000006798 45 1 0.000003556 0.000001656 0.000004034 46 1 -0.000002091 0.000000710 -0.000000921 47 1 -0.000004157 -0.000002057 0.000000383 48 1 -0.000000038 0.000001480 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028235 RMS 0.000006119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012817 RMS 0.000003623 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.39D-08 DEPred=-7.83D-08 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.72D-03 DXMaxT set to 9.50D-02 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00285 0.00328 0.00753 0.00957 Eigenvalues --- 0.00989 0.01114 0.01275 0.01559 0.01639 Eigenvalues --- 0.01811 0.01885 0.02026 0.02113 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02230 0.02238 0.02243 0.02248 0.02262 Eigenvalues --- 0.02264 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02393 0.02473 0.02525 0.02573 0.03151 Eigenvalues --- 0.04390 0.04455 0.04629 0.05113 0.05409 Eigenvalues --- 0.05520 0.05602 0.05929 0.06021 0.06717 Eigenvalues --- 0.06924 0.08219 0.08533 0.09571 0.12691 Eigenvalues --- 0.15331 0.15694 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16027 0.16087 0.16533 0.17129 Eigenvalues --- 0.18670 0.19277 0.20518 0.22014 0.22153 Eigenvalues --- 0.22352 0.22910 0.22996 0.23491 0.23633 Eigenvalues --- 0.23929 0.24394 0.24730 0.24934 0.24985 Eigenvalues --- 0.25010 0.25047 0.25181 0.25816 0.26028 Eigenvalues --- 0.26774 0.27856 0.28869 0.29653 0.30328 Eigenvalues --- 0.30884 0.32695 0.33498 0.34543 0.34661 Eigenvalues --- 0.34698 0.34739 0.35020 0.35055 0.35434 Eigenvalues --- 0.35499 0.35534 0.35557 0.35580 0.35621 Eigenvalues --- 0.35668 0.35838 0.35933 0.36108 0.36319 Eigenvalues --- 0.38043 0.40046 0.40428 0.42193 0.42796 Eigenvalues --- 0.43344 0.43670 0.44795 0.46084 0.46891 Eigenvalues --- 0.46951 0.47089 0.47234 0.47272 0.47630 Eigenvalues --- 0.48101 0.48565 0.49183 0.50629 0.52386 Eigenvalues --- 0.52553 0.53257 0.53988 0.56018 0.60333 Eigenvalues --- 0.64613 0.65724 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.61718487D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04624 0.08569 0.00403 -0.13052 -0.02452 RFO-DIIS coefs: -0.02924 0.03543 0.02157 -0.00563 -0.00305 Iteration 1 RMS(Cart)= 0.00034410 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27857 0.00000 0.00002 0.00001 0.00002 3.27859 R2 3.24768 -0.00000 -0.00001 -0.00001 -0.00001 3.24767 R3 2.56486 -0.00000 -0.00000 -0.00001 -0.00001 2.56485 R4 2.54320 0.00001 -0.00000 0.00002 0.00001 2.54322 R5 2.65833 -0.00001 0.00003 -0.00003 -0.00001 2.65832 R6 1.84611 -0.00000 -0.00001 0.00000 -0.00001 1.84610 R7 2.55566 0.00001 -0.00003 0.00005 0.00002 2.55568 R8 2.53958 -0.00001 0.00003 -0.00004 -0.00001 2.53957 R9 2.73766 0.00000 0.00002 -0.00000 0.00002 2.73768 R10 2.48969 -0.00000 -0.00001 -0.00000 -0.00001 2.48968 R11 2.56701 -0.00000 0.00002 -0.00001 0.00001 2.56702 R12 2.49269 0.00000 -0.00003 0.00004 0.00001 2.49269 R13 2.45753 -0.00001 0.00000 -0.00002 -0.00001 2.45751 R14 2.61089 0.00000 -0.00001 0.00001 0.00001 2.61089 R15 2.18700 -0.00001 0.00001 -0.00001 -0.00000 2.18700 R16 2.04280 0.00000 -0.00001 0.00001 0.00000 2.04280 R17 2.04162 0.00000 -0.00001 0.00001 0.00000 2.04163 R18 2.93246 -0.00001 0.00003 -0.00005 -0.00002 2.93244 R19 2.05929 0.00001 -0.00001 0.00002 0.00001 2.05930 R20 2.05850 0.00000 -0.00001 0.00001 0.00000 2.05850 R21 2.95420 -0.00001 0.00004 -0.00003 0.00000 2.95421 R22 2.88274 -0.00001 -0.00000 -0.00003 -0.00004 2.88271 R23 2.90102 -0.00001 -0.00000 -0.00003 -0.00003 2.90099 R24 2.84761 -0.00000 -0.00003 0.00003 -0.00000 2.84761 R25 2.06319 0.00000 -0.00002 0.00001 -0.00000 2.06319 R26 2.06214 -0.00000 -0.00000 -0.00000 -0.00001 2.06213 R27 2.06336 0.00000 -0.00000 0.00002 0.00001 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00001 -0.00001 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78475 -0.00000 0.00002 -0.00002 -0.00001 2.78475 R32 2.71007 0.00001 -0.00001 0.00003 0.00002 2.71008 R33 2.64378 -0.00001 0.00001 -0.00003 -0.00002 2.64376 R34 2.64226 -0.00001 0.00001 -0.00003 -0.00002 2.64224 R35 2.61456 0.00000 0.00001 0.00001 0.00001 2.61457 R36 2.04830 0.00000 -0.00001 0.00001 0.00000 2.04830 R37 2.64215 -0.00001 0.00001 -0.00003 -0.00002 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64057 -0.00000 0.00000 -0.00001 -0.00001 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00001 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00001 0.00000 2.04624 R43 2.63146 0.00000 0.00000 0.00000 0.00001 2.63146 R44 2.63181 0.00001 -0.00001 0.00001 0.00000 2.63181 R45 2.61482 -0.00001 -0.00000 -0.00002 -0.00002 2.61480 R46 2.04331 -0.00000 0.00001 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00001 -0.00001 0.00000 2.61343 R48 2.62497 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00001 -0.00000 2.04678 R50 2.61183 0.00001 0.00001 0.00001 0.00002 2.61184 R51 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 -0.00003 0.00004 0.00001 1.56231 A2 1.86402 -0.00001 0.00010 -0.00016 -0.00005 1.86396 A3 1.90974 -0.00000 0.00006 -0.00007 -0.00002 1.90972 A4 2.11221 -0.00000 -0.00009 0.00007 -0.00002 2.11219 A5 2.26090 0.00000 0.00003 0.00000 0.00004 2.26094 A6 1.79123 0.00000 -0.00011 0.00013 0.00002 1.79125 A7 1.78791 0.00000 -0.00009 0.00009 0.00000 1.78791 A8 1.96068 0.00000 -0.00002 0.00004 0.00001 1.96070 A9 2.00669 -0.00000 0.00012 -0.00014 -0.00001 2.00668 A10 2.12451 0.00000 -0.00007 0.00010 0.00003 2.12454 A11 2.15196 -0.00000 -0.00006 0.00004 -0.00002 2.15195 A12 1.92921 0.00000 0.00001 -0.00000 0.00001 1.92922 A13 2.14572 0.00000 -0.00001 -0.00000 -0.00001 2.14571 A14 2.20823 -0.00000 -0.00000 0.00000 0.00000 2.20823 A15 1.96759 0.00001 0.00003 0.00001 0.00005 1.96764 A16 1.89827 -0.00000 0.00003 -0.00005 -0.00001 1.89826 A17 1.85643 -0.00001 -0.00003 -0.00003 -0.00006 1.85637 A18 1.92646 -0.00000 0.00002 -0.00003 -0.00002 1.92645 A19 1.91595 -0.00000 -0.00003 0.00005 0.00002 1.91596 A20 1.89673 0.00000 -0.00002 0.00005 0.00002 1.89676 A21 1.91566 0.00000 -0.00001 0.00002 0.00001 1.91566 A22 1.92464 -0.00001 -0.00003 -0.00005 -0.00008 1.92456 A23 1.86943 -0.00000 0.00002 -0.00007 -0.00005 1.86938 A24 1.91221 -0.00000 0.00001 -0.00000 0.00001 1.91221 A25 1.91379 0.00000 -0.00000 0.00005 0.00005 1.91384 A26 1.92773 0.00001 0.00001 0.00005 0.00007 1.92780 A27 1.94732 0.00000 -0.00001 0.00000 -0.00001 1.94732 A28 1.93286 -0.00000 -0.00012 0.00011 -0.00000 1.93286 A29 1.88248 -0.00000 0.00008 -0.00009 -0.00001 1.88247 A30 1.90818 -0.00000 0.00005 -0.00004 0.00002 1.90819 A31 1.90169 0.00000 0.00001 -0.00002 -0.00001 1.90168 A32 1.89005 0.00000 -0.00002 0.00002 0.00001 1.89006 A33 1.92341 0.00000 0.00005 -0.00002 0.00003 1.92344 A34 1.92629 0.00000 -0.00002 0.00001 -0.00000 1.92629 A35 1.93349 -0.00000 -0.00003 0.00000 -0.00003 1.93346 A36 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A37 1.89530 -0.00000 0.00001 -0.00000 0.00001 1.89531 A38 1.88826 0.00000 -0.00001 0.00001 -0.00000 1.88825 A39 1.98323 -0.00000 0.00003 -0.00005 -0.00002 1.98322 A40 2.14134 -0.00001 -0.00002 -0.00004 -0.00006 2.14128 A41 2.15824 0.00001 -0.00002 0.00009 0.00008 2.15832 A42 1.92823 -0.00000 0.00003 -0.00003 -0.00000 1.92823 A43 2.10971 0.00000 -0.00001 0.00002 0.00000 2.10971 A44 2.24503 0.00000 -0.00001 0.00001 -0.00000 2.24503 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08630 -0.00000 0.00000 -0.00000 0.00000 2.08630 A47 2.20656 0.00000 -0.00000 0.00000 0.00000 2.20657 A48 2.11260 0.00000 0.00001 0.00001 0.00001 2.11261 A49 2.09396 0.00000 -0.00001 0.00000 -0.00000 2.09396 A50 2.07662 -0.00000 -0.00000 -0.00001 -0.00001 2.07661 A51 2.10764 0.00000 0.00000 0.00000 0.00001 2.10765 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07756 -0.00000 -0.00000 -0.00000 -0.00000 2.07756 A54 2.08964 0.00000 -0.00001 0.00002 0.00001 2.08965 A55 2.09958 -0.00000 -0.00000 0.00000 0.00000 2.09958 A56 2.09393 -0.00000 0.00001 -0.00002 -0.00001 2.09392 A57 2.09321 0.00000 -0.00001 0.00002 0.00001 2.09322 A58 2.09475 0.00000 -0.00001 0.00002 0.00001 2.09475 A59 2.09523 -0.00001 0.00001 -0.00003 -0.00002 2.09521 A60 2.08994 0.00000 -0.00001 0.00002 0.00001 2.08995 A61 2.09370 -0.00000 0.00001 -0.00002 -0.00001 2.09370 A62 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A63 2.10726 0.00000 0.00001 -0.00000 0.00001 2.10726 A64 2.08364 -0.00000 -0.00001 -0.00000 -0.00002 2.08362 A65 2.09226 0.00000 0.00001 0.00001 0.00001 2.09227 A66 2.10578 -0.00001 -0.00001 -0.00003 -0.00004 2.10575 A67 2.13530 0.00001 0.00001 0.00002 0.00004 2.13533 A68 2.04200 -0.00000 -0.00000 0.00000 0.00000 2.04200 A69 2.09180 0.00000 0.00001 -0.00001 0.00000 2.09180 A70 2.09039 0.00000 0.00001 0.00001 0.00002 2.09041 A71 2.10100 -0.00000 -0.00002 -0.00000 -0.00002 2.10098 A72 2.06841 -0.00000 0.00000 -0.00000 -0.00000 2.06841 A73 2.07455 -0.00000 0.00001 -0.00002 -0.00001 2.07454 A74 2.14023 0.00001 -0.00001 0.00002 0.00001 2.14024 A75 2.06164 -0.00000 0.00001 -0.00002 -0.00001 2.06163 A76 2.09912 0.00000 -0.00001 0.00002 0.00001 2.09913 A77 2.12243 0.00000 -0.00000 0.00000 -0.00000 2.12243 A78 2.07919 0.00000 -0.00001 0.00002 0.00001 2.07920 A79 2.12269 -0.00000 -0.00000 -0.00001 -0.00001 2.12268 A80 2.08130 -0.00000 0.00001 -0.00001 0.00000 2.08130 A81 2.07814 0.00001 0.00000 0.00003 0.00003 2.07817 A82 2.05352 -0.00001 -0.00001 -0.00001 -0.00002 2.05351 A83 2.15151 -0.00000 0.00000 -0.00002 -0.00001 2.15150 A84 3.14115 -0.00000 -0.00006 0.00003 -0.00003 3.14112 A85 3.14233 -0.00001 -0.00004 -0.00008 -0.00012 3.14221 D1 0.00014 0.00000 -0.00000 0.00008 0.00008 0.00022 D2 3.11351 0.00000 0.00005 -0.00000 0.00005 3.11356 D3 0.00695 -0.00000 -0.00002 -0.00004 -0.00007 0.00688 D4 -3.11414 -0.00000 0.00000 -0.00007 -0.00007 -3.11420 D5 1.26365 -0.00000 -0.00011 -0.00005 -0.00016 1.26349 D6 -0.84459 0.00000 -0.00010 -0.00003 -0.00013 -0.84472 D7 -2.94297 -0.00000 -0.00011 -0.00002 -0.00013 -2.94310 D8 0.00114 0.00000 0.00002 0.00003 0.00005 0.00119 D9 3.11745 -0.00000 0.00003 -0.00008 -0.00005 3.11740 D10 -0.00185 -0.00000 -0.00001 -0.00002 -0.00003 -0.00188 D11 -3.13487 0.00000 0.00006 -0.00003 0.00002 -3.13485 D12 -3.11534 0.00000 -0.00002 0.00010 0.00008 -3.11526 D13 0.03482 0.00000 0.00005 0.00009 0.00014 0.03495 D14 -1.56450 0.00000 0.00019 0.00008 0.00026 -1.56423 D15 2.57616 0.00000 0.00012 0.00015 0.00026 2.57643 D16 0.53612 0.00000 0.00015 0.00013 0.00027 0.53640 D17 1.54617 0.00000 0.00020 -0.00006 0.00014 1.54631 D18 -0.59635 0.00000 0.00013 0.00001 0.00014 -0.59621 D19 -2.63639 0.00000 0.00015 -0.00000 0.00015 -2.63624 D20 -0.00011 -0.00000 -0.00003 -0.00002 -0.00005 -0.00016 D21 3.13441 -0.00000 0.00002 -0.00004 -0.00002 3.13439 D22 -0.00095 0.00000 0.00002 0.00001 0.00003 -0.00092 D23 -3.13535 0.00000 -0.00003 0.00003 0.00000 -3.13535 D24 0.00164 -0.00000 -0.00000 0.00001 0.00000 0.00164 D25 3.13429 -0.00000 -0.00008 0.00002 -0.00006 3.13423 D26 -0.00719 -0.00000 0.00003 -0.00010 -0.00007 -0.00725 D27 -3.12024 -0.00000 -0.00003 -0.00001 -0.00004 -3.12028 D28 0.01287 0.00000 -0.00005 0.00006 0.00001 0.01289 D29 -3.14105 0.00000 -0.00003 0.00006 0.00004 -3.14101 D30 0.92215 -0.00000 -0.00032 -0.00000 -0.00032 0.92183 D31 3.03790 -0.00001 -0.00036 -0.00006 -0.00042 3.03748 D32 -1.12690 0.00000 -0.00034 0.00004 -0.00030 -1.12720 D33 3.04883 0.00000 -0.00024 -0.00008 -0.00032 3.04851 D34 -1.11862 -0.00001 -0.00028 -0.00013 -0.00041 -1.11903 D35 0.99977 0.00000 -0.00026 -0.00003 -0.00029 0.99948 D36 -1.14395 0.00000 -0.00028 -0.00001 -0.00029 -1.14425 D37 0.97179 -0.00001 -0.00032 -0.00006 -0.00039 0.97140 D38 3.09018 0.00000 -0.00030 0.00003 -0.00027 3.08991 D39 -1.05285 0.00000 -0.00001 0.00000 -0.00000 -1.05285 D40 1.07701 -0.00000 -0.00003 0.00004 0.00001 1.07702 D41 -3.14083 0.00000 -0.00006 0.00008 0.00001 -3.14082 D42 3.12003 0.00000 0.00002 0.00001 0.00003 3.12006 D43 -1.03330 0.00000 0.00000 0.00005 0.00005 -1.03325 D44 1.03205 0.00000 -0.00003 0.00009 0.00005 1.03210 D45 1.01007 -0.00000 0.00001 -0.00009 -0.00008 1.00999 D46 3.13992 -0.00000 -0.00001 -0.00005 -0.00006 3.13986 D47 -1.07792 -0.00000 -0.00005 -0.00001 -0.00006 -1.07798 D48 -0.01095 -0.00000 0.00002 -0.00004 -0.00002 -0.01098 D49 -3.13652 -0.00000 0.00004 -0.00003 0.00001 -3.13651 D50 2.06681 0.00000 0.00001 -0.00003 -0.00002 2.06680 D51 -1.05875 0.00000 0.00003 -0.00002 0.00002 -1.05873 D52 -2.10736 0.00000 0.00003 0.00004 0.00007 -2.10729 D53 1.05027 0.00000 0.00005 0.00005 0.00010 1.05037 D54 1.00270 -0.00000 0.00005 0.00006 0.00011 1.00281 D55 3.09703 -0.00000 0.00007 0.00005 0.00012 3.09715 D56 -1.09519 -0.00000 0.00002 0.00007 0.00010 -1.09509 D57 -1.14132 0.00000 0.00017 -0.00006 0.00010 -1.14121 D58 0.95301 0.00000 0.00019 -0.00007 0.00012 0.95313 D59 3.04398 0.00000 0.00014 -0.00005 0.00009 3.04407 D60 3.07930 -0.00000 0.00015 -0.00006 0.00009 3.07939 D61 -1.10957 -0.00000 0.00017 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D80 3.11322 0.00000 0.00002 0.00000 0.00002 3.11324 D81 -3.13227 -0.00000 -0.00000 -0.00002 -0.00002 -3.13229 D82 0.00169 -0.00000 -0.00000 -0.00001 -0.00001 0.00168 D83 0.00740 -0.00000 -0.00000 -0.00001 -0.00001 0.00739 D84 3.14136 0.00000 -0.00000 -0.00001 -0.00001 3.14136 D85 0.00657 -0.00000 0.00000 -0.00001 -0.00001 0.00657 D86 3.13911 -0.00000 0.00000 -0.00001 -0.00001 3.13910 D87 -3.11742 -0.00000 -0.00001 0.00000 -0.00001 -3.11743 D88 0.01511 -0.00000 -0.00001 0.00000 -0.00001 0.01510 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13891 D90 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D91 0.00635 0.00000 -0.00001 0.00000 -0.00001 0.00635 D92 -3.13187 0.00000 -0.00001 0.00000 -0.00000 -3.13187 D93 3.14115 -0.00000 0.00001 -0.00000 0.00001 3.14116 D94 0.00279 -0.00000 0.00001 0.00000 0.00001 0.00280 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14102 D97 -0.00030 0.00000 -0.00000 0.00001 0.00000 -0.00030 D98 -3.13422 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D99 3.13805 0.00000 -0.00000 0.00001 0.00001 3.13806 D100 0.00413 -0.00000 -0.00000 -0.00000 -0.00000 0.00412 D101 -3.12637 0.00000 0.00001 0.00001 0.00003 -3.12634 D102 0.01457 0.00000 0.00004 -0.00001 0.00003 0.01460 D103 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.14096 -0.00000 0.00002 -0.00002 0.00000 3.14096 D105 -0.01223 0.00000 0.00005 -0.00002 0.00003 -0.01220 D106 3.12625 -0.00000 -0.00002 -0.00000 -0.00002 3.12623 D107 -3.13835 0.00000 0.00007 -0.00001 0.00006 -3.13829 D108 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D109 3.14116 -0.00000 0.00001 -0.00003 -0.00002 3.14114 D110 -0.00016 0.00000 -0.00001 0.00001 -0.00000 -0.00017 D111 0.00023 -0.00000 -0.00002 -0.00000 -0.00002 0.00021 D112 -3.14109 0.00000 -0.00004 0.00003 -0.00001 -3.14110 D113 -3.14118 0.00000 0.00001 0.00000 0.00001 -3.14117 D114 0.00020 0.00000 -0.00002 0.00004 0.00001 0.00021 D115 0.00014 -0.00000 0.00003 -0.00003 -0.00000 0.00013 D116 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D117 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00004 D118 -3.14103 -0.00000 -0.00004 0.00003 -0.00001 -3.14104 D119 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D120 0.00077 -0.00000 -0.00001 0.00000 -0.00001 0.00076 D121 3.13836 -0.00000 -0.00005 -0.00001 -0.00006 3.13830 D122 -0.00016 -0.00000 0.00001 -0.00003 -0.00002 -0.00018 D123 -0.00376 -0.00000 -0.00004 -0.00000 -0.00004 -0.00380 D124 3.14090 0.00000 0.00003 -0.00002 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002025 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-1.304611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977299 7.926712 6.672223 2 9 0 -1.993769 10.817143 2.821623 3 9 0 2.363601 9.382300 -0.058404 4 8 0 1.084999 8.420025 4.465489 5 7 0 1.126257 11.195112 5.090863 6 7 0 2.137947 10.916623 5.944056 7 7 0 2.709452 12.613965 4.571222 8 7 0 -0.491417 7.381683 6.489707 9 7 0 3.767734 4.254531 11.992150 10 6 0 3.059312 11.790670 5.593500 11 6 0 1.488457 12.206310 4.283209 12 6 0 -0.102490 10.428019 5.114083 13 6 0 -0.055451 9.191601 4.177558 14 6 0 -1.350370 8.337738 4.372507 15 6 0 -1.365909 7.115753 3.443442 16 6 0 -1.476976 7.878975 5.802271 17 6 0 -2.193209 7.230041 8.033626 18 6 0 -0.873846 7.013921 7.765399 19 6 0 2.984793 4.722983 11.280164 20 6 0 0.121582 6.431412 8.682665 21 6 0 -0.114078 6.373143 10.060462 22 6 0 0.818273 5.811637 10.914686 23 6 0 2.013882 5.302970 10.398333 24 6 0 2.264560 5.363172 9.024995 25 6 0 1.323045 5.923852 8.178804 26 6 0 0.067401 9.650341 2.727901 27 6 0 1.176700 9.298070 1.963411 28 6 0 1.279855 9.738348 0.655696 29 6 0 0.315389 10.527860 0.056463 30 6 0 -0.796532 10.886665 0.807738 31 6 0 -0.896911 10.445664 2.113770 32 1 0 4.015158 11.841429 6.095842 33 1 0 0.839202 12.609826 3.519750 34 1 0 0.919137 7.979628 5.321589 35 1 0 -2.207875 8.971863 4.138886 36 1 0 -2.743384 7.004623 8.934353 37 1 0 -1.027088 6.784482 10.475290 38 1 0 0.629032 5.772498 11.980968 39 1 0 3.192026 4.968944 8.626327 40 1 0 1.512098 5.965424 7.113422 41 1 0 1.953108 8.682167 2.395856 42 1 0 0.435078 10.851155 -0.970319 43 1 0 -1.586229 11.502745 0.394889 44 1 0 -0.929243 11.082012 4.837873 45 1 0 -0.242904 10.104580 6.144750 46 1 0 -0.482230 6.499384 3.616611 47 1 0 -2.255505 6.509897 3.627249 48 1 0 -1.374723 7.425114 2.397018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714659 5.416642 0.000000 4 O 4.649226 4.234063 4.798584 0.000000 5 N 5.479261 3.876450 5.597522 2.844978 0.000000 6 N 5.969551 5.179823 6.199564 3.086723 1.352410 7 N 7.663138 5.330099 5.656563 4.498795 2.188533 8 N 2.551465 5.245406 7.418312 2.767797 4.372170 9 N 9.342484 12.663386 13.171236 9.011050 10.137891 10 C 7.248068 5.845056 6.182903 4.065903 2.084236 11 C 6.630635 4.023918 5.252667 3.812081 1.343881 12 C 4.116900 2.997286 5.824925 2.421332 1.448719 13 C 4.044811 2.870195 4.881757 1.406721 2.498922 14 C 2.846846 2.994437 5.875174 2.438533 3.848935 15 C 3.698548 3.805411 5.595481 2.958489 5.056288 16 C 1.734954 4.217128 7.166417 2.939972 4.275475 17 C 1.718594 6.330249 9.532979 4.989420 5.949831 18 C 2.540224 6.337163 8.792166 4.087004 5.351253 19 C 8.188012 11.552999 12.274293 7.982301 9.146041 20 C 3.985080 7.619787 9.494245 4.761021 6.050062 21 C 4.700189 8.699607 10.843679 6.077107 7.034681 22 C 6.072759 9.922718 11.642439 6.961822 7.936849 23 C 6.758683 10.191854 11.229719 6.765906 7.979627 24 C 6.291610 9.293061 9.933345 5.614695 7.126335 25 C 4.977368 7.977777 8.994177 4.480653 6.112306 26 C 5.272454 2.370366 3.620480 2.359745 3.015142 27 C 6.427226 3.618838 2.345968 2.653256 3.658178 28 C 7.589729 4.070830 1.345813 4.036145 4.670809 29 C 7.834287 3.614140 2.349611 4.947199 5.142753 30 C 6.921651 2.343917 3.605517 4.796209 4.705041 31 C 5.608264 1.357259 4.059559 3.682631 3.676678 32 H 8.034406 6.919312 6.830059 4.790604 3.126254 33 H 6.814347 3.424445 5.054098 4.302241 2.133591 34 H 4.124224 4.773503 5.744414 0.976916 3.230397 35 H 2.846428 2.277296 6.219654 3.354731 4.118923 36 H 2.454017 7.243114 10.611519 6.052324 6.877989 37 H 4.423949 8.704909 11.366800 6.576748 7.285781 38 H 6.769715 10.780590 12.688022 7.981211 8.782114 39 H 7.115299 9.735938 9.776940 5.801904 7.451985 40 H 4.918942 7.365447 7.989693 3.635798 5.620432 41 H 6.570155 4.507465 2.584973 2.259583 3.776458 42 H 8.865953 4.503253 2.590043 5.990059 6.110152 43 H 7.357174 2.554443 4.505876 5.762674 5.431794 44 H 4.185128 2.295350 6.140469 3.358871 2.074095 45 H 3.535287 3.823146 6.767177 2.724147 2.043169 46 H 4.195163 4.643254 5.469525 2.620241 5.177886 47 H 3.435144 4.389750 6.570455 3.938300 5.960680 48 H 4.593172 3.474100 4.882084 3.364321 5.265414 6 7 8 9 10 6 N 0.000000 7 N 2.256604 0.000000 8 N 4.439267 6.426735 0.000000 9 N 9.144348 11.228101 7.628652 0.000000 10 C 1.317483 1.358407 5.731495 9.911507 0.000000 11 C 2.200806 1.319077 5.662646 11.307239 2.087393 12 C 2.438677 3.602786 3.365081 10.019900 3.476154 13 C 3.302607 4.417265 2.968485 10.002962 4.296720 14 C 4.613976 5.899810 2.476767 10.046220 5.732265 15 C 5.742534 6.936194 3.180438 10.374068 6.786765 16 C 4.723884 6.439083 1.300459 8.885841 5.993568 17 C 6.059381 8.062937 2.302776 7.749607 7.371738 18 C 5.255404 7.375858 1.381626 6.857399 6.557759 19 C 8.219025 10.361144 6.488544 1.157310 9.071708 20 C 5.628750 7.862887 2.467357 5.383857 6.847981 21 C 6.531434 8.777923 3.729589 4.825805 7.705436 22 C 7.246349 9.491457 4.874502 3.504971 8.311805 23 C 7.167222 9.374949 5.086740 2.591423 8.140613 24 C 6.352089 8.521034 4.254114 3.506084 7.329360 25 C 5.530454 7.726214 2.875864 4.827499 6.642136 26 C 4.029179 4.377366 4.428348 11.341672 4.663068 27 C 4.403322 4.488336 5.190617 11.520692 4.789032 28 C 5.485564 5.064017 6.536586 12.836548 5.635637 29 C 6.175484 5.519639 7.206663 13.918835 6.307343 30 C 5.915558 5.425799 6.683021 13.780740 6.211947 31 C 4.909507 4.873033 5.357353 12.556729 5.437763 32 H 2.098149 2.150848 6.352455 9.611904 1.081002 33 H 3.229696 2.145564 6.158301 12.254338 3.146481 34 H 3.240201 5.024475 1.926577 8.153971 4.379306 35 H 5.091847 6.134486 3.316815 10.937773 6.148564 36 H 6.933471 8.957402 3.345120 7.701155 8.230360 37 H 6.901023 9.099595 4.065521 5.629550 8.098917 38 H 8.073609 10.297483 5.830852 3.486517 9.106284 39 H 6.609126 8.667358 4.894304 3.488637 7.466699 40 H 5.125766 7.218001 2.531577 5.640659 6.215909 41 H 4.197223 4.556677 4.942325 10.723138 4.594715 42 H 7.121280 6.244113 8.279349 14.921382 7.131130 43 H 6.708672 6.093393 7.438318 14.686660 6.977787 44 H 3.264759 3.957029 4.075866 10.948048 4.120890 45 H 2.523518 4.182034 2.755889 9.192408 3.748520 46 H 5.638646 6.963204 3.005531 9.656666 6.666957 47 H 6.639974 7.924741 3.473569 10.551666 7.745966 48 H 6.091877 6.952109 4.187149 11.338607 6.995445 11 12 13 14 15 11 C 0.000000 12 C 2.526614 0.000000 13 C 3.388699 1.551780 0.000000 14 C 4.799246 2.544881 1.563299 0.000000 15 C 5.896302 3.918977 2.562298 1.535139 0.000000 16 C 5.461426 2.976650 2.526542 1.506890 2.481716 17 C 7.237647 4.808524 4.825659 3.916780 4.665542 18 C 6.683339 4.390961 4.276057 3.673048 4.351070 19 C 10.353579 8.949822 8.925170 8.920528 9.277294 20 C 7.387354 5.362635 5.286396 4.937427 5.489118 21 C 8.364844 6.396001 6.523474 6.143361 6.775213 22 C 9.236746 7.470327 7.587915 7.340593 7.892456 23 C 9.237257 7.659534 7.622443 7.539137 7.942272 24 C 8.361543 6.822817 6.598255 6.600107 6.885172 25 C 7.394072 5.631358 5.346813 5.240409 5.574474 26 C 3.312304 2.515454 1.525464 2.537268 2.998418 27 C 3.733164 3.583273 2.536134 3.621059 3.663040 28 C 4.392403 4.718447 3.805980 4.763872 4.652913 29 C 4.696664 5.075836 4.348164 5.118557 5.093218 30 C 4.363660 4.385961 3.844233 4.417165 4.635828 31 C 3.673734 3.103755 2.557332 3.122638 3.616116 32 H 3.130974 4.462802 5.222190 6.635860 7.636958 33 H 1.080382 2.861636 3.594075 4.875670 5.920572 34 H 4.389441 2.661089 1.930675 2.485892 3.081420 35 H 4.913791 2.739352 2.163957 1.091791 2.153530 36 H 8.160831 5.769613 5.885147 4.952588 5.662146 37 H 8.606164 6.547732 6.811735 6.305638 7.047796 38 H 10.069163 8.328452 8.547046 8.269654 8.869808 39 H 8.610708 7.279505 6.940352 7.076519 7.228130 40 H 6.852687 5.149661 4.635162 4.618897 4.803638 41 H 4.024622 3.829131 2.732818 3.865068 3.816669 42 H 5.526808 6.122742 5.430964 6.168540 6.056242 43 H 5.006768 5.062342 4.689696 5.088648 5.346766 44 H 2.723411 1.089733 2.184761 2.815129 4.226857 45 H 3.298517 1.089314 2.176813 2.736615 4.182260 46 H 6.074287 4.221469 2.782955 2.169008 1.091233 47 H 6.848113 4.711458 3.512067 2.171562 1.091891 48 H 5.883481 4.244816 2.833951 2.176243 1.091231 16 17 18 19 20 16 C 0.000000 17 C 2.431677 0.000000 18 C 2.228443 1.363588 0.000000 19 C 7.737893 6.605835 5.700094 0.000000 20 C 3.598263 2.533242 1.473625 4.226548 0.000000 21 C 4.717756 3.027396 2.501032 3.716679 1.399020 22 C 5.973177 4.402431 3.771838 2.452050 2.418970 23 C 6.320259 5.196638 4.265989 1.434113 2.792435 24 C 5.542049 4.933529 3.763130 2.452420 2.418818 25 C 4.160593 3.753831 2.487063 3.717786 1.398215 26 C 3.869701 6.254512 5.763075 10.292290 6.769317 27 C 4.877773 7.244345 6.563927 10.535773 7.381014 28 C 6.127366 8.531567 7.912572 11.871816 8.758405 29 C 6.575977 8.989094 8.555100 12.914867 9.551430 30 C 5.869801 8.217972 7.963238 12.726394 9.094322 31 C 4.530939 6.860417 6.611982 11.482138 7.765432 32 H 6.778700 7.972686 7.070687 8.866292 7.149816 33 H 5.740691 7.649358 7.230091 11.270753 8.083531 34 H 2.445923 4.195679 3.181129 7.097697 3.785485 35 H 2.120252 4.266516 4.331832 9.798706 5.703174 36 H 3.489731 1.079266 2.204930 6.597024 2.932567 37 H 4.820521 2.742276 2.723901 4.581789 2.158149 38 H 6.859214 5.066654 4.644437 2.672493 3.401541 39 H 6.184105 5.870656 4.631894 2.673256 3.401413 40 H 3.783564 4.021856 2.686475 4.590668 2.147836 41 H 4.900434 7.147382 6.293386 9.781127 6.924186 42 H 7.639226 10.054421 9.630701 13.933050 10.621323 43 H 6.510255 8.773524 8.659183 13.614281 9.865205 44 H 3.389620 5.162183 5.012269 9.862051 6.124928 45 H 2.567790 3.954050 3.546374 8.108766 4.479512 46 H 2.769458 4.792842 4.198875 8.596854 5.102363 47 H 2.685368 4.465272 4.391732 9.445681 5.586943 48 H 3.436887 5.699064 5.407353 10.257543 6.537257 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783909 2.421528 1.397326 0.000000 25 C 2.409943 2.784320 2.406047 1.384505 0.000000 26 C 8.033643 9.073197 9.029061 7.928475 6.721287 27 C 8.705374 9.612960 9.370678 8.156766 7.073745 28 C 10.085499 10.994498 10.729881 9.495103 8.435010 29 C 10.840946 11.848910 11.710620 10.531279 9.390670 30 C 10.317487 11.424268 11.447951 10.363521 9.135356 31 C 8.963715 10.093175 10.176149 9.142847 7.884138 32 H 7.916499 8.354623 8.078860 7.322045 6.826707 33 H 9.087677 10.044943 10.103708 9.211588 8.163525 34 H 5.109330 5.999425 5.842628 4.729823 3.543026 35 H 6.797235 8.065734 8.394325 7.543169 6.170795 36 H 2.929188 4.246215 5.260270 5.270871 4.274899 37 H 1.083914 2.131867 3.383534 3.867612 3.396713 38 H 2.145071 1.083653 2.154763 3.402981 3.867948 39 H 3.867666 3.403148 2.153973 1.083764 2.145977 40 H 3.390535 3.867124 3.388403 2.140799 1.082824 41 H 8.267469 9.060809 8.686904 7.420122 6.437994 42 H 11.917730 12.914988 12.748381 11.548648 10.429441 43 H 11.040985 12.199855 12.307189 11.269502 10.008859 44 H 7.079081 8.231545 8.542718 7.774156 6.545322 45 H 5.410455 6.504440 6.800111 6.088032 4.905921 46 H 6.455594 7.444877 7.324870 6.171422 4.940025 47 H 6.781640 7.939925 8.095178 7.133136 5.819460 48 H 7.837362 8.942215 8.944673 7.837478 6.554447 26 27 28 29 30 26 C 0.000000 27 C 1.392510 0.000000 28 C 2.402462 1.383692 0.000000 29 C 2.822786 2.427075 1.382969 0.000000 30 C 2.441701 2.784396 2.377632 1.389073 0.000000 31 C 1.392693 2.374751 2.713777 2.389339 1.382128 32 H 5.632822 5.621611 6.442051 7.203322 7.213042 33 H 3.159312 3.674755 4.079506 4.074717 3.605540 34 H 3.200617 3.616902 4.999377 5.880438 5.636420 35 H 2.761900 4.036639 4.988424 5.045212 4.093275 36 H 7.308925 8.319915 9.601868 10.029269 9.214247 37 H 8.332652 9.144774 10.510553 11.151999 10.504409 38 H 10.048500 10.633957 12.017210 12.841560 12.370449 39 H 8.152925 8.197397 9.483384 10.612217 10.585762 40 H 5.907500 6.143422 7.482721 8.488145 8.325265 41 H 2.145578 1.081274 2.144048 3.400215 3.865547 42 H 3.905633 3.401301 2.143808 1.083109 2.163241 43 H 3.407175 3.867122 3.375731 2.163582 1.083338 44 H 2.737693 3.984968 4.916925 4.971727 4.037048 45 H 3.460850 4.488801 5.708121 6.128466 5.422348 46 H 3.319704 3.649351 4.728938 5.435023 5.218888 47 H 4.008380 4.724648 5.634873 5.958527 5.406879 48 H 2.672235 3.194642 3.928108 4.238126 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475607 0.000000 33 H 3.110381 4.160935 0.000000 34 H 4.435027 5.009823 4.969079 0.000000 35 H 2.826979 7.126726 4.785685 3.487337 0.000000 36 H 7.859426 8.782354 8.577363 5.236102 5.210884 37 H 9.128867 8.377144 9.262678 5.637091 6.806534 38 H 11.024001 9.106728 10.880507 7.021604 8.932091 39 H 9.440724 7.369665 9.486622 5.015131 8.082043 40 H 7.132489 6.467474 7.583887 2.760306 5.632472 41 H 3.363347 5.284211 4.234434 3.181599 4.520604 42 H 3.383817 7.982997 4.839107 6.933115 6.051521 43 H 2.132400 7.999445 4.107688 6.554508 4.561723 44 H 2.797628 5.158130 2.683106 3.643524 2.564412 45 H 4.097910 4.598927 3.786534 2.557998 3.027813 46 H 4.243068 7.410164 6.252445 2.657424 3.060029 47 H 4.430198 8.593044 6.840899 3.887061 2.515019 48 H 3.071198 7.888977 5.748325 3.757977 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708841 2.456402 0.000000 39 H 6.282353 4.951340 4.297471 0.000000 40 H 4.743928 4.291908 4.950761 2.470630 0.000000 41 H 8.223329 8.818165 10.104145 7.358105 5.461741 42 H 11.090580 12.234285 13.912808 11.588649 9.506693 43 H 9.720831 11.144017 13.114128 11.544646 9.241225 44 H 6.057835 7.089345 9.035650 8.288959 6.108825 45 H 4.862512 5.512855 7.320427 6.658208 4.599019 46 H 5.800557 6.886190 8.469105 6.398410 4.060805 47 H 5.352395 6.962763 8.868424 7.552543 5.161849 48 H 6.692294 8.111087 9.929667 8.105076 5.719169 41 42 43 44 45 41 H 0.000000 42 H 4.282529 0.000000 43 H 4.948377 2.524687 0.000000 44 H 4.475561 5.970742 4.510959 0.000000 45 H 4.571645 7.186184 6.067973 1.770413 0.000000 46 H 3.490796 6.388998 6.052432 4.763589 4.409786 47 H 4.893619 6.871928 5.985367 4.912109 4.828056 48 H 3.557336 5.133429 4.547563 4.419178 4.744055 46 47 48 46 H 0.000000 47 H 1.773338 0.000000 48 H 1.772266 1.768295 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300773 0.0724468 0.0654720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4680725641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000076 -0.000061 0.000069 Rot= 1.000000 0.000002 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636878 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002325 0.000002016 0.000002104 2 9 0.000002808 -0.000001693 0.000002219 3 9 0.000002314 -0.000000071 -0.000002432 4 8 0.000002762 -0.000007200 0.000005944 5 7 0.000000157 0.000003112 -0.000002505 6 7 0.000003185 -0.000002904 0.000007150 7 7 -0.000000245 0.000001657 -0.000000065 8 7 -0.000005560 0.000006134 -0.000005390 9 7 -0.000004715 0.000000851 -0.000006020 10 6 -0.000005308 -0.000003578 -0.000005614 11 6 -0.000001040 -0.000003512 0.000004101 12 6 0.000003045 -0.000005789 -0.000001096 13 6 -0.000003198 0.000005237 -0.000002164 14 6 0.000006425 0.000004782 0.000002574 15 6 -0.000003979 0.000001915 0.000001135 16 6 0.000006827 -0.000009135 0.000003096 17 6 -0.000002238 0.000000745 -0.000001710 18 6 0.000001323 -0.000001355 0.000001595 19 6 0.000004867 -0.000005247 0.000006599 20 6 0.000000054 0.000000136 -0.000001652 21 6 0.000000781 -0.000002411 -0.000000427 22 6 -0.000002262 0.000000754 -0.000004281 23 6 -0.000000277 -0.000000827 -0.000001985 24 6 -0.000004874 0.000001452 -0.000002328 25 6 0.000002322 -0.000001043 0.000000350 26 6 -0.000001526 0.000004395 0.000000052 27 6 0.000005181 -0.000002010 -0.000002160 28 6 -0.000007036 0.000001725 0.000005174 29 6 0.000003183 0.000001911 -0.000003802 30 6 0.000002313 -0.000000368 0.000001115 31 6 -0.000001519 0.000003695 0.000001469 32 1 0.000000471 -0.000000304 0.000000014 33 1 0.000001450 0.000001465 -0.000001059 34 1 0.000004437 -0.000002548 0.000002152 35 1 -0.000002630 0.000004301 -0.000000391 36 1 -0.000000395 0.000000256 0.000000138 37 1 -0.000000502 -0.000000648 0.000001417 38 1 -0.000000708 -0.000001149 0.000000732 39 1 0.000000590 -0.000001618 -0.000001405 40 1 0.000000702 -0.000000804 -0.000000814 41 1 -0.000001831 0.000002113 -0.000001106 42 1 -0.000000584 0.000000872 0.000001266 43 1 -0.000000839 0.000001394 0.000000825 44 1 -0.000000450 0.000001860 -0.000002810 45 1 -0.000001120 0.000000900 0.000001818 46 1 0.000000088 0.000001125 0.000000011 47 1 -0.000000167 0.000000074 -0.000000254 48 1 0.000000042 -0.000000663 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009135 RMS 0.000002989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012993 RMS 0.000002352 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.50D-09 DEPred=-1.30D-08 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.36D-03 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00300 0.00348 0.00730 0.00834 Eigenvalues --- 0.00968 0.01115 0.01265 0.01540 0.01640 Eigenvalues --- 0.01811 0.01885 0.02038 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02219 Eigenvalues --- 0.02228 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02301 0.02310 Eigenvalues --- 0.02394 0.02477 0.02530 0.02585 0.03152 Eigenvalues --- 0.04340 0.04611 0.04756 0.05114 0.05395 Eigenvalues --- 0.05548 0.05611 0.05951 0.06536 0.06671 Eigenvalues --- 0.06970 0.08285 0.08513 0.09562 0.12675 Eigenvalues --- 0.15614 0.15749 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16004 Eigenvalues --- 0.16012 0.16031 0.16214 0.16860 0.17285 Eigenvalues --- 0.18612 0.19383 0.20557 0.22001 0.22113 Eigenvalues --- 0.22275 0.22960 0.23307 0.23407 0.23670 Eigenvalues --- 0.23887 0.24368 0.24771 0.24929 0.24978 Eigenvalues --- 0.25009 0.25107 0.25238 0.25733 0.25896 Eigenvalues --- 0.27301 0.28736 0.29658 0.29864 0.30221 Eigenvalues --- 0.31036 0.32641 0.33514 0.34563 0.34695 Eigenvalues --- 0.34707 0.34759 0.34962 0.35082 0.35442 Eigenvalues --- 0.35495 0.35533 0.35571 0.35598 0.35631 Eigenvalues --- 0.35671 0.35912 0.35928 0.36107 0.36328 Eigenvalues --- 0.38413 0.40002 0.40381 0.42193 0.42788 Eigenvalues --- 0.43268 0.43604 0.46033 0.46079 0.46909 Eigenvalues --- 0.47018 0.47117 0.47192 0.47334 0.47824 Eigenvalues --- 0.48225 0.48568 0.49640 0.51024 0.52470 Eigenvalues --- 0.52580 0.53263 0.54011 0.55925 0.60242 Eigenvalues --- 0.65333 0.65621 1.30161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.13453411D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88668 0.28299 -0.11737 -0.05778 0.00548 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27859 0.00000 0.00000 0.00001 0.00001 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R4 2.54322 0.00000 -0.00000 0.00001 0.00001 2.54323 R5 2.65832 0.00001 0.00000 0.00002 0.00002 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 0.00000 1.84611 R7 2.55568 0.00000 -0.00000 0.00001 0.00000 2.55569 R8 2.53957 -0.00000 0.00000 -0.00001 -0.00001 2.53956 R9 2.73768 -0.00001 0.00000 -0.00001 -0.00000 2.73768 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56702 -0.00000 0.00000 -0.00000 0.00000 2.56702 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45751 -0.00001 0.00000 -0.00002 -0.00001 2.45750 R14 2.61089 -0.00000 -0.00000 0.00000 -0.00000 2.61089 R15 2.18700 -0.00001 0.00000 -0.00001 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93244 -0.00001 0.00000 -0.00002 -0.00002 2.93242 R19 2.05930 0.00000 -0.00000 0.00001 0.00001 2.05930 R20 2.05850 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95421 -0.00000 0.00001 -0.00001 -0.00001 2.95420 R22 2.88271 0.00000 -0.00001 0.00001 -0.00000 2.88271 R23 2.90099 0.00000 -0.00000 -0.00000 -0.00001 2.90099 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06319 0.00000 -0.00000 0.00001 0.00001 2.06319 R26 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78475 -0.00000 0.00000 -0.00001 -0.00001 2.78474 R32 2.71008 0.00000 -0.00000 0.00001 0.00001 2.71009 R33 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R34 2.64224 0.00000 -0.00000 0.00000 -0.00000 2.64224 R35 2.61457 -0.00000 0.00000 -0.00001 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00001 -0.00000 2.61633 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63146 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00001 0.00000 -0.00000 2.63181 R45 2.61480 0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00001 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61185 R51 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86396 0.00001 0.00001 0.00001 0.00003 1.86399 A3 1.90972 0.00000 0.00000 0.00001 0.00001 1.90973 A4 2.11219 0.00000 -0.00001 0.00001 0.00000 2.11219 A5 2.26094 -0.00001 0.00001 -0.00002 -0.00001 2.26092 A6 1.79125 -0.00001 -0.00000 -0.00002 -0.00002 1.79124 A7 1.78791 -0.00000 -0.00000 -0.00001 -0.00001 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00668 0.00000 0.00000 0.00002 0.00002 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15195 -0.00000 -0.00000 -0.00001 -0.00002 2.15193 A12 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14571 0.00000 -0.00001 0.00001 0.00001 2.14571 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96764 -0.00000 -0.00000 0.00001 0.00000 1.96764 A16 1.89826 -0.00000 -0.00001 -0.00002 -0.00003 1.89823 A17 1.85637 0.00000 0.00000 0.00001 0.00001 1.85639 A18 1.92645 -0.00000 -0.00000 -0.00002 -0.00002 1.92643 A19 1.91596 0.00000 0.00001 0.00002 0.00003 1.91599 A20 1.89676 -0.00000 -0.00000 0.00001 0.00001 1.89677 A21 1.91566 0.00000 0.00001 0.00001 0.00002 1.91568 A22 1.92456 -0.00000 0.00001 -0.00001 0.00000 1.92456 A23 1.86938 0.00000 -0.00000 0.00002 0.00002 1.86940 A24 1.91221 -0.00000 0.00000 -0.00003 -0.00002 1.91219 A25 1.91384 -0.00000 -0.00001 -0.00001 -0.00002 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.93286 0.00000 -0.00000 0.00001 0.00001 1.93286 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90819 -0.00000 0.00001 -0.00002 -0.00001 1.90819 A31 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A32 1.89006 0.00000 -0.00001 0.00001 -0.00000 1.89006 A33 1.92344 -0.00000 0.00001 -0.00002 -0.00001 1.92343 A34 1.92629 0.00000 -0.00000 0.00001 0.00000 1.92629 A35 1.93346 0.00000 -0.00001 0.00002 0.00001 1.93347 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89531 -0.00000 0.00000 -0.00001 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14128 0.00000 -0.00001 0.00000 -0.00001 2.14127 A41 2.15832 -0.00000 0.00001 0.00000 0.00001 2.15833 A42 1.92823 -0.00000 0.00001 -0.00001 -0.00000 1.92823 A43 2.10971 0.00000 -0.00000 0.00000 0.00000 2.10971 A44 2.24503 0.00000 -0.00000 0.00000 0.00000 2.24503 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08630 -0.00000 0.00000 -0.00001 -0.00001 2.08629 A47 2.20657 0.00000 0.00000 0.00001 0.00001 2.20657 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A50 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07661 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A52 2.09785 0.00000 -0.00000 0.00001 0.00001 2.09786 A53 2.07756 -0.00000 0.00000 -0.00001 -0.00001 2.07755 A54 2.08965 0.00000 -0.00000 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0.00012 D116 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D117 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00005 D118 -3.14104 0.00000 -0.00001 0.00002 0.00001 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00001 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00002 -0.00002 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00001 -0.00002 -0.00000 -0.00380 D124 3.14091 -0.00000 -0.00001 -0.00000 -0.00001 3.14090 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001018 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-3.505145D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977309 7.926699 6.672219 2 9 0 -1.993659 10.817163 2.821775 3 9 0 2.363588 9.382309 -0.058425 4 8 0 1.085042 8.419902 4.465526 5 7 0 1.126289 11.195121 5.090772 6 7 0 2.138120 10.916659 5.943811 7 7 0 2.709328 12.614065 4.570916 8 7 0 -0.491425 7.381673 6.489745 9 7 0 3.767685 4.254524 11.992201 10 6 0 3.059385 11.790750 5.593111 11 6 0 1.488312 12.206352 4.283085 12 6 0 -0.102400 10.427945 5.114123 13 6 0 -0.055381 9.191540 4.177598 14 6 0 -1.350340 8.337741 4.372539 15 6 0 -1.365955 7.115779 3.443450 16 6 0 -1.476969 7.878948 5.802289 17 6 0 -2.193253 7.229997 8.033623 18 6 0 -0.873880 7.013893 7.765424 19 6 0 2.984743 4.722983 11.280225 20 6 0 0.121539 6.431389 8.682698 21 6 0 -0.114207 6.372965 10.060472 22 6 0 0.818142 5.811468 10.914701 23 6 0 2.013834 5.302966 10.398383 24 6 0 2.264594 5.363324 9.025067 25 6 0 1.323083 5.923993 8.178867 26 6 0 0.067471 9.650314 2.727953 27 6 0 1.176743 9.298037 1.963422 28 6 0 1.279870 9.738361 0.655721 29 6 0 0.315418 10.527928 0.056538 30 6 0 -0.796474 10.886731 0.807855 31 6 0 -0.896832 10.445686 2.113875 32 1 0 4.015307 11.841556 6.095303 33 1 0 0.838924 12.609855 3.519731 34 1 0 0.919195 7.979522 5.321638 35 1 0 -2.207814 8.971921 4.138935 36 1 0 -2.743446 7.004575 8.934338 37 1 0 -1.027285 6.784169 10.475285 38 1 0 0.628830 5.772207 11.980968 39 1 0 3.192124 4.969222 8.626422 40 1 0 1.512208 5.965685 7.113502 41 1 0 1.953146 8.682099 2.395818 42 1 0 0.435086 10.851255 -0.970235 43 1 0 -1.586171 11.502843 0.395050 44 1 0 -0.929206 11.081894 4.837953 45 1 0 -0.242716 10.104524 6.144811 46 1 0 -0.482309 6.499359 3.616605 47 1 0 -2.255582 6.509964 3.627250 48 1 0 -1.374754 7.425153 2.397029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914089 0.000000 3 F 8.714675 5.416637 0.000000 4 O 4.649241 4.234049 4.798650 0.000000 5 N 5.479331 3.876245 5.597448 2.845079 0.000000 6 N 5.969762 5.179634 6.199347 3.086761 1.352413 7 N 7.663206 5.329769 5.656375 4.498935 2.188531 8 N 2.551465 5.245313 7.418367 2.767784 4.372243 9 N 9.342485 12.663255 13.171304 9.010982 10.137977 10 C 7.248244 5.844778 6.182603 4.065968 2.084222 11 C 6.630623 4.023605 5.252622 3.812232 1.343878 12 C 4.116916 2.997201 5.824921 2.421350 1.448716 13 C 4.044827 2.870162 4.881771 1.406730 2.498913 14 C 2.846843 2.994372 5.875187 2.438541 3.848918 15 C 3.698513 3.805356 5.595514 2.958507 5.056281 16 C 1.734958 4.217054 7.166446 2.939977 4.275536 17 C 1.718592 6.330163 9.533020 4.989429 5.949952 18 C 2.540222 6.337068 8.792224 4.086999 5.351364 19 C 8.188015 11.552874 12.274369 7.982243 9.146133 20 C 3.985077 7.619678 9.494311 4.760994 6.050173 21 C 4.700181 8.699539 10.843786 6.077135 7.034908 22 C 6.072751 9.922634 11.642543 6.961827 7.937054 23 C 6.758682 10.191730 11.229791 6.765851 7.979722 24 C 6.291609 9.292896 9.933372 5.614573 7.126309 25 C 4.977369 7.977615 8.994197 4.480528 6.112271 26 C 5.272454 2.370358 3.620481 2.359771 3.015035 27 C 6.427246 3.618834 2.345968 2.653310 3.658113 28 C 7.589725 4.070822 1.345817 4.036199 4.670697 29 C 7.834263 3.614143 2.349609 4.947249 5.142584 30 C 6.921603 2.343920 3.605513 4.796238 4.704838 31 C 5.608224 1.357257 4.059556 3.682646 3.676491 32 H 8.034651 6.919035 6.829673 4.790651 3.126242 33 H 6.814233 3.424093 5.054191 4.302419 2.133594 34 H 4.124270 4.773493 5.744490 0.976918 3.230520 35 H 2.846426 2.277211 6.219644 3.354741 4.118841 36 H 2.454015 7.243027 10.611560 6.052335 6.878119 37 H 4.423944 8.704891 11.366943 6.576834 7.286107 38 H 6.769704 10.780531 12.688152 7.981246 8.782384 39 H 7.115300 9.735743 9.776931 5.801728 7.451867 40 H 4.918950 7.365247 7.989662 3.635578 5.620264 41 H 6.570208 4.507461 2.584969 2.259656 3.776473 42 H 8.865922 4.503254 2.590043 5.990110 6.109977 43 H 7.357101 2.554447 4.505874 5.762697 5.431569 44 H 4.185034 2.295238 6.140488 3.358883 2.074077 45 H 3.535404 3.823117 6.767167 2.724131 2.043178 46 H 4.195128 4.643206 5.469587 2.620256 5.177927 47 H 3.435093 4.389687 6.570487 3.938317 5.960674 48 H 4.593145 3.474073 4.882101 3.364342 5.265370 6 7 8 9 10 6 N 0.000000 7 N 2.256615 0.000000 8 N 4.439445 6.426869 0.000000 9 N 9.144536 11.228425 7.628637 0.000000 10 C 1.317481 1.358408 5.731681 9.911849 0.000000 11 C 2.200812 1.319075 5.662706 11.307413 2.087383 12 C 2.438679 3.602778 3.365034 10.019813 3.476140 13 C 3.302574 4.417238 2.968464 10.002899 4.296666 14 C 4.614008 5.899763 2.476765 10.046198 5.732255 15 C 5.742564 6.936156 3.180475 10.374112 6.786755 16 C 4.724043 6.439153 1.300452 8.885823 5.993701 17 C 6.059668 8.063115 2.302777 7.749617 7.372026 18 C 5.255663 7.376055 1.381626 6.857396 6.558039 19 C 8.219227 10.361460 6.488534 1.157308 9.072054 20 C 5.629009 7.863135 2.467348 5.383858 6.848302 21 C 6.531847 8.778321 3.729595 4.825811 7.705933 22 C 7.246728 9.491867 4.874500 3.504980 8.312299 23 C 7.167440 9.375247 5.086727 2.591424 8.140956 24 C 6.352138 8.521180 4.254084 3.506081 7.329517 25 C 5.530504 7.726323 2.875831 4.827496 6.642268 26 C 4.029014 4.377184 4.428337 11.341623 4.662847 27 C 4.403145 4.488194 5.190649 11.520695 4.788800 28 C 5.485333 5.063771 6.536612 12.836567 5.635317 29 C 6.175220 5.519273 7.206668 13.918829 6.306958 30 C 5.915301 5.425399 6.682990 13.780686 6.211568 31 C 4.909294 4.872711 5.357310 12.556653 5.437457 32 H 2.098146 2.150839 6.352698 9.612376 1.081002 33 H 3.229705 2.145558 6.158303 12.254467 3.146472 34 H 3.240316 5.024654 1.926589 8.153890 4.379449 35 H 5.091829 6.134338 3.316804 10.937743 6.148481 36 H 6.933782 8.957599 3.345122 7.701177 8.230682 37 H 6.901558 9.100084 4.065548 5.629554 8.099528 38 H 8.074070 10.297979 5.830856 3.486531 9.106875 39 H 6.609034 8.667402 4.894266 3.488629 7.466716 40 H 5.125630 7.217950 2.531528 5.640652 6.215845 41 H 4.197110 4.556668 4.942396 10.723178 4.594580 42 H 7.121000 6.243720 8.279355 14.921388 7.130716 43 H 6.708406 6.092945 7.438268 14.686587 6.977387 44 H 3.264768 3.956992 4.075746 10.947923 4.120874 45 H 2.523558 4.182046 2.755858 9.192268 3.748547 46 H 5.638712 6.963253 3.005577 9.656725 6.667008 47 H 6.640032 7.924701 3.473616 10.551737 7.745979 48 H 6.091844 6.952001 4.187181 11.338646 6.995353 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.388688 1.551770 0.000000 14 C 4.799177 2.544849 1.563296 0.000000 15 C 5.896250 3.918950 2.562296 1.535136 0.000000 16 C 5.461437 2.976642 2.526545 1.506888 2.481708 17 C 7.237718 4.808536 4.825668 3.916776 4.665528 18 C 6.683432 4.390937 4.276047 3.673044 4.351089 19 C 10.353748 8.949741 8.925114 8.920513 9.277343 20 C 7.387480 5.362587 5.286365 4.937416 5.489148 21 C 8.365087 6.396044 6.523498 6.143366 6.775222 22 C 9.236991 7.470339 7.587917 7.340590 7.892472 23 C 9.237412 7.659456 7.622390 7.539119 7.942315 24 C 8.361582 6.822649 6.598142 6.600070 6.885234 25 C 7.394083 5.631186 5.346698 5.240373 5.574537 26 C 3.312183 2.515427 1.525462 2.537262 2.998419 27 C 3.733124 3.583269 2.536148 3.621072 3.663065 28 C 4.392289 4.718426 3.805985 4.763871 4.652929 29 C 4.696433 5.075799 4.348167 5.118548 5.093226 30 C 4.363355 4.385905 3.844224 4.417136 4.635811 31 C 3.673463 3.103696 2.557318 3.122605 3.616092 32 H 3.130961 4.462793 5.222133 6.635872 7.636968 33 H 1.080384 2.861627 3.594086 4.875563 5.920488 34 H 4.389599 2.661108 1.930702 2.485940 3.081486 35 H 4.913621 2.739300 2.163954 1.091795 2.153529 36 H 8.160908 5.769630 5.885158 4.952584 5.662129 37 H 8.606488 6.547868 6.811820 6.305669 7.047791 38 H 10.069476 8.328515 8.547079 8.269660 8.869812 39 H 8.610669 7.279272 6.940194 7.076470 7.228209 40 H 6.852573 5.149392 4.634976 4.618843 4.803730 41 H 4.024700 3.829156 2.732847 3.865104 3.816717 42 H 5.526568 6.122704 5.430966 6.168528 6.056248 43 H 5.006414 5.062276 4.689682 5.088606 5.346735 44 H 2.723358 1.089737 2.184737 2.815020 4.226754 45 H 3.298509 1.089315 2.176824 2.736658 4.182297 46 H 6.074316 4.221455 2.782951 2.169000 1.091232 47 H 6.848043 4.711429 3.512067 2.171563 1.091893 48 H 5.883385 4.244791 2.833953 2.176248 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431676 0.000000 18 C 2.228437 1.363590 0.000000 19 C 7.737879 6.605845 5.700094 0.000000 20 C 3.598251 2.533246 1.473622 4.226551 0.000000 21 C 4.717756 3.027384 2.501027 3.716682 1.399018 22 C 5.973170 4.402424 3.771831 2.452054 2.418966 23 C 6.320242 5.196645 4.265986 1.434117 2.792435 24 C 5.542018 4.933541 3.763124 2.452424 2.418815 25 C 4.160561 3.753846 2.487060 3.717789 1.398214 26 C 3.869699 6.254513 5.763069 10.292250 6.769297 27 C 4.877797 7.244377 6.563962 10.535787 7.381043 28 C 6.127376 8.531582 7.912599 11.871844 8.758432 29 C 6.575972 8.989086 8.555103 12.914869 9.551432 30 C 5.869770 8.217932 7.963204 12.726348 9.094282 31 C 4.530905 6.860377 6.611938 11.482070 7.765377 32 H 6.778879 7.973065 7.071052 8.866766 7.150240 33 H 5.740637 7.649326 7.230103 11.270872 8.083583 34 H 2.445964 4.195709 3.181139 7.097626 3.785458 35 H 2.120253 4.266510 4.331821 9.798681 5.703155 36 H 3.489731 1.079267 2.204932 6.597044 2.932577 37 H 4.820544 2.742254 2.723904 4.581789 2.158152 38 H 6.859214 5.066640 4.644431 2.672497 3.401537 39 H 6.184065 5.870673 4.631888 2.673258 3.401410 40 H 3.783521 4.021883 2.686476 4.590670 2.147839 41 H 4.900489 7.147452 6.293461 9.781180 6.924257 42 H 7.639218 10.054408 9.630705 13.933063 10.621329 43 H 6.510206 8.773458 8.659125 13.614213 9.865142 44 H 3.389520 5.162095 5.012162 9.861927 6.124812 45 H 2.567856 3.954125 3.546371 8.108634 4.479450 46 H 2.769446 4.792828 4.198901 8.596920 5.102406 47 H 2.685359 4.465249 4.391757 9.445758 5.586987 48 H 3.436885 5.699054 5.407372 10.257588 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405751 1.398155 0.000000 24 C 2.783906 2.421523 1.397326 0.000000 25 C 2.409941 2.784316 2.406046 1.384502 0.000000 26 C 8.033670 9.073207 9.029023 7.928384 6.721197 27 C 8.705448 9.613021 9.370693 8.156729 7.073709 28 C 10.085567 10.994560 10.729906 9.495082 8.434986 29 C 10.840987 11.848943 11.710619 10.531237 9.390625 30 C 10.317485 11.424256 11.447903 10.363433 9.135268 31 C 8.963702 10.093149 10.176080 9.142735 7.884026 32 H 7.917129 8.355263 8.079328 7.322294 6.826922 33 H 9.087825 10.045103 10.103806 9.211595 8.163499 34 H 5.109353 5.999419 5.842562 4.729692 3.542893 35 H 6.797232 8.065723 8.394298 7.543123 6.170750 36 H 2.929165 4.246204 5.260286 5.270902 4.274933 37 H 1.083915 2.131862 3.383531 3.867610 3.396715 38 H 2.145069 1.083654 2.154762 3.402978 3.867945 39 H 3.867663 3.403145 2.153973 1.083765 2.145975 40 H 3.390535 3.867121 3.388402 2.140796 1.082825 41 H 8.267585 9.060912 8.686960 7.420122 6.437996 42 H 11.917773 12.915026 12.748390 11.548617 10.429407 43 H 11.040956 12.199817 12.307120 11.269397 10.008754 44 H 7.079049 8.231493 8.542591 7.773952 6.545109 45 H 5.410494 6.504430 6.799989 6.087812 4.905706 46 H 6.455609 7.444902 7.324929 6.171508 4.940114 47 H 6.781637 7.939938 8.095245 7.133247 5.819573 48 H 7.837374 8.942232 8.944712 7.837531 6.554500 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402458 1.383691 0.000000 29 C 2.822790 2.427080 1.382969 0.000000 30 C 2.441702 2.784398 2.377626 1.389073 0.000000 31 C 1.392692 2.374752 2.713771 2.389341 1.382129 32 H 5.632583 5.621333 6.441669 7.202880 7.212630 33 H 3.159262 3.674828 4.079517 4.074577 3.605267 34 H 3.200653 3.616964 4.999438 5.880493 5.636454 35 H 2.761885 4.036637 4.988401 5.045178 4.093222 36 H 7.308926 8.319948 9.601883 10.029258 9.214204 37 H 8.332732 9.144894 10.510663 11.152079 10.504450 38 H 10.048538 10.634046 12.017298 12.841618 12.370461 39 H 8.152792 8.197315 9.483326 10.612143 10.585642 40 H 5.907351 6.143324 7.482646 8.488057 8.325136 41 H 2.145583 1.081272 2.144044 3.400216 3.865546 42 H 3.905637 3.401306 2.143812 1.083108 2.163239 43 H 3.407174 3.867125 3.375727 2.163583 1.083339 44 H 2.737679 3.984984 4.916926 4.971710 4.037003 45 H 3.460843 4.488797 5.708104 6.128446 5.422323 46 H 3.319711 3.649393 4.728978 5.435055 5.218890 47 H 4.008380 4.724672 5.634886 5.958529 5.406854 48 H 2.672240 3.194659 3.928117 4.238135 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475287 0.000000 33 H 3.110130 4.160922 0.000000 34 H 4.435049 5.009967 4.969235 0.000000 35 H 2.826928 7.126669 4.785456 3.487381 0.000000 36 H 7.859386 8.782781 8.577326 5.236130 5.210878 37 H 9.128904 8.377895 9.262888 5.637174 6.806558 38 H 11.024000 9.107484 10.880722 7.021626 8.932089 39 H 9.440577 7.369746 9.486576 5.014949 8.081985 40 H 7.132331 6.467464 7.583765 2.760069 5.632412 41 H 3.363348 5.284020 4.234612 3.181681 4.520624 42 H 3.383819 7.982513 4.838962 6.933172 6.051482 43 H 2.132400 7.999011 4.107334 6.554534 4.561654 44 H 2.797572 5.158122 2.683032 3.643521 2.564264 45 H 4.097890 4.598966 3.786513 2.557984 3.027860 46 H 4.243056 7.410233 6.252456 2.657486 3.060026 47 H 4.430170 8.593090 6.840775 3.887127 2.515022 48 H 3.071189 7.888891 5.748214 3.758040 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.316960 0.000000 38 H 4.708814 2.456393 0.000000 39 H 6.282394 4.951338 4.297470 0.000000 40 H 4.743977 4.291914 4.950759 2.470625 0.000000 41 H 8.223400 8.818327 10.104276 7.358054 5.461673 42 H 11.090563 12.234363 13.912869 11.588590 9.506618 43 H 9.720759 11.144029 13.114112 11.544514 9.241086 44 H 6.057753 7.089398 9.035647 8.288704 6.108536 45 H 4.862592 5.513012 7.320471 6.657917 4.598707 46 H 5.800540 6.886189 8.469117 6.398519 4.060935 47 H 5.352367 6.962721 8.868412 7.552689 5.162018 48 H 6.692281 8.111092 9.929676 8.105141 5.719241 41 42 43 44 45 41 H 0.000000 42 H 4.282530 0.000000 43 H 4.948377 2.524687 0.000000 44 H 4.475600 5.970723 4.510897 0.000000 45 H 4.571658 7.186161 6.067942 1.770423 0.000000 46 H 3.490862 6.389031 6.052420 4.763510 4.409812 47 H 4.893668 6.871926 5.985321 4.911987 4.828105 48 H 3.557363 5.133435 4.547546 4.419092 4.744092 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772264 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300813 0.0724466 0.0654715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4745637685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000050 -0.000035 0.000051 Rot= 1.000000 0.000002 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1719 1452. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002619 -0.000000565 -0.000000220 2 9 -0.000000077 0.000000624 0.000000477 3 9 0.000000519 0.000000197 -0.000000779 4 8 0.000001461 -0.000001674 -0.000000230 5 7 -0.000002035 -0.000000982 0.000000657 6 7 0.000002990 -0.000000921 -0.000000550 7 7 0.000001060 -0.000002558 0.000001030 8 7 -0.000002676 0.000001455 -0.000002682 9 7 -0.000001108 -0.000000885 -0.000002096 10 6 0.000001987 0.000002091 0.000000752 11 6 -0.000002606 -0.000000936 0.000001369 12 6 0.000002003 0.000001309 -0.000000293 13 6 -0.000002468 -0.000000556 0.000003132 14 6 0.000003032 0.000003845 0.000000312 15 6 -0.000004084 -0.000000291 -0.000000250 16 6 0.000003020 -0.000000612 0.000002033 17 6 0.000000369 0.000002151 -0.000000399 18 6 -0.000000138 -0.000001966 0.000001307 19 6 -0.000000587 -0.000002689 0.000000389 20 6 -0.000000503 0.000000209 -0.000001898 21 6 -0.000000088 -0.000001944 0.000001163 22 6 -0.000002206 0.000000282 -0.000001358 23 6 0.000001440 -0.000001560 -0.000000559 24 6 -0.000002250 -0.000000007 -0.000001739 25 6 0.000002299 -0.000000968 -0.000000710 26 6 0.000001201 0.000000740 -0.000001016 27 6 0.000001119 -0.000000709 0.000000221 28 6 -0.000002024 0.000001651 0.000001095 29 6 0.000001142 0.000000641 -0.000001191 30 6 0.000000536 0.000000696 0.000001698 31 6 0.000000023 0.000002255 -0.000001108 32 1 0.000001008 -0.000000928 0.000000514 33 1 0.000001451 0.000000771 0.000000226 34 1 0.000000041 0.000000469 -0.000000318 35 1 -0.000000472 0.000001860 0.000000594 36 1 -0.000000318 0.000000265 -0.000000242 37 1 0.000000217 -0.000000858 0.000000500 38 1 -0.000000453 -0.000001101 0.000000131 39 1 0.000000206 -0.000001367 -0.000001190 40 1 0.000000214 -0.000001135 0.000000083 41 1 -0.000000625 0.000000779 0.000000233 42 1 0.000000039 0.000000961 0.000000780 43 1 -0.000000252 0.000001342 0.000001006 44 1 0.000000479 -0.000000200 -0.000000034 45 1 -0.000001074 -0.000000103 0.000000396 46 1 0.000000607 0.000000495 -0.000000022 47 1 0.000000406 0.000000731 -0.000000440 48 1 -0.000000208 -0.000000304 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004084 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003658 RMS 0.000000762 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.87D-09 DEPred=-3.51D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.52D-04 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00300 0.00350 0.00602 0.00800 Eigenvalues --- 0.00966 0.01115 0.01301 0.01542 0.01642 Eigenvalues --- 0.01812 0.01883 0.02025 0.02116 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02232 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02274 0.02287 0.02297 0.02301 0.02316 Eigenvalues --- 0.02398 0.02485 0.02530 0.02615 0.03160 Eigenvalues --- 0.04381 0.04556 0.04975 0.05119 0.05453 Eigenvalues --- 0.05548 0.05617 0.05951 0.06578 0.06706 Eigenvalues --- 0.06950 0.08275 0.08514 0.09618 0.12756 Eigenvalues --- 0.15544 0.15791 0.15902 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16021 0.16031 0.16187 0.16931 0.17196 Eigenvalues --- 0.18781 0.19281 0.20713 0.21947 0.22039 Eigenvalues --- 0.22282 0.22974 0.23247 0.23317 0.23670 Eigenvalues --- 0.24050 0.24257 0.24727 0.24849 0.24993 Eigenvalues --- 0.24997 0.25107 0.25343 0.25773 0.25866 Eigenvalues --- 0.27407 0.29022 0.29498 0.30124 0.30376 Eigenvalues --- 0.31015 0.32862 0.34046 0.34578 0.34675 Eigenvalues --- 0.34704 0.34933 0.34990 0.35109 0.35445 Eigenvalues --- 0.35529 0.35542 0.35575 0.35596 0.35615 Eigenvalues --- 0.35716 0.35905 0.35983 0.36137 0.36313 Eigenvalues --- 0.38344 0.40116 0.40464 0.42218 0.42787 Eigenvalues --- 0.43292 0.43606 0.46037 0.46141 0.46937 Eigenvalues --- 0.47074 0.47111 0.47237 0.47346 0.48127 Eigenvalues --- 0.48354 0.48707 0.49926 0.50794 0.52441 Eigenvalues --- 0.52554 0.53230 0.53999 0.55866 0.60203 Eigenvalues --- 0.64568 0.66705 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.12934477D-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= 2.37245866D-03 Quartic linear search produced a step of 0.20142. Iteration 1 RMS(Cart)= 0.00011495 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 3.27860 0.00000 0.00000 0.00000 0.00001 3.27860 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 -0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00001 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00001 2.65834 R6 1.84611 -0.00000 0.00000 -0.00000 -0.00000 1.84611 R7 2.55569 0.00000 0.00000 0.00001 0.00001 2.55570 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73768 -0.00000 -0.00000 -0.00000 -0.00000 2.73768 R10 2.48968 0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45750 -0.00000 -0.00000 -0.00001 -0.00001 2.45749 R14 2.61089 0.00000 -0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00001 2.93241 R19 2.05930 -0.00000 0.00000 -0.00000 0.00000 2.05931 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00001 2.95420 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 -0.00000 0.00001 0.00001 2.90099 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84760 R25 2.06319 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R34 2.64224 0.00000 -0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 -0.00000 -0.00000 -0.00000 2.61479 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00001 -0.00001 1.56231 A2 1.86399 -0.00000 0.00001 -0.00000 0.00000 1.86399 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11219 0.00000 0.00000 0.00001 0.00002 2.11221 A5 2.26092 -0.00000 -0.00000 -0.00001 -0.00001 2.26091 A6 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 -0.00000 0.00000 0.00000 2.12454 A11 2.15193 0.00000 -0.00000 0.00000 -0.00000 2.15193 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14571 0.00000 0.00000 0.00001 0.00001 2.14572 A14 2.20822 -0.00000 -0.00000 -0.00001 -0.00001 2.20821 A15 1.96764 0.00000 0.00000 0.00001 0.00001 1.96765 A16 1.89823 -0.00000 -0.00001 -0.00001 -0.00001 1.89822 A17 1.85639 0.00000 0.00000 0.00001 0.00002 1.85641 A18 1.92643 -0.00000 -0.00000 -0.00001 -0.00002 1.92641 A19 1.91599 -0.00000 0.00001 0.00000 0.00001 1.91600 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91568 0.00000 0.00000 0.00001 0.00001 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86940 -0.00000 0.00000 -0.00001 -0.00001 1.86939 A24 1.91219 -0.00000 -0.00000 -0.00001 -0.00001 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 -0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00001 0.00000 1.92780 A27 1.94732 0.00000 0.00000 0.00001 0.00001 1.94733 A28 1.93286 0.00000 0.00000 -0.00000 0.00000 1.93286 A29 1.88247 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90819 -0.00000 -0.00000 -0.00001 -0.00001 1.90818 A31 1.90168 0.00000 -0.00000 0.00001 0.00001 1.90169 A32 1.89006 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92343 -0.00000 -0.00000 -0.00001 -0.00001 1.92342 A34 1.92629 0.00000 0.00000 0.00001 0.00001 1.92630 A35 1.93347 0.00000 0.00000 0.00001 0.00001 1.93348 A36 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00001 -0.00001 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14127 -0.00000 -0.00000 -0.00000 -0.00001 2.14127 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92823 0.00000 -0.00000 0.00001 0.00001 1.92823 A43 2.10971 -0.00000 0.00000 -0.00001 -0.00001 2.10971 A44 2.24503 -0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 -0.00001 -0.00001 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20657 0.00000 0.00000 0.00001 0.00001 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A50 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10764 0.00000 -0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00001 0.00001 2.09786 A53 2.07755 -0.00000 -0.00000 -0.00001 -0.00001 2.07754 A54 2.08965 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09475 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 0.00000 2.10726 A64 2.08363 0.00000 0.00000 0.00001 0.00001 2.08363 A65 2.09227 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13531 -0.00000 -0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 0.00000 2.09041 A71 2.10098 0.00000 -0.00000 0.00000 0.00000 2.10098 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00001 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00001 2.06161 A76 2.09914 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-3.14102 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 -0.00000 0.00001 0.00001 3.13831 D122 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00001 -0.00001 3.14089 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000626 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-8.500940D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977325 7.926708 6.672235 2 9 0 -1.993614 10.817183 2.821790 3 9 0 2.363606 9.382252 -0.058410 4 8 0 1.085050 8.419859 4.465534 5 7 0 1.126312 11.195147 5.090720 6 7 0 2.138252 10.916666 5.943630 7 7 0 2.709254 12.614159 4.570758 8 7 0 -0.491432 7.381704 6.489778 9 7 0 3.767660 4.254473 11.992206 10 6 0 3.059444 11.790817 5.592886 11 6 0 1.488215 12.206428 4.283046 12 6 0 -0.102351 10.427934 5.114140 13 6 0 -0.055359 9.191530 4.177619 14 6 0 -1.350340 8.337772 4.372573 15 6 0 -1.366008 7.115797 3.443496 16 6 0 -1.476969 7.878983 5.802323 17 6 0 -2.193272 7.229996 8.033635 18 6 0 -0.873894 7.013895 7.765447 19 6 0 2.984714 4.722937 11.280240 20 6 0 0.121523 6.431378 8.682715 21 6 0 -0.114300 6.372788 10.060471 22 6 0 0.818045 5.811285 10.914697 23 6 0 2.013810 5.302934 10.398400 24 6 0 2.264646 5.363455 9.025105 25 6 0 1.323141 5.924132 8.178906 26 6 0 0.067500 9.650303 2.727974 27 6 0 1.176767 9.298007 1.963442 28 6 0 1.279894 9.738327 0.655742 29 6 0 0.315458 10.527908 0.056553 30 6 0 -0.796426 10.886732 0.807874 31 6 0 -0.896790 10.445692 2.113895 32 1 0 4.015421 11.841629 6.094972 33 1 0 0.838740 12.609952 3.519777 34 1 0 0.919212 7.979502 5.321660 35 1 0 -2.207799 8.971980 4.138981 36 1 0 -2.743474 7.004562 8.934342 37 1 0 -1.027437 6.783867 10.475279 38 1 0 0.628669 5.771897 11.980949 39 1 0 3.192233 4.969468 8.626473 40 1 0 1.512331 5.965941 7.113558 41 1 0 1.953162 8.682061 2.395839 42 1 0 0.435126 10.851227 -0.970221 43 1 0 -1.586118 11.502853 0.395071 44 1 0 -0.929180 11.081862 4.837988 45 1 0 -0.242631 10.104522 6.144837 46 1 0 -0.482363 6.499369 3.616636 47 1 0 -2.255634 6.509993 3.627334 48 1 0 -1.374832 7.425145 2.397067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914108 0.000000 3 F 8.714684 5.416636 0.000000 4 O 4.649260 4.234056 4.798643 0.000000 5 N 5.479390 3.876189 5.597413 2.845134 0.000000 6 N 5.969911 5.179585 6.199169 3.086754 1.352417 7 N 7.663262 5.329632 5.656314 4.499029 2.188530 8 N 2.551467 5.245304 7.418369 2.767783 4.372277 9 N 9.342496 12.663253 13.171288 9.010973 10.138056 10 C 7.248373 5.844683 6.182436 4.066019 2.084225 11 C 6.630631 4.023482 5.252668 3.812342 1.343876 12 C 4.116948 2.997209 5.824918 2.421359 1.448715 13 C 4.044844 2.870167 4.881773 1.406735 2.498916 14 C 2.846840 2.994364 5.875197 2.438545 3.848913 15 C 3.698468 3.805347 5.595551 2.958517 5.056293 16 C 1.734962 4.217052 7.166451 2.939982 4.275558 17 C 1.718592 6.330174 9.533023 4.989440 5.950025 18 C 2.540228 6.337075 8.792227 4.087006 5.351434 19 C 8.188026 11.552877 12.274362 7.982241 9.146218 20 C 3.985085 7.619681 9.494307 4.760993 6.050249 21 C 4.700183 8.699596 10.843829 6.077191 7.035103 22 C 6.072754 9.922681 11.642579 6.961872 7.937235 23 C 6.758693 10.191733 11.229785 6.765849 7.979805 24 C 6.291624 9.292850 9.933316 5.614512 7.126277 25 C 4.977387 7.977563 8.994139 4.480455 6.112220 26 C 5.272469 2.370359 3.620482 2.359770 3.014995 27 C 6.427259 3.618836 2.345969 2.653304 3.658081 28 C 7.589734 4.070817 1.345820 4.036191 4.670648 29 C 7.834277 3.614142 2.349607 4.947247 5.142522 30 C 6.921617 2.343918 3.605511 4.796237 4.704765 31 C 5.608241 1.357256 4.059556 3.682648 3.676427 32 H 8.034820 6.918939 6.829432 4.790684 3.126246 33 H 6.814185 3.423950 5.054373 4.302558 2.133597 34 H 4.124299 4.773504 5.744487 0.976917 3.230572 35 H 2.846425 2.277201 6.219659 3.354747 4.118807 36 H 2.454011 7.243042 10.611562 6.052347 6.878202 37 H 4.423946 8.705001 11.367031 6.576938 7.286391 38 H 6.769701 10.780607 12.688216 7.981319 8.782627 39 H 7.115319 9.735663 9.776834 5.801623 7.451755 40 H 4.918982 7.365153 7.989554 3.635424 5.620095 41 H 6.570222 4.507463 2.584970 2.259647 3.776462 42 H 8.865932 4.503253 2.590043 5.990107 6.109913 43 H 7.357109 2.554439 4.505875 5.762696 5.431489 44 H 4.185016 2.295241 6.140507 3.358885 2.074066 45 H 3.535474 3.823149 6.767157 2.724130 2.043190 46 H 4.195094 4.643187 5.469599 2.620246 5.177942 47 H 3.435017 4.389698 6.570537 3.938316 5.960681 48 H 4.593104 3.474076 4.882167 3.364377 5.265396 6 7 8 9 10 6 N 0.000000 7 N 2.256614 0.000000 8 N 4.439535 6.426944 0.000000 9 N 9.144673 11.228645 7.628640 0.000000 10 C 1.317481 1.358407 5.731790 9.912081 0.000000 11 C 2.200812 1.319075 5.662741 11.307546 2.087383 12 C 2.438691 3.602772 3.365008 10.019800 3.476146 13 C 3.302547 4.417243 2.968452 10.002888 4.296658 14 C 4.614021 5.899751 2.476761 10.046196 5.732266 15 C 5.742570 6.936171 3.180475 10.374110 6.786775 16 C 4.724120 6.439186 1.300448 8.885823 5.993776 17 C 6.059848 8.063218 2.302774 7.749628 7.372202 18 C 5.255822 7.376174 1.381626 6.857400 6.558213 19 C 8.219378 10.361680 6.488540 1.157307 9.072294 20 C 5.629173 7.863290 2.467348 5.383861 6.848504 21 C 6.532165 8.778617 3.729609 4.825813 7.706296 22 C 7.247025 9.492172 4.874511 3.504985 8.312663 23 C 7.167596 9.375450 5.086732 2.591424 8.141188 24 C 6.352135 8.521244 4.254078 3.506077 7.329586 25 C 5.530485 7.726351 2.875821 4.827493 6.642307 26 C 4.028913 4.377118 4.428331 11.341612 4.662751 27 C 4.403000 4.488148 5.190648 11.520680 4.788678 28 C 5.485164 5.063678 6.536609 12.836552 5.635149 29 C 6.175062 5.519126 7.206667 13.918818 6.306772 30 C 5.915169 5.425227 6.682984 13.780676 6.211395 31 C 4.909192 4.872574 5.357303 12.556644 5.437327 32 H 2.098148 2.150838 6.352836 9.612684 1.081002 33 H 3.229708 2.145554 6.158315 12.254577 3.146472 34 H 3.240345 5.024753 1.926598 8.153876 4.379529 35 H 5.091829 6.134274 3.316797 10.937739 6.148457 36 H 6.933986 8.957717 3.345119 7.701194 8.230882 37 H 6.901989 9.100469 4.065579 5.629552 8.099995 38 H 8.074447 10.298365 5.830872 3.486541 9.107328 39 H 6.608909 8.667375 4.894255 3.488623 7.466665 40 H 5.125444 7.217843 2.531511 5.640642 6.215721 41 H 4.196968 4.556680 4.942398 10.723162 4.594489 42 H 7.120833 6.243560 8.279353 14.921376 7.130515 43 H 6.708283 6.092748 7.438257 14.686575 6.977208 44 H 3.264793 3.956962 4.075685 10.947894 4.120874 45 H 2.523621 4.182060 2.755835 9.192238 3.748591 46 H 5.638709 6.963291 3.005586 9.656730 6.667037 47 H 6.640048 7.924709 3.473597 10.551707 7.746002 48 H 6.091846 6.952018 4.187191 11.338654 6.995366 11 12 13 14 15 11 C 0.000000 12 C 2.526591 0.000000 13 C 3.388709 1.551766 0.000000 14 C 4.799157 2.544833 1.563293 0.000000 15 C 5.896266 3.918945 2.562304 1.535138 0.000000 16 C 5.461438 2.976629 2.526543 1.506887 2.481699 17 C 7.237758 4.808555 4.825675 3.916768 4.665487 18 C 6.683493 4.390941 4.276049 3.673043 4.351070 19 C 10.353882 8.949734 8.925110 8.920515 9.277344 20 C 7.387566 5.362584 5.286361 4.937413 5.489134 21 C 8.365288 6.396134 6.523551 6.143381 6.775189 22 C 9.237196 7.470411 7.587958 7.340601 7.892445 23 C 9.237534 7.659449 7.622385 7.539120 7.942312 24 C 8.361594 6.822556 6.598083 6.600056 6.885253 25 C 7.394067 5.631079 5.346630 5.240356 5.574558 26 C 3.312168 2.515423 1.525463 2.537265 2.998439 27 C 3.733158 3.583263 2.536149 3.621081 3.663101 28 C 4.392295 4.718419 3.805984 4.763877 4.652960 29 C 4.696385 5.075800 4.348171 5.118555 5.093251 30 C 4.363256 4.385905 3.844226 4.417137 4.635826 31 C 3.673371 3.103695 2.557320 3.122605 3.616104 32 H 3.130962 4.462803 5.222118 6.635892 7.636988 33 H 1.080384 2.861616 3.594131 4.875536 5.920513 34 H 4.389690 2.661104 1.930706 2.485958 3.081512 35 H 4.913546 2.739279 2.163953 1.091797 2.153537 36 H 8.160953 5.769657 5.885168 4.952576 5.662081 37 H 8.606767 6.548039 6.811923 6.305705 7.047750 38 H 10.069743 8.328633 8.547148 8.269678 8.869775 39 H 8.610611 7.279122 6.940098 7.076447 7.228246 40 H 6.852449 5.149199 4.634847 4.618816 4.803785 41 H 4.024784 3.829147 2.732847 3.865118 3.816760 42 H 5.526516 6.122705 5.430970 6.168532 6.056271 43 H 5.006285 5.062275 4.689681 5.088600 5.346738 44 H 2.723308 1.089737 2.184722 2.814964 4.226713 45 H 3.298500 1.089316 2.176826 2.736667 4.182307 46 H 6.074356 4.221440 2.782942 2.168997 1.091233 47 H 6.848046 4.711421 3.512074 2.171570 1.091892 48 H 5.883419 4.244813 2.833988 2.176260 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.228437 1.363591 0.000000 19 C 7.737881 6.605855 5.700098 0.000000 20 C 3.598249 2.533253 1.473622 4.226555 0.000000 21 C 4.717765 3.027374 2.501027 3.716683 1.399019 22 C 5.973176 4.402419 3.771831 2.452056 2.418967 23 C 6.320244 5.196655 4.265990 1.434117 2.792438 24 C 5.542011 4.933561 3.763128 2.452426 2.418816 25 C 4.160554 3.753871 2.487066 3.717790 1.398217 26 C 3.869701 6.254519 5.763072 10.292246 6.769294 27 C 4.877802 7.244382 6.563965 10.535780 7.381039 28 C 6.127378 8.531583 7.912600 11.871837 8.758427 29 C 6.575977 8.989092 8.555108 12.914866 9.551431 30 C 5.869771 8.217938 7.963208 12.726344 9.094280 31 C 4.530906 6.860385 6.611943 11.482068 7.765377 32 H 6.778979 7.973295 7.071273 8.867081 7.150501 33 H 5.740609 7.649309 7.230123 11.270980 8.083632 34 H 2.445981 4.195727 3.181151 7.097619 3.785458 35 H 2.120251 4.266503 4.331818 9.798680 5.703150 36 H 3.489726 1.079266 2.204933 6.597059 2.932586 37 H 4.820568 2.742231 2.723909 4.581784 2.158157 38 H 6.859223 5.066626 4.644429 2.672500 3.401538 39 H 6.184055 5.870698 4.631894 2.673260 3.401412 40 H 3.783514 4.021923 2.686491 4.590666 2.147844 41 H 4.900496 7.147457 6.293466 9.781173 6.924253 42 H 7.639221 10.054412 9.630708 13.933059 10.621327 43 H 6.510202 8.773460 8.659125 13.614208 9.865138 44 H 3.389462 5.162070 5.012128 9.861902 6.124778 45 H 2.567865 3.954170 3.546385 8.108611 4.479444 46 H 2.769441 4.792797 4.198889 8.596927 5.102398 47 H 2.685336 4.465174 4.391708 9.445728 5.586943 48 H 3.436883 5.699019 5.407362 10.257598 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405751 1.398155 0.000000 24 C 2.783904 2.421521 1.397326 0.000000 25 C 2.409941 2.784315 2.406047 1.384501 0.000000 26 C 8.033720 9.073247 9.029018 7.928328 6.721134 27 C 8.705494 9.613058 9.370686 8.156670 7.073645 28 C 10.085611 10.994596 10.729899 9.495025 8.434925 29 C 10.841036 11.848984 11.710617 10.531184 9.390570 30 C 10.317535 11.424297 11.447900 10.363380 9.135211 31 C 8.963755 10.093191 10.176078 9.142682 7.883969 32 H 7.917575 8.355718 8.079633 7.322406 6.827000 33 H 9.087968 10.045255 10.103898 9.211600 8.163475 34 H 5.109403 5.999456 5.842555 4.729631 3.542819 35 H 6.797247 8.065733 8.394296 7.543105 6.170730 36 H 2.929140 4.246191 5.260300 5.270933 4.274970 37 H 1.083915 2.131855 3.383527 3.867607 3.396718 38 H 2.145067 1.083655 2.154763 3.402978 3.867945 39 H 3.867662 3.403144 2.153974 1.083766 2.145973 40 H 3.390538 3.867120 3.388399 2.140790 1.082824 41 H 8.267630 9.060949 8.686953 7.420063 6.437932 42 H 11.917820 12.915066 12.748386 11.548564 10.429351 43 H 11.041004 12.199856 12.307114 11.269343 10.008697 44 H 7.079105 8.231536 8.542563 7.773845 6.544988 45 H 5.410591 6.504498 6.799968 6.087701 4.905583 46 H 6.455579 7.444879 7.324934 6.171540 4.940147 47 H 6.781547 7.939859 8.095213 7.133261 5.819594 48 H 7.837356 8.942219 8.944719 7.837554 6.554522 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402456 1.383690 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784398 2.377622 1.389073 0.000000 31 C 1.392692 2.374754 2.713767 2.389343 1.382129 32 H 5.632466 5.621166 6.441445 7.202645 7.212427 33 H 3.159318 3.674972 4.079650 4.074635 3.605228 34 H 3.200655 3.616962 4.999435 5.880496 5.636458 35 H 2.761892 4.036651 4.988412 5.045191 4.093229 36 H 7.308934 8.319953 9.601884 10.029265 9.214213 37 H 8.332832 9.144987 10.510753 11.152177 10.504551 38 H 10.048607 10.634111 12.017362 12.841688 12.370531 39 H 8.152697 8.197215 9.483228 10.612051 10.585552 40 H 5.907233 6.143204 7.482534 8.487954 8.325034 41 H 2.145583 1.081271 2.144044 3.400218 3.865545 42 H 3.905639 3.401309 2.143813 1.083107 2.163240 43 H 3.407173 3.867126 3.375726 2.163585 1.083339 44 H 2.737680 3.984992 4.916938 4.971731 4.037018 45 H 3.460845 4.488788 5.708095 6.128451 5.422334 46 H 3.319707 3.649402 4.728984 5.435056 5.218882 47 H 4.008409 4.724715 5.634932 5.958576 5.406893 48 H 2.672292 3.194730 3.928180 4.238186 3.852619 31 32 33 34 35 31 C 0.000000 32 H 6.475140 0.000000 33 H 3.110079 4.160920 0.000000 34 H 4.435055 5.010044 4.969338 0.000000 35 H 2.826932 7.126658 4.785358 3.487397 0.000000 36 H 7.859396 8.783046 8.577305 5.236148 5.210870 37 H 9.129008 8.378453 9.263093 5.637267 6.806597 38 H 11.024071 9.108043 10.880926 7.021686 8.932108 39 H 9.440488 7.369717 9.486531 5.014850 8.081957 40 H 7.132227 6.467355 7.583658 2.759912 5.632383 41 H 3.363348 5.283878 4.234796 3.181677 4.520640 42 H 3.383819 7.982253 4.839019 6.933174 6.051493 43 H 2.132397 7.998805 4.107236 6.554537 4.561652 44 H 2.797578 5.158132 2.682960 3.643505 2.564193 45 H 4.097904 4.599025 3.786487 2.557970 3.027870 46 H 4.243047 7.410260 6.252513 2.657501 3.060029 47 H 4.430201 8.593120 6.840776 3.887138 2.515045 48 H 3.071224 7.888895 5.748269 3.758084 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.316890 0.000000 38 H 4.708782 2.456382 0.000000 39 H 6.282436 4.951337 4.297471 0.000000 40 H 4.744034 4.291922 4.950759 2.470616 0.000000 41 H 8.223406 8.818416 10.104339 7.357951 5.461548 42 H 11.090568 12.234459 13.912939 11.588497 9.506517 43 H 9.720763 11.144126 13.114180 11.544425 9.240987 44 H 6.057735 7.089533 9.035736 8.288548 6.108342 45 H 4.862644 5.513203 7.320588 6.657746 4.598495 46 H 5.800503 6.886148 8.469082 6.398572 4.061011 47 H 5.352281 6.962602 8.868308 7.552739 5.162103 48 H 6.692236 8.111068 9.929655 8.105179 5.719289 41 42 43 44 45 41 H 0.000000 42 H 4.282531 0.000000 43 H 4.948378 2.524691 0.000000 44 H 4.475604 5.970747 4.510910 0.000000 45 H 4.571639 7.186165 6.067956 1.770423 0.000000 46 H 3.490884 6.389030 6.052405 4.763465 4.409807 47 H 4.893713 6.871973 5.985352 4.911940 4.828110 48 H 3.557441 5.133480 4.547564 4.419082 4.744125 46 47 48 46 H 0.000000 47 H 1.773335 0.000000 48 H 1.772261 1.768296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300815 0.0724463 0.0654711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4734075511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000077 -0.000023 0.000033 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2603. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2946 929. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000000301 0.000000161 2 9 -0.000000251 0.000001230 0.000001165 3 9 -0.000000657 0.000000672 0.000000454 4 8 -0.000000524 0.000000014 -0.000000092 5 7 0.000000894 -0.000003428 0.000001283 6 7 -0.000001188 0.000001510 0.000001692 7 7 -0.000000465 0.000000905 0.000002971 8 7 -0.000000016 -0.000000093 -0.000000817 9 7 0.000000190 -0.000002193 -0.000000300 10 6 0.000003183 -0.000001728 -0.000002973 11 6 0.000000217 0.000000462 -0.000000634 12 6 0.000001457 0.000003074 0.000000214 13 6 -0.000000074 -0.000002753 0.000001793 14 6 0.000001022 0.000002829 -0.000000646 15 6 -0.000001693 -0.000000091 -0.000000626 16 6 -0.000000025 -0.000000161 0.000000085 17 6 0.000000817 0.000000294 0.000000819 18 6 -0.000001097 -0.000000593 0.000000882 19 6 -0.000001743 -0.000000840 -0.000001906 20 6 -0.000000575 -0.000000192 -0.000001369 21 6 -0.000000226 -0.000001036 0.000000596 22 6 -0.000001507 -0.000000511 -0.000000011 23 6 0.000001067 -0.000001891 -0.000000376 24 6 -0.000000449 -0.000000975 -0.000000929 25 6 -0.000000100 -0.000000306 -0.000000712 26 6 0.000000616 0.000000680 -0.000000973 27 6 -0.000000655 0.000000327 0.000000521 28 6 0.000000664 0.000000772 -0.000001639 29 6 0.000000127 0.000000722 0.000000940 30 6 -0.000000210 0.000001054 0.000001023 31 6 0.000000756 0.000000284 -0.000001429 32 1 0.000000596 -0.000001123 0.000000726 33 1 0.000001110 0.000000241 0.000000778 34 1 -0.000000809 0.000000785 -0.000000733 35 1 0.000000639 0.000000863 0.000000146 36 1 -0.000000370 0.000000213 -0.000000070 37 1 0.000000167 -0.000000731 -0.000000232 38 1 -0.000000203 -0.000001163 -0.000000490 39 1 -0.000000414 -0.000001071 -0.000000860 40 1 -0.000000230 -0.000000755 -0.000000232 41 1 -0.000000266 0.000000254 0.000000246 42 1 0.000000326 0.000001056 0.000000293 43 1 0.000000291 0.000001257 0.000000837 44 1 0.000000536 -0.000000062 0.000000860 45 1 -0.000000261 -0.000000195 -0.000000034 46 1 0.000000051 0.000000603 -0.000000006 47 1 -0.000000062 0.000001194 -0.000000163 48 1 -0.000000354 0.000000897 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001797 RMS 0.000000456 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.61D-10 DEPred=-8.50D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.25D-04 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00294 0.00349 0.00373 0.00799 Eigenvalues --- 0.00965 0.01115 0.01294 0.01585 0.01645 Eigenvalues --- 0.01812 0.01883 0.02040 0.02115 0.02123 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02233 0.02239 0.02243 0.02251 0.02263 Eigenvalues --- 0.02273 0.02295 0.02300 0.02304 0.02325 Eigenvalues --- 0.02411 0.02508 0.02531 0.03096 0.03410 Eigenvalues --- 0.04418 0.04725 0.04945 0.05118 0.05444 Eigenvalues --- 0.05528 0.05608 0.05955 0.06538 0.06706 Eigenvalues --- 0.06951 0.08396 0.08524 0.09596 0.12728 Eigenvalues --- 0.15234 0.15704 0.15931 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16033 0.16083 0.16130 0.16900 0.17324 Eigenvalues --- 0.18758 0.19351 0.20850 0.21944 0.22026 Eigenvalues --- 0.22346 0.22989 0.23301 0.23467 0.23677 Eigenvalues --- 0.24026 0.24249 0.24688 0.24885 0.24987 Eigenvalues --- 0.24997 0.25142 0.25458 0.25851 0.25951 Eigenvalues --- 0.27895 0.28999 0.29474 0.30161 0.30395 Eigenvalues --- 0.31128 0.32850 0.33916 0.34567 0.34665 Eigenvalues --- 0.34705 0.34925 0.35055 0.35122 0.35474 Eigenvalues --- 0.35534 0.35562 0.35575 0.35588 0.35624 Eigenvalues --- 0.35739 0.35916 0.36061 0.36161 0.36293 Eigenvalues --- 0.38317 0.40150 0.40571 0.42273 0.42804 Eigenvalues --- 0.43375 0.43823 0.46033 0.46238 0.46930 Eigenvalues --- 0.47083 0.47101 0.47261 0.47413 0.48135 Eigenvalues --- 0.48542 0.48881 0.49610 0.52091 0.52420 Eigenvalues --- 0.52606 0.53471 0.53995 0.55938 0.60477 Eigenvalues --- 0.64941 0.66680 1.30674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.54647275D-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= 2.34387309D-03 Quartic linear search produced a step of 0.09747. Iteration 1 RMS(Cart)= 0.00010977 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 3.27860 0.00000 0.00000 0.00001 0.00001 3.27861 R2 3.24767 0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65835 R6 1.84611 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73768 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 -0.00000 -0.00000 -0.00001 2.45748 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93241 0.00000 -0.00000 -0.00000 -0.00000 2.93241 R19 2.05931 -0.00000 0.00000 0.00000 0.00000 2.05931 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95420 -0.00000 -0.00000 -0.00001 -0.00001 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84760 0.00000 -0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61479 0.00000 -0.00000 0.00000 -0.00000 2.61479 R46 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.56231 0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86399 -0.00000 0.00000 -0.00001 -0.00001 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11221 0.00000 0.00000 0.00001 0.00001 2.11222 A5 2.26091 -0.00000 -0.00000 -0.00001 -0.00001 2.26090 A6 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15193 0.00000 -0.00000 0.00000 0.00000 2.15193 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00001 2.14573 A14 2.20821 -0.00000 -0.00000 -0.00001 -0.00001 2.20820 A15 1.96765 0.00000 0.00000 0.00001 0.00001 1.96766 A16 1.89822 0.00000 -0.00000 -0.00001 -0.00001 1.89821 A17 1.85641 0.00000 0.00000 0.00001 0.00001 1.85642 A18 1.92641 0.00000 -0.00000 -0.00001 -0.00001 1.92640 A19 1.91600 -0.00000 0.00000 -0.00000 0.00000 1.91600 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00001 0.00001 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 -0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 -0.00000 -0.00001 -0.00001 1.91217 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93286 0.00000 0.00000 0.00000 0.00001 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90818 -0.00000 -0.00000 -0.00001 -0.00001 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00001 -0.00001 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00001 0.00001 1.93349 A36 1.89614 0.00000 -0.00000 0.00000 -0.00000 1.89614 A37 1.89530 0.00000 -0.00000 -0.00000 -0.00000 1.89529 A38 1.88825 0.00000 -0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14127 0.00000 -0.00000 -0.00001 -0.00001 2.14126 A41 2.15833 0.00000 0.00000 0.00001 0.00001 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10971 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24503 0.00000 -0.00000 0.00000 0.00000 2.24503 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00001 2.09398 A50 2.07660 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09787 A53 2.07754 -0.00000 -0.00000 -0.00001 -0.00001 2.07753 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 -0.00000 0.00000 0.00000 2.10577 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14026 A75 2.06161 0.00000 -0.00000 -0.00000 -0.00000 2.06161 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 -0.00000 -0.00000 -0.00000 -0.00000 3.14221 D1 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D2 3.11355 0.00000 -0.00000 -0.00000 -0.00000 3.11354 D3 0.00690 -0.00000 -0.00000 -0.00001 -0.00001 0.00689 D4 -3.11421 -0.00000 -0.00000 -0.00001 -0.00001 -3.11422 D5 1.26341 -0.00000 -0.00000 -0.00003 -0.00004 1.26337 D6 -0.84478 -0.00000 -0.00000 -0.00003 -0.00003 -0.84481 D7 -2.94318 0.00000 -0.00000 -0.00003 -0.00003 -2.94320 D8 0.00120 -0.00000 0.00000 -0.00004 -0.00004 0.00116 D9 3.11735 -0.00000 -0.00000 -0.00003 -0.00003 3.11731 D10 -0.00188 -0.00000 -0.00000 0.00000 0.00000 -0.00188 D11 -3.13487 0.00000 -0.00000 0.00002 0.00002 -3.13485 D12 -3.11520 -0.00000 0.00000 -0.00001 -0.00000 -3.11520 D13 0.03500 0.00000 0.00000 0.00001 0.00001 0.03502 D14 -1.56409 0.00000 0.00001 0.00007 0.00008 -1.56401 D15 2.57665 -0.00000 0.00001 0.00008 0.00009 2.57674 D16 0.53661 -0.00000 0.00001 0.00008 0.00009 0.53670 D17 1.54639 0.00000 0.00001 0.00008 0.00008 1.54647 D18 -0.59607 0.00000 0.00001 0.00009 0.00010 -0.59597 D19 -2.63610 0.00000 0.00001 0.00009 0.00010 -2.63600 D20 -0.00017 0.00000 -0.00000 0.00007 0.00006 -0.00010 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00091 -0.00000 0.00000 -0.00007 -0.00006 -0.00097 D23 -3.13534 0.00000 -0.00000 0.00001 0.00001 -3.13533 D24 0.00164 0.00000 -0.00000 0.00004 0.00003 0.00167 D25 3.13424 0.00000 -0.00000 0.00002 0.00002 3.13426 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12026 -0.00000 0.00000 0.00001 0.00001 -3.12025 D28 0.01287 0.00000 -0.00000 -0.00000 -0.00000 0.01286 D29 -3.14103 0.00000 -0.00000 0.00001 0.00000 -3.14102 D30 0.92206 -0.00000 0.00001 0.00001 0.00002 0.92208 D31 3.03772 -0.00000 0.00001 0.00001 0.00002 3.03773 D32 -1.12699 -0.00000 0.00001 0.00001 0.00001 -1.12698 D33 3.04866 0.00000 0.00000 0.00000 0.00001 3.04867 D34 -1.11886 0.00000 0.00000 0.00000 0.00001 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00000 0.00000 0.99961 D36 -1.14408 -0.00000 0.00000 -0.00001 -0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 -0.00001 -0.00001 0.97157 D38 3.09005 -0.00000 0.00000 -0.00001 -0.00001 3.09004 D39 -1.05286 0.00000 0.00000 -0.00000 -0.00000 -1.05286 D40 1.07700 -0.00000 0.00000 -0.00001 -0.00001 1.07700 D41 -3.14084 0.00000 -0.00000 -0.00001 -0.00001 -3.14084 D42 3.12003 0.00000 0.00000 -0.00001 -0.00001 3.12003 D43 -1.03329 -0.00000 -0.00000 -0.00001 -0.00001 -1.03330 D44 1.03206 0.00000 -0.00000 -0.00001 -0.00001 1.03205 D45 1.01000 -0.00000 0.00000 -0.00000 -0.00000 1.01000 D46 3.13987 -0.00000 -0.00000 -0.00001 -0.00001 3.13986 D47 -1.07797 -0.00000 -0.00000 -0.00001 -0.00001 -1.07798 D48 -0.01099 -0.00000 -0.00000 -0.00000 -0.00000 -0.01100 D49 -3.13652 -0.00000 -0.00000 -0.00000 -0.00001 -3.13653 D50 2.06682 -0.00000 -0.00000 0.00001 0.00001 2.06682 D51 -1.05871 -0.00000 -0.00000 0.00001 0.00001 -1.05871 D52 -2.10732 0.00000 -0.00000 0.00000 -0.00000 -2.10732 D53 1.05034 0.00000 -0.00000 -0.00000 -0.00000 1.05033 D54 1.00279 0.00000 -0.00000 -0.00002 -0.00002 1.00277 D55 3.09711 0.00000 -0.00000 -0.00002 -0.00002 3.09709 D56 -1.09511 0.00000 -0.00000 -0.00001 -0.00001 -1.09512 D57 -1.14125 -0.00000 -0.00000 -0.00002 -0.00002 -1.14127 D58 0.95308 -0.00000 -0.00000 -0.00002 -0.00002 0.95306 D59 3.04404 -0.00000 -0.00000 -0.00001 -0.00002 3.04403 D60 3.07937 -0.00000 -0.00000 -0.00002 -0.00002 3.07935 D61 -1.10949 -0.00000 -0.00000 -0.00002 -0.00002 -1.10951 D62 0.98147 -0.00000 -0.00000 -0.00001 -0.00001 0.98146 D63 2.38542 0.00000 0.00001 0.00006 0.00007 2.38549 D64 -0.78725 0.00000 0.00000 0.00005 0.00006 -0.78719 D65 -1.74514 0.00000 0.00001 0.00006 0.00007 -1.74507 D66 1.36537 0.00000 0.00000 0.00005 0.00006 1.36543 D67 0.32469 0.00000 0.00001 0.00006 0.00007 0.32476 D68 -2.84798 0.00000 0.00000 0.00005 0.00006 -2.84793 D69 -0.01246 0.00000 0.00000 0.00001 0.00001 -0.01245 D70 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D71 3.10663 0.00000 0.00000 0.00001 0.00001 3.10664 D72 -0.02166 -0.00000 0.00000 0.00000 0.00000 -0.02166 D73 2.84491 0.00000 0.00001 0.00011 0.00013 2.84503 D74 -0.29864 0.00000 0.00001 0.00011 0.00012 -0.29851 D75 -0.31065 0.00000 0.00001 0.00012 0.00014 -0.31051 D76 2.82899 0.00000 0.00001 0.00012 0.00013 2.82913 D77 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00001 0.00001 -0.03027 D79 -0.01055 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11325 0.00000 0.00000 0.00001 0.00001 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00167 D83 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D84 3.14135 -0.00000 -0.00000 -0.00001 -0.00001 3.14135 D85 0.00656 0.00000 -0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 0.00000 -0.00000 0.00000 0.00000 3.13910 D87 -3.11744 -0.00000 -0.00000 -0.00000 -0.00001 -3.11745 D88 0.01510 -0.00000 -0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 0.00000 0.00000 -0.00000 0.00000 0.00635 D92 -3.13188 -0.00000 -0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D94 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D95 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D100 0.00412 0.00000 0.00000 0.00000 0.00000 0.00413 D101 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D119 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000656 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-4.788627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977350 7.926658 6.672218 2 9 0 -1.993573 10.817229 2.821820 3 9 0 2.363564 9.382187 -0.058448 4 8 0 1.085039 8.419804 4.465515 5 7 0 1.126357 11.195118 5.090715 6 7 0 2.138352 10.916577 5.943544 7 7 0 2.709265 12.614172 4.570761 8 7 0 -0.491440 7.381724 6.489789 9 7 0 3.767674 4.254556 11.992243 10 6 0 3.059538 11.790725 5.592775 11 6 0 1.488209 12.206460 4.283095 12 6 0 -0.102308 10.427913 5.114145 13 6 0 -0.055350 9.191514 4.177617 14 6 0 -1.350350 8.337795 4.372580 15 6 0 -1.366069 7.115826 3.443496 16 6 0 -1.476977 7.878988 5.802327 17 6 0 -2.193295 7.229954 8.033620 18 6 0 -0.873909 7.013885 7.765449 19 6 0 2.984720 4.723003 11.280274 20 6 0 0.121513 6.431386 8.682722 21 6 0 -0.114392 6.372634 10.060458 22 6 0 0.817957 5.811151 10.914692 23 6 0 2.013813 5.302981 10.398426 24 6 0 2.264731 5.363662 9.025153 25 6 0 1.323221 5.924317 8.178945 26 6 0 0.067506 9.650290 2.727971 27 6 0 1.176753 9.297968 1.963423 28 6 0 1.279872 9.738290 0.655722 29 6 0 0.315449 10.527898 0.056548 30 6 0 -0.796414 10.886751 0.807888 31 6 0 -0.896771 10.445708 2.113907 32 1 0 4.015550 11.841497 6.094801 33 1 0 0.838684 12.610054 3.519905 34 1 0 0.919201 7.979475 5.321654 35 1 0 -2.207793 8.972032 4.139007 36 1 0 -2.743506 7.004503 8.934318 37 1 0 -1.027602 6.783567 10.475251 38 1 0 0.628513 5.771639 11.980928 39 1 0 3.192387 4.969815 8.626544 40 1 0 1.512480 5.966244 7.113615 41 1 0 1.953138 8.682003 2.395808 42 1 0 0.435112 10.851217 -0.970226 43 1 0 -1.586096 11.502895 0.395102 44 1 0 -0.929130 11.081853 4.837996 45 1 0 -0.242595 10.104500 6.144840 46 1 0 -0.482427 6.499384 3.616612 47 1 0 -2.255698 6.510034 3.627354 48 1 0 -1.374912 7.425174 2.397066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914141 0.000000 3 F 8.714688 5.416635 0.000000 4 O 4.649273 4.234056 4.798651 0.000000 5 N 5.479452 3.876164 5.597435 2.845162 0.000000 6 N 5.970008 5.179560 6.199111 3.086732 1.352419 7 N 7.663322 5.329586 5.656396 4.499101 2.188530 8 N 2.551467 5.245292 7.418376 2.767775 4.372259 9 N 9.342502 12.663226 13.171305 9.010963 10.137999 10 C 7.248464 5.844640 6.182375 4.066014 2.084226 11 C 6.630674 4.023443 5.252786 3.812425 1.343875 12 C 4.117006 2.997199 5.824928 2.421366 1.448714 13 C 4.044870 2.870165 4.881777 1.406736 2.498922 14 C 2.846839 2.994359 5.875196 2.438541 3.848908 15 C 3.698422 3.805342 5.595549 2.958515 5.056298 16 C 1.734965 4.217055 7.166453 2.939978 4.275566 17 C 1.718592 6.330189 9.533029 4.989448 5.950068 18 C 2.540231 6.337076 8.792238 4.087010 5.351446 19 C 8.188032 11.552854 12.274381 7.982234 9.146170 20 C 3.985088 7.619671 9.494318 4.760990 6.050237 21 C 4.700180 8.699633 10.843889 6.077246 7.035208 22 C 6.072752 9.922706 11.642637 6.961917 7.937311 23 C 6.758700 10.191714 11.229802 6.765843 7.979765 24 C 6.291635 9.292787 9.933283 5.614444 7.126119 25 C 4.977401 7.977500 8.994099 4.480374 6.112059 26 C 5.272489 2.370359 3.620482 2.359773 3.014999 27 C 6.427271 3.618835 2.345970 2.653309 3.658098 28 C 7.589741 4.070815 1.345822 4.036197 4.670662 29 C 7.834288 3.614143 2.349607 4.947254 5.142528 30 C 6.921633 2.343918 3.605511 4.796241 4.704758 31 C 5.608263 1.357256 4.059555 3.682650 3.676418 32 H 8.034926 6.918893 6.829329 4.790662 3.126248 33 H 6.814205 3.423919 5.054601 4.302681 2.133599 34 H 4.124309 4.773497 5.744500 0.976916 3.230574 35 H 2.846433 2.277196 6.219660 3.354744 4.118789 36 H 2.454007 7.243059 10.611569 6.052358 6.878254 37 H 4.423939 8.705086 11.367130 6.577039 7.286601 38 H 6.769694 10.780657 12.688302 7.981392 8.782767 39 H 7.115333 9.735566 9.776761 5.801508 7.451507 40 H 4.919007 7.365050 7.989462 3.635258 5.619817 41 H 6.570232 4.507462 2.584972 2.259653 3.776485 42 H 8.865940 4.503253 2.590042 5.990114 6.109918 43 H 7.357122 2.554435 4.505877 5.762697 5.431474 44 H 4.185073 2.295219 6.140510 3.358886 2.074059 45 H 3.535535 3.823136 6.767169 2.724141 2.043198 46 H 4.195055 4.643172 5.469578 2.620229 5.177943 47 H 3.434938 4.389706 6.570539 3.938307 5.960683 48 H 4.593062 3.474075 4.882177 3.364391 5.265413 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439524 6.426950 0.000000 9 N 9.144614 11.228615 7.628646 0.000000 10 C 1.317481 1.358406 5.731786 9.912038 0.000000 11 C 2.200813 1.319075 5.662736 11.307506 2.087384 12 C 2.438700 3.602768 3.364980 10.019747 3.476150 13 C 3.302525 4.417267 2.968442 10.002871 4.296638 14 C 4.614010 5.899759 2.476765 10.046206 5.732252 15 C 5.742554 6.936201 3.180500 10.374163 6.786758 16 C 4.724140 6.439204 1.300445 8.885827 5.993794 17 C 6.059933 8.063268 2.302773 7.749634 7.372287 18 C 5.255860 7.376203 1.381628 6.857403 6.558256 19 C 8.219330 10.361659 6.488547 1.157307 9.072262 20 C 5.629181 7.863302 2.467349 5.383865 6.848524 21 C 6.532324 8.778758 3.729625 4.825814 7.706473 22 C 7.247146 9.492291 4.874525 3.504987 8.312809 23 C 7.167562 9.375438 5.086739 2.591423 8.141170 24 C 6.351941 8.521098 4.254072 3.506077 7.329399 25 C 5.530291 7.726207 2.875810 4.827493 6.642125 26 C 4.028871 4.377141 4.428328 11.341602 4.662706 27 C 4.402947 4.488209 5.190650 11.520682 4.788624 28 C 5.485108 5.063734 6.536611 12.836557 5.635086 29 C 6.175012 5.519150 7.206668 13.918818 6.306708 30 C 5.915125 5.425217 6.682979 13.780664 6.211335 31 C 4.909156 4.872562 5.357296 12.556628 5.437276 32 H 2.098148 2.150838 6.352838 9.612644 1.081002 33 H 3.229711 2.145551 6.158317 12.254544 3.146472 34 H 3.240316 5.024797 1.926591 8.153869 4.379518 35 H 5.091816 6.134253 3.316794 10.937737 6.148435 36 H 6.934089 8.957775 3.345119 7.701206 8.230987 37 H 6.902275 9.100721 4.065608 5.629549 8.100304 38 H 8.074652 10.298560 5.830890 3.486546 9.107567 39 H 6.608589 8.667120 4.894243 3.488622 7.466339 40 H 5.125094 7.217572 2.531490 5.640637 6.215379 41 H 4.196911 4.556765 4.942405 10.723170 4.594440 42 H 7.120781 6.243583 8.279354 14.921378 7.130447 43 H 6.708241 6.092717 7.438247 14.686557 6.977146 44 H 3.264812 3.956935 4.075652 10.947839 4.120881 45 H 2.523668 4.182064 2.755797 9.192182 3.748628 46 H 5.638679 6.963328 3.005620 9.656801 6.667011 47 H 6.640033 7.924732 3.473612 10.551756 7.745987 48 H 6.091833 6.952061 4.187217 11.338713 6.995352 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388746 1.551764 0.000000 14 C 4.799166 2.544822 1.563289 0.000000 15 C 5.896303 3.918939 2.562303 1.535140 0.000000 16 C 5.461448 2.976631 2.526545 1.506889 2.481693 17 C 7.237785 4.808587 4.825690 3.916769 4.665466 18 C 6.683504 4.390942 4.276054 3.673049 4.351079 19 C 10.353849 8.949687 8.925096 8.920526 9.277395 20 C 7.387561 5.362562 5.286356 4.937418 5.489158 21 C 8.365391 6.396206 6.523602 6.143402 6.775191 22 C 9.237277 7.470457 7.587996 7.340620 7.892460 23 C 9.237508 7.659408 7.622374 7.539131 7.942359 24 C 8.361459 6.822427 6.598017 6.600054 6.885324 25 C 7.393929 5.630943 5.346556 5.240350 5.574626 26 C 3.312222 2.515425 1.525466 2.537262 2.998437 27 C 3.733257 3.583270 2.536152 3.621081 3.663100 28 C 4.392391 4.718425 3.805986 4.763874 4.652956 29 C 4.696449 5.075805 4.348175 5.118552 5.093246 30 C 4.363278 4.385905 3.844227 4.417132 4.635818 31 C 3.673384 3.103693 2.557321 3.122601 3.616097 32 H 3.130963 4.462809 5.222091 6.635876 7.636963 33 H 1.080384 2.861609 3.594204 4.875564 5.920584 34 H 4.389735 2.661089 1.930701 2.485960 3.081530 35 H 4.913524 2.739261 2.163949 1.091798 2.153541 36 H 8.160983 5.769696 5.885185 4.952575 5.662054 37 H 8.606966 6.548197 6.812024 6.305741 7.047733 38 H 10.069887 8.328727 8.547214 8.269704 8.869777 39 H 8.610389 7.278929 6.939991 7.076436 7.228338 40 H 6.852206 5.148973 4.634710 4.618801 4.803890 41 H 4.024899 3.829154 2.732850 3.865119 3.816765 42 H 5.526579 6.122710 5.430973 6.168529 6.056265 43 H 5.006280 5.062270 4.689679 5.088592 5.346727 44 H 2.723267 1.089738 2.184713 2.814941 4.226691 45 H 3.298487 1.089316 2.176826 2.736653 4.182299 46 H 6.074399 4.221426 2.782928 2.168994 1.091234 47 H 6.848073 4.711413 3.512073 2.171572 1.091892 48 H 5.883474 4.244818 2.834001 2.176267 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.228439 1.363591 0.000000 19 C 7.737886 6.605861 5.700102 0.000000 20 C 3.598249 2.533255 1.473622 4.226559 0.000000 21 C 4.717776 3.027359 2.501027 3.716683 1.399020 22 C 5.973185 4.402410 3.771831 2.452057 2.418969 23 C 6.320249 5.196661 4.265994 1.434117 2.792442 24 C 5.542007 4.933577 3.763131 2.452427 2.418817 25 C 4.160548 3.753891 2.487071 3.717791 1.398218 26 C 3.869704 6.254532 5.763079 10.292239 6.769293 27 C 4.877804 7.244392 6.563974 10.535785 7.381044 28 C 6.127378 8.531590 7.912608 11.871845 8.758433 29 C 6.575978 8.989100 8.555116 12.914869 9.551435 30 C 5.869772 8.217947 7.963212 12.726336 9.094278 31 C 4.530908 6.860397 6.611947 11.482055 7.765373 32 H 6.779002 7.973400 7.071330 8.867057 7.150536 33 H 5.740621 7.649314 7.230126 11.270953 8.083623 34 H 2.445979 4.195734 3.181154 7.097615 3.785455 35 H 2.120253 4.266504 4.331820 9.798680 5.703148 36 H 3.489726 1.079266 2.204934 6.597070 2.932593 37 H 4.820591 2.742200 2.723912 4.581781 2.158160 38 H 6.859235 5.066608 4.644428 2.672502 3.401540 39 H 6.184047 5.870720 4.631897 2.673261 3.401413 40 H 3.783506 4.021958 2.686502 4.590663 2.147846 41 H 4.900499 7.147467 6.293477 9.781185 6.924263 42 H 7.639222 10.054419 9.630715 13.933064 10.621331 43 H 6.510199 8.773465 8.659124 13.614194 9.865130 44 H 3.389457 5.162098 5.012124 9.861853 6.124754 45 H 2.567863 3.954205 3.546382 8.108560 4.479418 46 H 2.769438 4.792783 4.198907 8.596997 5.102435 47 H 2.685321 4.465127 4.391700 9.445774 5.586955 48 H 3.436883 5.699000 5.407374 10.257656 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405751 1.398156 0.000000 24 C 2.783901 2.421520 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073289 9.029014 7.928271 6.721073 27 C 8.705550 9.613108 9.370692 8.156623 7.073592 28 C 10.085666 10.994646 10.729907 9.494983 8.434877 29 C 10.841088 11.849030 11.710621 10.531140 9.390522 30 C 10.317580 11.424333 11.447894 10.363328 9.135157 31 C 8.963800 10.093226 10.176069 9.142625 7.883909 32 H 7.917785 8.355897 8.079624 7.322205 6.826808 33 H 9.088046 10.045316 10.103875 9.211491 8.163364 34 H 5.109453 5.999496 5.842552 4.729570 3.542742 35 H 6.797262 8.065745 8.394297 7.543092 6.170716 36 H 2.929111 4.246173 5.260311 5.270963 4.275004 37 H 1.083915 2.131850 3.383525 3.867605 3.396719 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867660 3.403144 2.153974 1.083767 2.145972 40 H 3.390538 3.867118 3.388397 2.140786 1.082823 41 H 8.267691 9.061005 8.686965 7.420020 6.437880 42 H 11.917871 12.915112 12.748391 11.548523 10.429306 43 H 11.041041 12.199885 12.307102 11.269287 10.008640 44 H 7.079170 8.231576 8.542520 7.773721 6.544861 45 H 5.410667 6.504544 6.799923 6.087564 4.905435 46 H 6.455592 7.444907 7.324998 6.171634 4.940239 47 H 6.781511 7.939842 8.095253 7.133350 5.819683 48 H 7.837367 8.942242 8.944770 7.837625 6.554588 26 27 28 29 30 26 C 0.000000 27 C 1.392514 0.000000 28 C 2.402455 1.383690 0.000000 29 C 2.822795 2.427085 1.382969 0.000000 30 C 2.441702 2.784399 2.377620 1.389073 0.000000 31 C 1.392692 2.374753 2.713765 2.389343 1.382128 32 H 5.632405 5.621085 6.441350 7.202554 7.212349 33 H 3.159443 3.675166 4.079856 4.074799 3.605323 34 H 3.200656 3.616970 4.999443 5.880503 5.636459 35 H 2.761891 4.036652 4.988410 5.045190 4.093226 36 H 7.308948 8.319964 9.601891 10.029273 9.214222 37 H 8.332929 9.145087 10.510850 11.152272 10.504641 38 H 10.048675 10.634189 12.017440 12.841761 12.370594 39 H 8.152601 8.197126 9.483146 10.611969 10.585463 40 H 5.907116 6.143092 7.482434 8.487860 8.324937 41 H 2.145582 1.081270 2.144045 3.400220 3.865545 42 H 3.905640 3.401310 2.143813 1.083107 2.163240 43 H 3.407172 3.867126 3.375726 2.163588 1.083340 44 H 2.737674 3.984992 4.916937 4.971728 4.037010 45 H 3.460848 4.488797 5.708102 6.128456 5.422333 46 H 3.319687 3.649382 4.728962 5.435033 5.218861 47 H 4.008413 4.724718 5.634935 5.958581 5.406898 48 H 2.672304 3.194746 3.928188 4.238189 3.852618 31 32 33 34 35 31 C 0.000000 32 H 6.475078 0.000000 33 H 3.110149 4.160919 0.000000 34 H 4.435053 5.010024 4.969411 0.000000 35 H 2.826929 7.126637 4.785344 3.487394 0.000000 36 H 7.859410 8.783177 8.577305 5.236157 5.210870 37 H 9.129099 8.378805 9.263251 5.637358 6.806630 38 H 11.024132 9.108330 10.881038 7.021750 8.932125 39 H 9.440394 7.369351 9.486355 5.014751 8.081935 40 H 7.132122 6.466989 7.583467 2.759747 5.632361 41 H 3.363347 5.283795 4.234996 3.181689 4.520643 42 H 3.383819 7.982155 4.839179 6.933181 6.051492 43 H 2.132395 7.998728 4.107280 6.554534 4.561644 44 H 2.797568 5.158146 2.682895 3.643487 2.564159 45 H 4.097900 4.599072 3.786456 2.557956 3.027846 46 H 4.243027 7.410222 6.252598 2.657518 3.060029 47 H 4.430207 8.593098 6.840832 3.887145 2.515059 48 H 3.071225 7.888868 5.748370 3.758114 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708747 2.456374 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291926 4.950758 2.470610 0.000000 41 H 8.223417 8.818518 10.104423 7.357862 5.461431 42 H 11.090574 12.234552 13.913012 11.588419 9.506428 43 H 9.720769 11.144208 13.114234 11.544335 9.240893 44 H 6.057772 7.089683 9.035822 8.288365 6.108139 45 H 4.862687 5.513374 7.320685 6.657548 4.598258 46 H 5.800485 6.886139 8.469096 6.398692 4.061148 47 H 5.352226 6.962523 8.868263 7.552867 5.162256 48 H 6.692210 8.111063 9.929667 8.105270 5.719383 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948377 2.524696 0.000000 44 H 4.475604 5.970745 4.510897 0.000000 45 H 4.571650 7.186171 6.067948 1.770421 0.000000 46 H 3.490869 6.389008 6.052383 4.763439 4.409798 47 H 4.893716 6.871978 5.985356 4.911921 4.828095 48 H 3.557462 5.133481 4.547557 4.419068 4.744127 46 47 48 46 H 0.000000 47 H 1.773335 0.000000 48 H 1.772261 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300810 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4724532725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000032 -0.000041 0.000051 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2583 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2072 1019. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 0.000000307 0.000000047 2 9 -0.000000569 0.000001265 0.000000890 3 9 -0.000001404 0.000000916 0.000001097 4 8 -0.000001060 0.000001672 -0.000001113 5 7 0.000001544 -0.000002116 0.000002724 6 7 0.000000368 -0.000004101 -0.000003840 7 7 0.000002342 -0.000003775 -0.000002428 8 7 0.000001531 -0.000000921 0.000000699 9 7 0.000000493 -0.000002600 0.000000257 10 6 -0.000001623 0.000005084 0.000004135 11 6 0.000000993 0.000003105 0.000000731 12 6 0.000000320 0.000003674 0.000001295 13 6 0.000001813 -0.000002870 0.000000606 14 6 -0.000000705 0.000001001 -0.000000828 15 6 -0.000000130 -0.000000171 -0.000000829 16 6 -0.000002523 0.000000835 -0.000000399 17 6 0.000000706 -0.000000601 0.000000745 18 6 -0.000001076 0.000000336 -0.000000286 19 6 -0.000001978 -0.000000195 -0.000002695 20 6 -0.000000278 -0.000000589 -0.000000711 21 6 -0.000000157 -0.000000636 0.000000371 22 6 -0.000000791 -0.000000905 0.000000216 23 6 0.000000452 -0.000001747 -0.000000610 24 6 0.000000392 -0.000001498 -0.000000251 25 6 -0.000001120 -0.000000249 -0.000000534 26 6 0.000000722 0.000000635 -0.000000022 27 6 -0.000001459 0.000000861 0.000000898 28 6 0.000002208 0.000000240 -0.000002611 29 6 -0.000000469 0.000000713 0.000001876 30 6 -0.000000596 0.000001266 0.000000562 31 6 0.000001178 0.000000283 -0.000000969 32 1 0.000000519 -0.000001386 0.000000430 33 1 0.000000576 -0.000000206 0.000000866 34 1 -0.000000490 0.000000113 0.000000041 35 1 0.000000630 0.000000255 0.000000345 36 1 -0.000000339 0.000000076 -0.000000148 37 1 0.000000004 -0.000000569 -0.000000508 38 1 -0.000000136 -0.000001178 -0.000000765 39 1 -0.000000752 -0.000000973 -0.000000747 40 1 -0.000000461 -0.000000544 -0.000000536 41 1 0.000000067 -0.000000119 0.000000234 42 1 0.000000348 0.000001092 0.000000091 43 1 0.000000584 0.000001211 0.000000567 44 1 0.000000706 0.000000020 0.000001287 45 1 0.000000423 -0.000000202 -0.000000057 46 1 -0.000000590 0.000000647 -0.000000179 47 1 -0.000000485 0.000001200 -0.000000094 48 1 -0.000000508 0.000001342 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005084 RMS 0.000001342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003065 RMS 0.000000572 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.66D-10 DEPred=-4.79D-10 R= 3.48D-01 Trust test= 3.48D-01 RLast= 4.06D-04 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00285 0.00322 0.00353 0.00799 Eigenvalues --- 0.00965 0.01115 0.01288 0.01570 0.01641 Eigenvalues --- 0.01813 0.01882 0.02041 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02235 0.02238 0.02244 0.02253 0.02264 Eigenvalues --- 0.02274 0.02297 0.02299 0.02320 0.02336 Eigenvalues --- 0.02429 0.02508 0.02532 0.03177 0.04372 Eigenvalues --- 0.04654 0.04843 0.05082 0.05399 0.05532 Eigenvalues --- 0.05608 0.05777 0.05958 0.06702 0.06834 Eigenvalues --- 0.06988 0.08448 0.08532 0.09544 0.12654 Eigenvalues --- 0.15236 0.15680 0.15939 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16022 Eigenvalues --- 0.16033 0.16095 0.16257 0.16897 0.17343 Eigenvalues --- 0.18733 0.19352 0.20517 0.22023 0.22274 Eigenvalues --- 0.22362 0.22995 0.23294 0.23511 0.23681 Eigenvalues --- 0.23964 0.24261 0.24656 0.24922 0.24995 Eigenvalues --- 0.25006 0.25105 0.25563 0.25853 0.25954 Eigenvalues --- 0.27653 0.28998 0.29519 0.30252 0.30284 Eigenvalues --- 0.30916 0.32864 0.33892 0.34548 0.34682 Eigenvalues --- 0.34707 0.34920 0.34995 0.35062 0.35470 Eigenvalues --- 0.35533 0.35557 0.35577 0.35591 0.35643 Eigenvalues --- 0.35749 0.35917 0.36052 0.36173 0.36335 Eigenvalues --- 0.38287 0.40139 0.40540 0.42296 0.42806 Eigenvalues --- 0.43337 0.43773 0.46057 0.46239 0.46919 Eigenvalues --- 0.46949 0.47155 0.47233 0.47388 0.48047 Eigenvalues --- 0.48375 0.48588 0.49455 0.51689 0.52564 Eigenvalues --- 0.52723 0.53791 0.53997 0.56172 0.60499 Eigenvalues --- 0.65728 0.66494 1.30933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.65287936D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96734 0.03266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65835 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55570 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45748 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93241 0.00000 0.00000 0.00000 0.00000 2.93241 R19 2.05931 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 -0.00000 0.00000 -0.00000 2.90099 R24 2.84761 0.00000 -0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61479 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15193 0.00000 -0.00000 0.00000 0.00000 2.15193 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14573 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96766 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89821 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 0.00000 1.86939 A24 1.91217 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 -0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93349 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.921474D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977356 7.926631 6.672209 2 9 0 -1.993574 10.817233 2.821831 3 9 0 2.363547 9.382188 -0.058460 4 8 0 1.085039 8.419800 4.465509 5 7 0 1.126375 11.195105 5.090715 6 7 0 2.138369 10.916556 5.943540 7 7 0 2.709291 12.614150 4.570759 8 7 0 -0.491441 7.381719 6.489788 9 7 0 3.767676 4.254588 11.992261 10 6 0 3.059546 11.790722 5.592793 11 6 0 1.488231 12.206448 4.283095 12 6 0 -0.102296 10.427912 5.114147 13 6 0 -0.055348 9.191512 4.177616 14 6 0 -1.350350 8.337797 4.372579 15 6 0 -1.366075 7.115837 3.443482 16 6 0 -1.476979 7.878977 5.802323 17 6 0 -2.193301 7.229927 8.033613 18 6 0 -0.873913 7.013874 7.765445 19 6 0 2.984723 4.723028 11.280285 20 6 0 0.121511 6.431383 8.682723 21 6 0 -0.114401 6.372627 10.060457 22 6 0 0.817949 5.811152 10.914695 23 6 0 2.013814 5.302997 10.398434 24 6 0 2.264739 5.363684 9.025163 25 6 0 1.323227 5.924330 8.178951 26 6 0 0.067503 9.650292 2.727969 27 6 0 1.176745 9.297967 1.963415 28 6 0 1.279859 9.738290 0.655714 29 6 0 0.315434 10.527902 0.056547 30 6 0 -0.796425 10.886754 0.807892 31 6 0 -0.896776 10.445710 2.113911 32 1 0 4.015556 11.841488 6.094823 33 1 0 0.838710 12.610040 3.519902 34 1 0 0.919201 7.979472 5.321648 35 1 0 -2.207790 8.972040 4.139011 36 1 0 -2.743515 7.004470 8.934308 37 1 0 -1.027618 6.783549 10.475245 38 1 0 0.628501 5.771635 11.980930 39 1 0 3.192402 4.969850 8.626557 40 1 0 1.512490 5.966261 7.113622 41 1 0 1.953130 8.682000 2.395797 42 1 0 0.435095 10.851223 -0.970227 43 1 0 -1.586108 11.502902 0.395110 44 1 0 -0.929116 11.081857 4.838008 45 1 0 -0.242579 10.104494 6.144842 46 1 0 -0.482435 6.499391 3.616590 47 1 0 -2.255706 6.510048 3.627338 48 1 0 -1.374921 7.425198 2.397057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914144 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649278 4.234054 4.798653 0.000000 5 N 5.479476 3.876171 5.597434 2.845156 0.000000 6 N 5.970029 5.179564 6.199113 3.086725 1.352417 7 N 7.663346 5.329596 5.656394 4.499094 2.188530 8 N 2.551466 5.245289 7.418381 2.767780 4.372259 9 N 9.342499 12.663218 13.171322 9.010967 10.137978 10 C 7.248484 5.844650 6.182404 4.066026 2.084225 11 C 6.630699 4.023453 5.252783 3.812419 1.343876 12 C 4.117029 2.997201 5.824929 2.421365 1.448713 13 C 4.044879 2.870164 4.881778 1.406735 2.498920 14 C 2.846841 2.994354 5.875193 2.438540 3.848909 15 C 3.698417 3.805330 5.595537 2.958516 5.056294 16 C 1.734965 4.217054 7.166454 2.939983 4.275576 17 C 1.718592 6.330191 9.533034 4.989457 5.950087 18 C 2.540229 6.337074 8.792244 4.087016 5.351452 19 C 8.188029 11.552845 12.274395 7.982237 9.146148 20 C 3.985085 7.619666 9.494328 4.760996 6.050234 21 C 4.700177 8.699628 10.843900 6.077254 7.035209 22 C 6.072749 9.922699 11.642651 6.961924 7.937306 23 C 6.758697 10.191706 11.229815 6.765847 7.979748 24 C 6.291633 9.292779 9.933295 5.614444 7.126095 25 C 4.977398 7.977494 8.994109 4.480375 6.112040 26 C 5.272494 2.370359 3.620482 2.359774 3.015000 27 C 6.427274 3.618835 2.345970 2.653311 3.658097 28 C 7.589743 4.070817 1.345821 4.036200 4.670664 29 C 7.834287 3.614143 2.349607 4.947254 5.142531 30 C 6.921633 2.343918 3.605511 4.796241 4.704765 31 C 5.608266 1.357257 4.059555 3.682650 3.676424 32 H 8.034942 6.918903 6.829362 4.790673 3.126246 33 H 6.814229 3.423929 5.054586 4.302670 2.133599 34 H 4.124314 4.773493 5.744503 0.976916 3.230565 35 H 2.846437 2.277189 6.219655 3.354742 4.118789 36 H 2.454007 7.243062 10.611574 6.052367 6.878276 37 H 4.423934 8.705080 11.367140 6.577048 7.286610 38 H 6.769691 10.780650 12.688317 7.981401 8.782766 39 H 7.115331 9.735558 9.776771 5.801505 7.451474 40 H 4.919005 7.365045 7.989469 3.635254 5.619791 41 H 6.570234 4.507461 2.584973 2.259654 3.776480 42 H 8.865940 4.503254 2.590041 5.990114 6.109921 43 H 7.357123 2.554436 4.505877 5.762697 5.431482 44 H 4.185096 2.295227 6.140514 3.358887 2.074060 45 H 3.535563 3.823138 6.767169 2.724137 2.043197 46 H 4.195051 4.643161 5.469563 2.620230 5.177938 47 H 3.434928 4.389693 6.570525 3.938307 5.960681 48 H 4.593056 3.474056 4.882163 3.364391 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256614 0.000000 8 N 4.439522 6.426950 0.000000 9 N 9.144587 11.228586 7.628646 0.000000 10 C 1.317482 1.358406 5.731790 9.912010 0.000000 11 C 2.200813 1.319075 5.662738 11.307483 2.087383 12 C 2.438697 3.602767 3.364983 10.019733 3.476148 13 C 3.302522 4.417266 2.968444 10.002869 4.296648 14 C 4.614009 5.899759 2.476768 10.046210 5.732260 15 C 5.742550 6.936196 3.180512 10.374187 6.786767 16 C 4.724147 6.439213 1.300446 8.885828 5.993806 17 C 6.059950 8.063289 2.302774 7.749631 7.372303 18 C 5.255864 7.376209 1.381629 6.857402 6.558262 19 C 8.219303 10.361631 6.488546 1.157307 9.072235 20 C 5.629175 7.863298 2.467350 5.383864 6.848520 21 C 6.532325 8.778760 3.729626 4.825813 7.706472 22 C 7.247140 9.492285 4.874525 3.504986 8.312801 23 C 7.167541 9.375417 5.086738 2.591423 8.141149 24 C 6.351910 8.521068 4.254071 3.506078 7.329372 25 C 5.530266 7.726184 2.875809 4.827494 6.642106 26 C 4.028871 4.377142 4.428331 11.341604 4.662723 27 C 4.402947 4.488208 5.190655 11.520692 4.788648 28 C 5.485112 5.063737 6.536616 12.836569 5.635115 29 C 6.175016 5.519157 7.206670 13.918825 6.306733 30 C 5.915132 5.425229 6.682980 13.780666 6.211357 31 C 4.909161 4.872572 5.357297 12.556627 5.437294 32 H 2.098147 2.150839 6.352839 9.612610 1.081002 33 H 3.229710 2.145552 6.158317 12.254521 3.146471 34 H 3.240306 5.024788 1.926595 8.153873 4.379523 35 H 5.091814 6.134253 3.316795 10.937736 6.148438 36 H 6.934111 8.957799 3.345121 7.701203 8.231005 37 H 6.902287 9.100734 4.065608 5.629548 8.100310 38 H 8.074650 10.298559 5.830890 3.486543 9.107561 39 H 6.608546 8.667077 4.894241 3.488624 7.466302 40 H 5.125059 7.217542 2.531488 5.640639 6.215356 41 H 4.196908 4.556758 4.942410 10.723183 4.594463 42 H 7.120786 6.243590 8.279356 14.921387 7.130473 43 H 6.708248 6.092730 7.438248 14.686556 6.977166 44 H 3.264810 3.956936 4.075654 10.947821 4.120875 45 H 2.523664 4.182062 2.755798 9.192162 3.748620 46 H 5.638674 6.963320 3.005636 9.656834 6.667022 47 H 6.640030 7.924728 3.473624 10.551785 7.745996 48 H 6.091825 6.952050 4.187227 11.338739 6.995358 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388746 1.551766 0.000000 14 C 4.799168 2.544827 1.563288 0.000000 15 C 5.896298 3.918941 2.562301 1.535140 0.000000 16 C 5.461459 2.976644 2.526550 1.506890 2.481695 17 C 7.237805 4.808605 4.825699 3.916773 4.665471 18 C 6.683511 4.390949 4.276058 3.673052 4.351090 19 C 10.353827 8.949673 8.925093 8.920528 9.277417 20 C 7.387559 5.362561 5.286357 4.937421 5.489174 21 C 8.365394 6.396207 6.523605 6.143405 6.775205 22 C 9.237273 7.470454 7.587998 7.340623 7.892477 23 C 9.237491 7.659397 7.622372 7.539134 7.942380 24 C 8.361435 6.822412 6.598013 6.600057 6.885347 25 C 7.393912 5.630932 5.346553 5.240354 5.574648 26 C 3.312223 2.515427 1.525466 2.537260 2.998427 27 C 3.733256 3.583271 2.536153 3.621078 3.663090 28 C 4.392393 4.718428 3.805988 4.763871 4.652943 29 C 4.696453 5.075807 4.348175 5.118547 5.093230 30 C 4.363288 4.385908 3.844228 4.417127 4.635802 31 C 3.673393 3.103697 2.557322 3.122596 3.616083 32 H 3.130963 4.462805 5.222099 6.635882 7.636972 33 H 1.080384 2.861608 3.594199 4.875562 5.920573 34 H 4.389728 2.661085 1.930698 2.485959 3.081535 35 H 4.913526 2.739263 2.163947 1.091797 2.153539 36 H 8.161007 5.769715 5.885194 4.952579 5.662058 37 H 8.606977 6.548204 6.812028 6.305742 7.047741 38 H 10.069886 8.328726 8.547216 8.269706 8.869792 39 H 8.610355 7.278908 6.939985 7.076440 7.228364 40 H 6.852182 5.148957 4.634705 4.618804 4.803914 41 H 4.024893 3.829153 2.732850 3.865116 3.816757 42 H 5.526584 6.122712 5.430973 6.168525 6.056249 43 H 5.006292 5.062273 4.689680 5.088588 5.346711 44 H 2.723270 1.089737 2.184718 2.814947 4.226695 45 H 3.298487 1.089316 2.176825 2.736657 4.182303 46 H 6.074393 4.221428 2.782924 2.168993 1.091234 47 H 6.848070 4.711416 3.512070 2.171571 1.091891 48 H 5.883463 4.244814 2.833996 2.176265 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737886 6.605858 5.700100 0.000000 20 C 3.598250 2.533253 1.473622 4.226558 0.000000 21 C 4.717777 3.027357 2.501027 3.716682 1.399020 22 C 5.973186 4.402407 3.771831 2.452056 2.418970 23 C 6.320249 5.196659 4.265993 1.434116 2.792442 24 C 5.542008 4.933575 3.763130 2.452426 2.418817 25 C 4.160549 3.753889 2.487070 3.717791 1.398217 26 C 3.869707 6.254539 5.763083 10.292240 6.769297 27 C 4.877807 7.244398 6.563980 10.535793 7.381052 28 C 6.127380 8.531596 7.912614 11.871855 8.758441 29 C 6.575978 8.989103 8.555118 12.914873 9.551438 30 C 5.869772 8.217950 7.963213 12.726336 9.094279 31 C 4.530909 6.860401 6.611949 11.482053 7.765373 32 H 6.779011 7.973413 7.071333 8.867023 7.150528 33 H 5.740629 7.649333 7.230131 11.270931 8.083620 34 H 2.445982 4.195741 3.181161 7.097617 3.785461 35 H 2.120254 4.266508 4.331821 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597067 2.932592 37 H 4.820590 2.742196 2.723911 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672501 3.401540 39 H 6.184048 5.870719 4.631896 2.673261 3.401412 40 H 3.783506 4.021956 2.686501 4.590663 2.147846 41 H 4.900501 7.147473 6.293484 9.781194 6.924272 42 H 7.639222 10.054421 9.630718 13.933070 10.621335 43 H 6.510198 8.773467 8.659124 13.614191 9.865130 44 H 3.389468 5.162114 5.012128 9.861834 6.124749 45 H 2.567876 3.954226 3.546388 8.108540 4.479413 46 H 2.769441 4.792791 4.198922 8.597027 5.102458 47 H 2.685320 4.465130 4.391711 9.445800 5.586973 48 H 3.436884 5.699004 5.407383 10.257679 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398156 0.000000 24 C 2.783901 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073293 9.029016 7.928272 6.721074 27 C 8.705560 9.613118 9.370700 8.156629 7.073597 28 C 10.085676 10.994657 10.729917 9.494991 8.434885 29 C 10.841092 11.849035 11.710625 10.531144 9.390525 30 C 10.317581 11.424335 11.447895 10.363328 9.135157 31 C 8.963800 10.093226 10.176068 9.142624 7.883908 32 H 7.917780 8.355885 8.079598 7.322172 6.826785 33 H 9.088048 10.045312 10.103859 9.211468 8.163347 34 H 5.109462 5.999504 5.842555 4.729571 3.542743 35 H 6.797261 8.065743 8.394296 7.543092 6.170716 36 H 2.929109 4.246171 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867660 3.403144 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267702 9.061017 8.686975 7.420027 6.437887 42 H 11.917876 12.915118 12.748397 11.548528 10.429311 43 H 11.041040 12.199884 12.307101 11.269286 10.008640 44 H 7.079165 8.231567 8.542505 7.773704 6.544848 45 H 5.410666 6.504537 6.799907 6.087542 4.905417 46 H 6.455613 7.444932 7.325027 6.171665 4.940268 47 H 6.781526 7.939861 8.095278 7.133379 5.819709 48 H 7.837380 8.942259 8.944792 7.837650 6.554610 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402456 1.383691 0.000000 29 C 2.822794 2.427084 1.382969 0.000000 30 C 2.441702 2.784399 2.377622 1.389073 0.000000 31 C 1.392692 2.374753 2.713766 2.389342 1.382128 32 H 5.632421 5.621110 6.441381 7.202582 7.212373 33 H 3.159435 3.675152 4.079845 4.074793 3.605326 34 H 3.200656 3.616972 4.999446 5.880503 5.636458 35 H 2.761888 4.036647 4.988406 5.045184 4.093219 36 H 7.308955 8.319970 9.601897 10.029276 9.214224 37 H 8.332934 9.145095 10.510858 11.152275 10.504640 38 H 10.048680 10.634199 12.017451 12.841767 12.370595 39 H 8.152599 8.197130 9.483153 10.611972 10.585463 40 H 5.907116 6.143095 7.482439 8.487862 8.324937 41 H 2.145581 1.081270 2.144046 3.400220 3.865545 42 H 3.905639 3.401309 2.143812 1.083107 2.163241 43 H 3.407172 3.867126 3.375727 2.163587 1.083339 44 H 2.737680 3.984996 4.916943 4.971734 4.037018 45 H 3.460848 4.488796 5.708104 6.128457 5.422335 46 H 3.319676 3.649369 4.728946 5.435016 5.218844 47 H 4.008403 4.724707 5.634920 5.958562 5.406879 48 H 2.672290 3.194731 3.928171 4.238167 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475096 0.000000 33 H 3.110152 4.160919 0.000000 34 H 4.435051 5.010028 4.969400 0.000000 35 H 2.826923 7.126639 4.785343 3.487391 0.000000 36 H 7.859414 8.783192 8.577328 5.236165 5.210874 37 H 9.129099 8.378810 9.263260 5.637367 6.806627 38 H 11.024133 9.108321 10.881037 7.021758 8.932123 39 H 9.440391 7.369306 9.486323 5.014748 8.081935 40 H 7.132120 6.466961 7.583443 2.759743 5.632362 41 H 3.363347 5.283820 4.234979 3.181691 4.520639 42 H 3.383819 7.982184 4.839174 6.933181 6.051486 43 H 2.132395 7.998750 4.107288 6.554533 4.561638 44 H 2.797577 5.158140 2.682901 3.643484 2.564164 45 H 4.097903 4.599061 3.786458 2.557948 3.027849 46 H 4.243012 7.410233 6.252584 2.657526 3.060027 47 H 4.430191 8.593106 6.840824 3.887150 2.515057 48 H 3.071203 7.888874 5.748350 3.758118 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708744 2.456376 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470610 0.000000 41 H 8.223424 8.818529 10.104436 7.357868 5.461434 42 H 11.090576 12.234555 13.913018 11.588424 9.506432 43 H 9.720770 11.144206 13.114233 11.544334 9.240892 44 H 6.057788 7.089682 9.035815 8.288344 6.108124 45 H 4.862710 5.513380 7.320680 6.657520 4.598236 46 H 5.800492 6.886154 8.469119 6.398726 4.061180 47 H 5.352228 6.962531 8.868281 7.552899 5.162285 48 H 6.692213 8.111070 9.929682 8.105298 5.719408 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948377 2.524696 0.000000 44 H 4.475606 5.970751 4.510904 0.000000 45 H 4.571648 7.186171 6.067951 1.770420 0.000000 46 H 3.490858 6.388990 6.052366 4.763442 4.409802 47 H 4.893707 6.871959 5.985336 4.911925 4.828100 48 H 3.557454 5.133459 4.547533 4.419066 4.744125 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300809 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4719281197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000008 -0.000010 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000000448 -0.000000231 2 9 -0.000000271 0.000001173 0.000000565 3 9 -0.000000901 0.000000728 0.000000631 4 8 -0.000000581 0.000000932 -0.000000799 5 7 0.000001484 -0.000001760 0.000000851 6 7 -0.000000864 0.000000258 0.000000114 7 7 0.000000349 -0.000000010 0.000001502 8 7 0.000000840 -0.000000428 0.000000426 9 7 -0.000000051 -0.000002135 -0.000000437 10 6 0.000001611 -0.000000627 -0.000000458 11 6 0.000001222 0.000000863 -0.000000172 12 6 0.000000125 0.000001686 0.000000880 13 6 0.000000788 -0.000001245 0.000000350 14 6 -0.000000668 0.000000449 -0.000000324 15 6 -0.000000236 0.000000006 -0.000000567 16 6 -0.000001257 0.000001139 0.000000015 17 6 0.000000402 -0.000000062 0.000000109 18 6 -0.000000441 0.000000003 -0.000000555 19 6 -0.000001130 -0.000000992 -0.000001553 20 6 -0.000000116 -0.000000578 -0.000000601 21 6 -0.000000087 -0.000000761 0.000000171 22 6 -0.000000579 -0.000000867 -0.000000188 23 6 -0.000000010 -0.000001381 -0.000000827 24 6 0.000000013 -0.000001296 -0.000000408 25 6 -0.000000706 -0.000000479 -0.000000456 26 6 0.000000447 0.000000394 0.000000224 27 6 -0.000000874 0.000000719 0.000000693 28 6 0.000001312 0.000000460 -0.000001244 29 6 -0.000000218 0.000000722 0.000001105 30 6 -0.000000273 0.000001210 0.000000538 31 6 0.000000859 0.000000698 -0.000000201 32 1 0.000000603 -0.000001028 0.000000446 33 1 0.000000586 -0.000000106 0.000000717 34 1 -0.000000231 -0.000000052 0.000000103 35 1 0.000000218 0.000000449 0.000000495 36 1 -0.000000254 0.000000064 -0.000000209 37 1 -0.000000046 -0.000000580 -0.000000329 38 1 -0.000000168 -0.000001187 -0.000000609 39 1 -0.000000629 -0.000001060 -0.000000780 40 1 -0.000000432 -0.000000566 -0.000000480 41 1 0.000000025 -0.000000020 0.000000075 42 1 0.000000193 0.000001082 0.000000246 43 1 0.000000470 0.000001236 0.000000527 44 1 0.000000716 0.000000186 0.000000866 45 1 0.000000344 -0.000000194 0.000000137 46 1 -0.000000629 0.000000519 -0.000000286 47 1 -0.000000518 0.000000962 -0.000000182 48 1 -0.000000496 0.000001025 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001128 RMS 0.000000248 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.83D-10 DEPred=-2.92D-10 R= 9.70D-01 Trust test= 9.70D-01 RLast= 9.75D-05 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00290 0.00350 0.00365 0.00801 Eigenvalues --- 0.00964 0.01117 0.01298 0.01507 0.01640 Eigenvalues --- 0.01813 0.01883 0.02034 0.02115 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02236 0.02237 0.02244 0.02256 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02312 0.02331 Eigenvalues --- 0.02445 0.02507 0.02533 0.03200 0.04372 Eigenvalues --- 0.04641 0.04916 0.05137 0.05400 0.05536 Eigenvalues --- 0.05611 0.05960 0.06567 0.06703 0.06935 Eigenvalues --- 0.07442 0.08472 0.08509 0.09534 0.12592 Eigenvalues --- 0.15310 0.15658 0.15944 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16036 0.16051 0.16250 0.16906 0.17302 Eigenvalues --- 0.18832 0.19346 0.20596 0.22019 0.22108 Eigenvalues --- 0.22299 0.22977 0.23274 0.23412 0.23678 Eigenvalues --- 0.24030 0.24276 0.24629 0.24868 0.24995 Eigenvalues --- 0.24999 0.25126 0.25625 0.25853 0.26188 Eigenvalues --- 0.27317 0.28983 0.29622 0.30127 0.30320 Eigenvalues --- 0.31309 0.32908 0.33903 0.34548 0.34697 Eigenvalues --- 0.34708 0.34866 0.34951 0.35048 0.35469 Eigenvalues --- 0.35532 0.35564 0.35581 0.35596 0.35638 Eigenvalues --- 0.35753 0.35928 0.36054 0.36225 0.36366 Eigenvalues --- 0.38177 0.40357 0.40559 0.42321 0.42782 Eigenvalues --- 0.43261 0.43626 0.46023 0.46137 0.46819 Eigenvalues --- 0.46984 0.47167 0.47261 0.47479 0.47684 Eigenvalues --- 0.48229 0.48600 0.49656 0.51239 0.52534 Eigenvalues --- 0.52662 0.53300 0.53987 0.55935 0.60157 Eigenvalues --- 0.65136 0.66635 1.30496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.83317370D-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= 2.38898683D-03 Quartic linear search produced a step of -0.03706. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 -0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 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-0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 -0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 -0.00000 0.00000 0.00000 2.61480 R46 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.751879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977359 7.926622 6.672208 2 9 0 -1.993580 10.817235 2.821822 3 9 0 2.363550 9.382182 -0.058454 4 8 0 1.085034 8.419804 4.465507 5 7 0 1.126379 11.195101 5.090716 6 7 0 2.138364 10.916556 5.943551 7 7 0 2.709296 12.614149 4.570773 8 7 0 -0.491441 7.381724 6.489787 9 7 0 3.767679 4.254593 11.992258 10 6 0 3.059546 11.790721 5.592809 11 6 0 1.488241 12.206443 4.283097 12 6 0 -0.102297 10.427915 5.114148 13 6 0 -0.055353 9.191514 4.177616 14 6 0 -1.350355 8.337798 4.372579 15 6 0 -1.366082 7.115838 3.443481 16 6 0 -1.476983 7.878978 5.802323 17 6 0 -2.193302 7.229920 8.033611 18 6 0 -0.873912 7.013873 7.765443 19 6 0 2.984728 4.723033 11.280281 20 6 0 0.121513 6.431385 8.682720 21 6 0 -0.114396 6.372633 10.060456 22 6 0 0.817955 5.811160 10.914693 23 6 0 2.013818 5.303001 10.398430 24 6 0 2.264740 5.363683 9.025158 25 6 0 1.323227 5.924328 8.178947 26 6 0 0.067499 9.650294 2.727969 27 6 0 1.176742 9.297968 1.963418 28 6 0 1.279861 9.738287 0.655715 29 6 0 0.315437 10.527897 0.056546 30 6 0 -0.796425 10.886752 0.807886 31 6 0 -0.896779 10.445710 2.113906 32 1 0 4.015550 11.841487 6.094848 33 1 0 0.838725 12.610032 3.519897 34 1 0 0.919199 7.979476 5.321647 35 1 0 -2.207796 8.972040 4.139013 36 1 0 -2.743515 7.004456 8.934304 37 1 0 -1.027611 6.783558 10.475244 38 1 0 0.628509 5.771646 11.980928 39 1 0 3.192402 4.969846 8.626552 40 1 0 1.512488 5.966255 7.113617 41 1 0 1.953126 8.682000 2.395804 42 1 0 0.435100 10.851216 -0.970229 43 1 0 -1.586105 11.502898 0.395100 44 1 0 -0.929114 11.081864 4.838013 45 1 0 -0.242579 10.104494 6.144842 46 1 0 -0.482440 6.499393 3.616585 47 1 0 -2.255712 6.510049 3.627339 48 1 0 -1.374932 7.425201 2.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914157 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234057 4.798645 0.000000 5 N 5.479484 3.876184 5.597430 2.845148 0.000000 6 N 5.970031 5.179577 6.199119 3.086727 1.352416 7 N 7.663354 5.329614 5.656403 4.499093 2.188530 8 N 2.551467 5.245296 7.418374 2.767778 4.372252 9 N 9.342497 12.663225 13.171310 9.010968 10.137968 10 C 7.248488 5.844667 6.182414 4.066028 2.084225 11 C 6.630710 4.023469 5.252779 3.812412 1.343877 12 C 4.117038 2.997213 5.824927 2.421363 1.448712 13 C 4.044881 2.870169 4.881776 1.406733 2.498920 14 C 2.846841 2.994360 5.875192 2.438541 3.848911 15 C 3.698414 3.805332 5.595536 2.958519 5.056296 16 C 1.734964 4.217062 7.166451 2.939983 4.275576 17 C 1.718592 6.330203 9.533030 4.989457 5.950091 18 C 2.540229 6.337082 8.792237 4.087015 5.351448 19 C 8.188027 11.552851 12.274382 7.982236 9.146138 20 C 3.985085 7.619674 9.494318 4.760995 6.050227 21 C 4.700177 8.699634 10.843890 6.077252 7.035200 22 C 6.072748 9.922706 11.642639 6.961923 7.937296 23 C 6.758696 10.191713 11.229803 6.765847 7.979739 24 C 6.291632 9.292788 9.933284 5.614446 7.126090 25 C 4.977397 7.977502 8.994099 4.480377 6.112036 26 C 5.272498 2.370360 3.620481 2.359771 3.015001 27 C 6.427274 3.618836 2.345969 2.653305 3.658093 28 C 7.589746 4.070818 1.345820 4.036194 4.670663 29 C 7.834292 3.614142 2.349607 4.947249 5.142534 30 C 6.921642 2.343918 3.605512 4.796239 4.704772 31 C 5.608275 1.357258 4.059555 3.682649 3.676432 32 H 8.034942 6.918919 6.829379 4.790678 3.126245 33 H 6.814242 3.423942 5.054573 4.302657 2.133599 34 H 4.124315 4.773498 5.744495 0.976916 3.230557 35 H 2.846437 2.277197 6.219659 3.354742 4.118793 36 H 2.454007 7.243074 10.611569 6.052367 6.878282 37 H 4.423934 8.705085 11.367129 6.577044 7.286599 38 H 6.769690 10.780656 12.688304 7.981398 8.782754 39 H 7.115331 9.735566 9.776760 5.801509 7.451469 40 H 4.919005 7.365054 7.989460 3.635259 5.619791 41 H 6.570229 4.507461 2.584974 2.259645 3.776472 42 H 8.865945 4.503254 2.590040 5.990109 6.109925 43 H 7.357134 2.554437 4.505877 5.762696 5.431493 44 H 4.185108 2.295244 6.140517 3.358886 2.074061 45 H 3.535571 3.823149 6.767165 2.724133 2.043196 46 H 4.195049 4.643161 5.469557 2.620233 5.177937 47 H 3.434921 4.389695 6.570526 3.938309 5.960682 48 H 4.593051 3.474052 4.882167 3.364396 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439514 6.426944 0.000000 9 N 9.144576 11.228570 7.628645 0.000000 10 C 1.317482 1.358406 5.731782 9.911993 0.000000 11 C 2.200813 1.319075 5.662733 11.307472 2.087383 12 C 2.438696 3.602767 3.364981 10.019731 3.476148 13 C 3.302528 4.417272 2.968442 10.002868 4.296654 14 C 4.614012 5.899765 2.476768 10.046210 5.732265 15 C 5.742556 6.936204 3.180514 10.374190 6.786775 16 C 4.724146 6.439215 1.300447 8.885828 5.993806 17 C 6.059948 8.063290 2.302774 7.749628 7.372301 18 C 5.255857 7.376204 1.381629 6.857401 6.558254 19 C 8.219291 10.361615 6.488545 1.157307 9.072218 20 C 5.629165 7.863289 2.467350 5.383863 6.848509 21 C 6.532310 8.778746 3.729625 4.825812 7.706455 22 C 7.247124 9.492268 4.874524 3.504984 8.312781 23 C 7.167529 9.375402 5.086738 2.591423 8.141133 24 C 6.351904 8.521059 4.254072 3.506078 7.329362 25 C 5.530262 7.726178 2.875810 4.827494 6.642099 26 C 4.028880 4.377152 4.428329 11.341603 4.662734 27 C 4.402954 4.488216 5.190649 11.520686 4.788658 28 C 5.485121 5.063749 6.536612 12.836562 5.635127 29 C 6.175026 5.519172 7.206667 13.918819 6.306748 30 C 5.915144 5.425247 6.682981 13.780665 6.211373 31 C 4.909172 4.872587 5.357299 12.556629 5.437309 32 H 2.098146 2.150839 6.352829 9.612587 1.081002 33 H 3.229709 2.145553 6.158311 12.254510 3.146471 34 H 3.240303 5.024784 1.926594 8.153873 4.379520 35 H 5.091817 6.134262 3.316793 10.937735 6.148444 36 H 6.934110 8.957802 3.345121 7.701200 8.231004 37 H 6.902268 9.100716 4.065605 5.629547 8.100289 38 H 8.074632 10.298539 5.830889 3.486541 9.107539 39 H 6.608544 8.667070 4.894243 3.488625 7.466296 40 H 5.125062 7.217541 2.531491 5.640639 6.215356 41 H 4.196911 4.556762 4.942400 10.723173 4.594470 42 H 7.120796 6.243606 8.279354 14.921380 7.130488 43 H 6.708261 6.092750 7.438251 14.686558 6.977184 44 H 3.264806 3.956936 4.075653 10.947817 4.120874 45 H 2.523658 4.182060 2.755793 9.192159 3.748617 46 H 5.638680 6.963325 3.005640 9.656838 6.667029 47 H 6.640034 7.924735 3.473626 10.551786 7.746001 48 H 6.091833 6.952061 4.187229 11.338743 6.995369 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551768 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976646 2.526550 1.506890 2.481697 17 C 7.237811 4.808611 4.825700 3.916773 4.665469 18 C 6.683509 4.390949 4.276057 3.673051 4.351090 19 C 10.353815 8.949669 8.925091 8.920528 9.277419 20 C 7.387553 5.362560 5.286356 4.937421 5.489175 21 C 8.365385 6.396203 6.523601 6.143404 6.775207 22 C 9.237262 7.470449 7.587995 7.340622 7.892479 23 C 9.237481 7.659394 7.622370 7.539134 7.942382 24 C 8.361428 6.822412 6.598014 6.600059 6.885350 25 C 7.393907 5.630933 5.346554 5.240355 5.574650 26 C 3.312225 2.515428 1.525467 2.537262 2.998429 27 C 3.733253 3.583270 2.536151 3.621077 3.663090 28 C 4.392393 4.718429 3.805988 4.763872 4.652944 29 C 4.696458 5.075809 4.348175 5.118548 5.093229 30 C 4.363299 4.385914 3.844230 4.417130 4.635802 31 C 3.673403 3.103703 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222106 6.635887 7.636981 33 H 1.080384 2.861607 3.594195 4.875563 5.920572 34 H 4.389720 2.661083 1.930697 2.485961 3.081540 35 H 4.913534 2.739267 2.163948 1.091797 2.153540 36 H 8.161015 5.769722 5.885195 4.952578 5.662055 37 H 8.606967 6.548197 6.812022 6.305739 7.047741 38 H 10.069874 8.328720 8.547212 8.269705 8.869794 39 H 8.610349 7.278910 6.939987 7.076442 7.228366 40 H 6.852181 5.148962 4.634708 4.618807 4.803916 41 H 4.024884 3.829148 2.732845 3.865113 3.816756 42 H 5.526589 6.122714 5.430973 6.168527 6.056248 43 H 5.006306 5.062281 4.689683 5.088592 5.346712 44 H 2.723273 1.089737 2.184721 2.814954 4.226703 45 H 3.298488 1.089316 2.176824 2.736658 4.182305 46 H 6.074392 4.221432 2.782925 2.168994 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244818 2.833998 2.176264 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605856 5.700099 0.000000 20 C 3.598250 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402406 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542010 4.933573 3.763130 2.452426 2.418817 25 C 4.160550 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254540 5.763082 10.292238 6.769296 27 C 4.877805 7.244395 6.563975 10.535785 7.381045 28 C 6.127380 8.531595 7.912610 11.871846 8.758435 29 C 6.575979 8.989104 8.555116 12.914867 9.551435 30 C 5.869775 8.217955 7.963215 12.726335 9.094280 31 C 4.530913 6.860408 6.611952 11.482054 7.765376 32 H 6.779009 7.973406 7.071322 8.867000 7.150512 33 H 5.740630 7.649340 7.230130 11.270920 8.083614 34 H 2.445984 4.195742 3.181160 7.097616 3.785460 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597065 2.932591 37 H 4.820588 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672501 3.401540 39 H 6.184050 5.870717 4.631896 2.673261 3.401412 40 H 3.783509 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147466 6.293474 9.781183 6.924261 42 H 7.639223 10.054423 9.630716 13.933062 10.621332 43 H 6.510204 8.773476 8.659129 13.614193 9.865133 44 H 3.389473 5.162121 5.012129 9.861830 6.124749 45 H 2.567877 3.954231 3.546388 8.108536 4.479411 46 H 2.769444 4.792790 4.198924 8.597031 5.102461 47 H 2.685320 4.465125 4.391710 9.445801 5.586973 48 H 3.436884 5.699001 5.407383 10.257681 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033773 9.073290 9.029014 7.928272 6.721075 27 C 8.705552 9.613110 9.370693 8.156624 7.073592 28 C 10.085669 10.994649 10.729909 9.494984 8.434879 29 C 10.841088 11.849030 11.710620 10.531140 9.390522 30 C 10.317581 11.424334 11.447894 10.363329 9.135159 31 C 8.963802 10.093227 10.176069 9.142627 7.883911 32 H 7.917756 8.355859 8.079576 7.322159 6.826775 33 H 9.088041 10.045303 10.103849 9.211460 8.163341 34 H 5.109459 5.999502 5.842555 4.729573 3.542745 35 H 6.797258 8.065741 8.394294 7.543092 6.170717 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061005 8.686964 7.420018 6.437878 42 H 11.917872 12.915112 12.748390 11.548523 10.429306 43 H 11.041044 12.199886 12.307103 11.269289 10.008643 44 H 7.079161 8.231562 8.542502 7.773705 6.544850 45 H 5.410661 6.504532 6.799903 6.087542 4.905418 46 H 6.455617 7.444936 7.325031 6.171669 4.940272 47 H 6.781527 7.939862 8.095278 7.133379 5.819709 48 H 7.837381 8.942261 8.944794 7.837653 6.554613 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632435 5.621125 6.441399 7.202600 7.212392 33 H 3.159429 3.675140 4.079836 4.074790 3.605331 34 H 3.200654 3.616967 4.999441 5.880498 5.636457 35 H 2.761891 4.036650 4.988411 5.045189 4.093226 36 H 7.308957 8.319968 9.601897 10.029278 9.214231 37 H 8.332929 9.145086 10.510851 11.152269 10.504639 38 H 10.048676 10.634191 12.017443 12.841761 12.370595 39 H 8.152600 8.197126 9.483147 10.611968 10.585464 40 H 5.907118 6.143092 7.482435 8.487860 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905639 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984999 4.916949 4.971742 4.037029 45 H 3.460848 4.488793 5.708103 6.128458 5.422340 46 H 3.319675 3.649365 4.728941 5.435010 5.218840 47 H 4.008406 4.724708 5.634922 5.958563 5.406881 48 H 2.672292 3.194736 3.928175 4.238167 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475112 0.000000 33 H 3.110156 4.160920 0.000000 34 H 4.435052 5.010026 4.969389 0.000000 35 H 2.826929 7.126644 4.785350 3.487392 0.000000 36 H 7.859421 8.783185 8.577338 5.236166 5.210873 37 H 9.129099 8.378782 9.263253 5.637362 6.806622 38 H 11.024133 9.108290 10.881027 7.021755 8.932120 39 H 9.440394 7.369298 9.486314 5.014751 8.081936 40 H 7.132125 6.466960 7.583440 2.759748 5.632364 41 H 3.363346 5.283832 4.234963 3.181681 4.520638 42 H 3.383818 7.982204 4.839172 6.933177 6.051492 43 H 2.132395 7.998770 4.107298 6.554534 4.561647 44 H 2.797588 5.158136 2.682906 3.643483 2.564173 45 H 4.097908 4.599055 3.786459 2.557944 3.027850 46 H 4.243011 7.410241 6.252578 2.657531 3.060027 47 H 4.430193 8.593112 6.840825 3.887153 2.515057 48 H 3.071202 7.888888 5.748349 3.758123 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708745 2.456376 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223416 8.818515 10.104423 7.357860 5.461427 42 H 11.090579 12.234550 13.913012 11.588418 9.506428 43 H 9.720781 11.144208 13.114235 11.544336 9.240896 44 H 6.057797 7.089675 9.035808 8.288346 6.108129 45 H 4.862717 5.513372 7.320674 6.657521 4.598240 46 H 5.800490 6.886157 8.469124 6.398730 4.061183 47 H 5.352221 6.962531 8.868282 7.552900 5.162284 48 H 6.692208 8.111069 9.929684 8.105302 5.719411 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524696 0.000000 44 H 4.475605 5.970759 4.510918 0.000000 45 H 4.571640 7.186173 6.067959 1.770419 0.000000 46 H 3.490854 6.388983 6.052363 4.763448 4.409803 47 H 4.893707 6.871960 5.985339 4.911933 4.828101 48 H 3.557459 5.133459 4.547530 4.419073 4.744126 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714973784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000010 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3602 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2836 1732. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000549 -0.000000049 2 9 0.000000348 0.000000910 0.000000687 3 9 -0.000000322 0.000000576 0.000000176 4 8 -0.000000211 0.000000060 -0.000000170 5 7 0.000001132 -0.000000616 0.000000403 6 7 0.000000029 -0.000000235 0.000000198 7 7 0.000000761 -0.000000416 0.000000671 8 7 0.000000004 -0.000000173 0.000000189 9 7 -0.000000394 -0.000001854 -0.000000840 10 6 0.000000894 -0.000000563 0.000000269 11 6 0.000000653 0.000000520 0.000000629 12 6 0.000000052 0.000000388 0.000000499 13 6 0.000000291 -0.000000103 0.000000004 14 6 -0.000000279 0.000000502 -0.000000050 15 6 -0.000000234 0.000000628 -0.000000229 16 6 -0.000000346 0.000000529 -0.000000135 17 6 0.000000038 -0.000000055 -0.000000064 18 6 -0.000000203 -0.000000077 -0.000000247 19 6 -0.000000488 -0.000001503 -0.000000803 20 6 -0.000000121 -0.000000544 -0.000000411 21 6 -0.000000159 -0.000000725 -0.000000271 22 6 -0.000000326 -0.000001010 -0.000000401 23 6 -0.000000331 -0.000001190 -0.000000814 24 6 -0.000000216 -0.000001114 -0.000000492 25 6 -0.000000654 -0.000000506 -0.000000487 26 6 -0.000000128 0.000000503 0.000000242 27 6 -0.000000202 0.000000537 0.000000189 28 6 0.000000360 0.000000576 -0.000000172 29 6 0.000000029 0.000000857 0.000000480 30 6 0.000000096 0.000001081 0.000000518 31 6 0.000000297 0.000000736 0.000000390 32 1 0.000000708 -0.000000901 0.000000349 33 1 0.000000652 0.000000098 0.000000662 34 1 -0.000000183 -0.000000037 -0.000000031 35 1 0.000000047 0.000000773 0.000000212 36 1 -0.000000145 0.000000078 -0.000000144 37 1 -0.000000050 -0.000000606 -0.000000268 38 1 -0.000000150 -0.000001201 -0.000000506 39 1 -0.000000570 -0.000001083 -0.000000753 40 1 -0.000000429 -0.000000519 -0.000000485 41 1 -0.000000112 0.000000150 -0.000000105 42 1 0.000000106 0.000001088 0.000000345 43 1 0.000000387 0.000001244 0.000000574 44 1 0.000000466 0.000000401 0.000000469 45 1 0.000000396 -0.000000032 0.000000262 46 1 -0.000000565 0.000000464 -0.000000293 47 1 -0.000000565 0.000000867 -0.000000177 48 1 -0.000000432 0.000000947 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000549 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 0.000000088 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -8.50D-11 DEPred=-3.75D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 4.75D-05 DXMaxT set to 9.50D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00274 0.00318 0.00353 0.00804 Eigenvalues --- 0.00963 0.01117 0.01293 0.01448 0.01647 Eigenvalues --- 0.01812 0.01883 0.02042 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02238 0.02244 0.02257 0.02264 Eigenvalues --- 0.02276 0.02295 0.02301 0.02325 0.02333 Eigenvalues --- 0.02452 0.02504 0.02535 0.03200 0.04381 Eigenvalues --- 0.04623 0.04916 0.05145 0.05435 0.05547 Eigenvalues --- 0.05616 0.05966 0.06538 0.06706 0.06945 Eigenvalues --- 0.07415 0.08473 0.08514 0.09555 0.12596 Eigenvalues --- 0.15541 0.15607 0.15887 0.15949 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16038 0.16061 0.16226 0.16915 0.17323 Eigenvalues --- 0.18885 0.19309 0.20857 0.21943 0.22039 Eigenvalues --- 0.22298 0.22962 0.23287 0.23355 0.23690 Eigenvalues --- 0.24049 0.24295 0.24590 0.24838 0.24996 Eigenvalues --- 0.24999 0.25162 0.25674 0.25858 0.26198 Eigenvalues --- 0.27253 0.29048 0.29626 0.30222 0.30686 Eigenvalues --- 0.31728 0.32924 0.33917 0.34573 0.34689 Eigenvalues --- 0.34718 0.34874 0.34973 0.35061 0.35475 Eigenvalues --- 0.35533 0.35568 0.35587 0.35607 0.35636 Eigenvalues --- 0.35773 0.35945 0.36042 0.36234 0.36373 Eigenvalues --- 0.38326 0.40413 0.40598 0.42335 0.42744 Eigenvalues --- 0.43194 0.43545 0.45754 0.46091 0.46736 Eigenvalues --- 0.46997 0.47215 0.47262 0.47516 0.47785 Eigenvalues --- 0.48250 0.48625 0.49945 0.51030 0.52550 Eigenvalues --- 0.52587 0.53187 0.53995 0.55783 0.59979 Eigenvalues --- 0.64739 0.66708 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.80864547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29710394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 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3.14135 D85 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 0.00000 0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 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-0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.538054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926598 6.672198 2 9 0 -1.993568 10.817253 2.821842 3 9 0 2.363527 9.382169 -0.058473 4 8 0 1.085032 8.419784 4.465494 5 7 0 1.126403 11.195085 5.090708 6 7 0 2.138406 10.916519 5.943514 7 7 0 2.709310 12.614146 4.570766 8 7 0 -0.491441 7.381728 6.489790 9 7 0 3.767680 4.254636 11.992285 10 6 0 3.059581 11.790692 5.592774 11 6 0 1.488246 12.206451 4.283109 12 6 0 -0.102276 10.427904 5.114151 13 6 0 -0.055348 9.191506 4.177613 14 6 0 -1.350358 8.337802 4.372580 15 6 0 -1.366101 7.115846 3.443476 16 6 0 -1.476984 7.878977 5.802323 17 6 0 -2.193311 7.229894 8.033601 18 6 0 -0.873917 7.013865 7.765442 19 6 0 2.984728 4.723066 11.280303 20 6 0 0.121509 6.431384 8.682724 21 6 0 -0.114430 6.372582 10.060452 22 6 0 0.817921 5.811118 10.914695 23 6 0 2.013817 5.303021 10.398446 24 6 0 2.264769 5.363754 9.025182 25 6 0 1.323254 5.924388 8.178965 26 6 0 0.067498 9.650290 2.727967 27 6 0 1.176732 9.297957 1.963407 28 6 0 1.279847 9.738281 0.655705 29 6 0 0.315426 10.527903 0.056547 30 6 0 -0.796427 10.886766 0.807896 31 6 0 -0.896776 10.445720 2.113915 32 1 0 4.015597 11.841443 6.094793 33 1 0 0.838712 12.610059 3.519935 34 1 0 0.919201 7.979465 5.321639 35 1 0 -2.207793 8.972053 4.139021 36 1 0 -2.743529 7.004422 8.934289 37 1 0 -1.027672 6.783458 10.475231 38 1 0 0.628451 5.771565 11.980924 39 1 0 3.192456 4.969967 8.626585 40 1 0 1.512539 5.966353 7.113641 41 1 0 1.953113 8.681979 2.395785 42 1 0 0.435085 10.851225 -0.970228 43 1 0 -1.586104 11.502923 0.395119 44 1 0 -0.929092 11.081859 4.838026 45 1 0 -0.242551 10.104479 6.144844 46 1 0 -0.482465 6.499391 3.616574 47 1 0 -2.255737 6.510065 3.627335 48 1 0 -1.374953 7.425215 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798647 0.000000 5 N 5.479511 3.876174 5.597429 2.845154 0.000000 6 N 5.970070 5.179565 6.199093 3.086718 1.352416 7 N 7.663381 5.329598 5.656421 4.499114 2.188530 8 N 2.551467 5.245289 7.418380 2.767779 4.372247 9 N 9.342499 12.663212 13.171333 9.010973 10.137946 10 C 7.248525 5.844652 6.182400 4.066033 2.084225 11 C 6.630730 4.023457 5.252811 3.812439 1.343877 12 C 4.117061 2.997209 5.824928 2.421364 1.448712 13 C 4.044890 2.870168 4.881776 1.406733 2.498922 14 C 2.846839 2.994359 5.875191 2.438540 3.848911 15 C 3.698397 3.805332 5.595533 2.958518 5.056297 16 C 1.734964 4.217060 7.166452 2.939984 4.275581 17 C 1.718592 6.330203 9.533033 4.989465 5.950114 18 C 2.540229 6.337078 8.792244 4.087022 5.351456 19 C 8.188029 11.552839 12.274403 7.982242 9.146119 20 C 3.985085 7.619667 9.494330 4.761002 6.050226 21 C 4.700174 8.699640 10.843917 6.077278 7.035237 22 C 6.072746 9.922708 11.642668 6.961945 7.937323 23 C 6.758697 10.191703 11.229822 6.765853 7.979724 24 C 6.291636 9.292766 9.933287 5.614432 7.126036 25 C 4.977402 7.977481 8.994099 4.480359 6.111983 26 C 5.272502 2.370360 3.620481 2.359772 3.014998 27 C 6.427276 3.618835 2.345969 2.653307 3.658092 28 C 7.589746 4.070819 1.345819 4.036196 4.670661 29 C 7.834291 3.614143 2.349607 4.947249 5.142528 30 C 6.921642 2.343918 3.605512 4.796239 4.704765 31 C 5.608278 1.357258 4.059555 3.682649 3.676425 32 H 8.034983 6.918904 6.829352 4.790676 3.126245 33 H 6.814251 3.423930 5.054635 4.302692 2.133599 34 H 4.124323 4.773494 5.744499 0.976916 3.230554 35 H 2.846437 2.277195 6.219656 3.354741 4.118791 36 H 2.454005 7.243075 10.611572 6.052376 6.878310 37 H 4.423928 8.705104 11.367166 6.577083 7.286672 38 H 6.769687 10.780665 12.688343 7.981430 8.782802 39 H 7.115336 9.735535 9.776753 5.801478 7.451383 40 H 4.919012 7.365022 7.989443 3.635212 5.619697 41 H 6.570231 4.507461 2.584974 2.259647 3.776475 42 H 8.865943 4.503254 2.590040 5.990109 6.109919 43 H 7.357135 2.554438 4.505877 5.762696 5.431484 44 H 4.185126 2.295240 6.140520 3.358887 2.074061 45 H 3.535603 3.823147 6.767164 2.724131 2.043198 46 H 4.195032 4.643162 5.469556 2.620233 5.177941 47 H 3.434895 4.389694 6.570522 3.938308 5.960683 48 H 4.593036 3.474053 4.882162 3.364393 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439511 6.426947 0.000000 9 N 9.144553 11.228557 7.628648 0.000000 10 C 1.317482 1.358406 5.731785 9.911977 0.000000 11 C 2.200812 1.319075 5.662734 11.307456 2.087383 12 C 2.438697 3.602767 3.364970 10.019707 3.476148 13 C 3.302519 4.417281 2.968440 10.002866 4.296654 14 C 4.614010 5.899770 2.476771 10.046216 5.732267 15 C 5.742549 6.936213 3.180527 10.374217 6.786776 16 C 4.724155 6.439224 1.300447 8.885830 5.993817 17 C 6.059986 8.063317 2.302774 7.749629 7.372339 18 C 5.255875 7.376219 1.381629 6.857403 6.558275 19 C 8.219272 10.361606 6.488547 1.157307 9.072206 20 C 5.629172 7.863297 2.467351 5.383864 6.848521 21 C 6.532367 8.778797 3.729630 4.825811 7.706517 22 C 7.247168 9.492311 4.874529 3.504984 8.312832 23 C 7.167517 9.375398 5.086740 2.591423 8.141128 24 C 6.351837 8.521010 4.254071 3.506079 7.329302 25 C 5.530198 7.726132 2.875808 4.827494 6.642043 26 C 4.028863 4.377158 4.428329 11.341606 4.662724 27 C 4.402932 4.488232 5.190653 11.520698 4.788648 28 C 5.485097 5.063760 6.536616 12.836577 5.635113 29 C 6.175003 5.519173 7.206668 13.918829 6.306730 30 C 5.915124 5.425239 6.682980 13.780667 6.211355 31 C 4.909156 4.872581 5.357297 12.556627 5.437295 32 H 2.098146 2.150840 6.352832 9.612571 1.081002 33 H 3.229709 2.145553 6.158311 12.254496 3.146472 34 H 3.240289 5.024795 1.926597 8.153877 4.379520 35 H 5.091816 6.134260 3.316793 10.937736 6.148443 36 H 6.934157 8.957834 3.345121 7.701202 8.231050 37 H 6.902369 9.100805 4.065614 5.629546 8.100396 38 H 8.074704 10.298608 5.830895 3.486540 9.107620 39 H 6.608432 8.666982 4.894239 3.488627 7.466188 40 H 5.124943 7.217452 2.531484 5.640639 6.215247 41 H 4.196889 4.556787 4.942406 10.723191 4.594465 42 H 7.120772 6.243605 8.279356 14.921391 7.130468 43 H 6.708243 6.092736 7.438249 14.686556 6.977164 44 H 3.264810 3.956931 4.075639 10.947788 4.120874 45 H 2.523667 4.182060 2.755778 9.192126 3.748622 46 H 5.638673 6.963342 3.005656 9.656873 6.667032 47 H 6.640031 7.924743 3.473641 10.551820 7.746003 48 H 6.091820 6.952066 4.187240 11.338771 6.995363 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388762 1.551769 0.000000 14 C 4.799179 2.544831 1.563288 0.000000 15 C 5.896316 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976648 2.526551 1.506891 2.481697 17 C 7.237829 4.808626 4.825707 3.916773 4.665462 18 C 6.683517 4.390950 4.276060 3.673053 4.351096 19 C 10.353802 8.949648 8.925089 8.920533 9.277444 20 C 7.387555 5.362552 5.286357 4.937425 5.489189 21 C 8.365422 6.396225 6.523620 6.143411 6.775212 22 C 9.237291 7.470461 7.588010 7.340629 7.892489 23 C 9.237473 7.659376 7.622369 7.539140 7.942404 24 C 8.361383 6.822366 6.597995 6.600061 6.885382 25 C 7.393864 5.630887 5.346533 5.240356 5.574680 26 C 3.312242 2.515428 1.525467 2.537261 2.998428 27 C 3.733282 3.583271 2.536151 3.621076 3.663088 28 C 4.392420 4.718430 3.805988 4.763871 4.652942 29 C 4.696473 5.075808 4.348174 5.118546 5.093226 30 C 4.363302 4.385912 3.844229 4.417128 4.635800 31 C 3.673406 3.103702 2.557324 3.122598 3.616083 32 H 3.130963 4.462805 5.222101 6.635887 7.636977 33 H 1.080384 2.861604 3.594216 4.875572 5.920593 34 H 4.389734 2.661075 1.930695 2.485963 3.081548 35 H 4.913532 2.739267 2.163947 1.091797 2.153540 36 H 8.161036 5.769741 5.885203 4.952577 5.662044 37 H 8.607036 6.548246 6.812055 6.305749 7.047737 38 H 10.069924 8.328748 8.547236 8.269714 8.869800 39 H 8.610274 7.278842 6.939955 7.076442 7.228406 40 H 6.852103 5.148886 4.634667 4.618805 4.803958 41 H 4.024921 3.829150 2.732845 3.865112 3.816754 42 H 5.526603 6.122714 5.430973 6.168525 6.056246 43 H 5.006301 5.062279 4.689683 5.088591 5.346711 44 H 2.723264 1.089737 2.184722 2.814952 4.226701 45 H 3.298484 1.089316 2.176824 2.736660 4.182306 46 H 6.074413 4.221433 2.782925 2.168994 1.091234 47 H 6.848084 4.711420 3.512070 2.171571 1.091891 48 H 5.883479 4.244817 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605857 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717780 3.027351 2.501027 3.716681 1.399021 22 C 5.973189 4.402403 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542010 4.933578 3.763132 2.452426 2.418817 25 C 4.160550 3.753892 2.487071 3.717790 1.398217 26 C 3.869708 6.254545 5.763086 10.292241 6.769299 27 C 4.877805 7.244400 6.563981 10.535797 7.381054 28 C 6.127381 8.531599 7.912616 11.871860 8.758444 29 C 6.575978 8.989105 8.555119 12.914875 9.551440 30 C 5.869774 8.217956 7.963216 12.726336 9.094281 31 C 4.530912 6.860410 6.611952 11.482051 7.765375 32 H 6.779021 7.973450 7.071346 8.866989 7.150528 33 H 5.740634 7.649347 7.230132 11.270907 8.083612 34 H 2.445987 4.195750 3.181167 7.097620 3.785467 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597067 2.932592 37 H 4.820593 2.742185 2.723910 4.581779 2.158160 38 H 6.859239 5.066599 4.644428 2.672501 3.401540 39 H 6.184049 5.870723 4.631897 2.673262 3.401413 40 H 3.783507 4.021963 2.686503 4.590662 2.147846 41 H 4.900497 7.147472 6.293482 9.781200 6.924273 42 H 7.639222 10.054424 9.630719 13.933073 10.621337 43 H 6.510203 8.773476 8.659129 13.614190 9.865133 44 H 3.389470 5.162129 5.012123 9.861803 6.124735 45 H 2.567880 3.954252 3.546387 8.108506 4.479397 46 H 2.769445 4.792782 4.198932 8.597064 5.102479 47 H 2.685320 4.465113 4.391716 9.445832 5.586989 48 H 3.436884 5.698994 5.407388 10.257707 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033792 9.073307 9.029017 7.928260 6.721060 27 C 8.705577 9.613134 9.370704 8.156619 7.073585 28 C 10.085693 10.994674 10.729922 9.494982 8.434874 29 C 10.841107 11.849048 11.710627 10.531134 9.390514 30 C 10.317595 11.424347 11.447896 10.363318 9.135146 31 C 8.963815 10.093238 10.176068 9.142612 7.883896 32 H 7.917830 8.355921 8.079574 7.322092 6.826715 33 H 9.088067 10.045323 10.103840 9.211423 8.163304 34 H 5.109483 5.999522 5.842559 4.729559 3.542727 35 H 6.797262 8.065744 8.394295 7.543090 6.170713 36 H 2.929100 4.246165 5.260310 5.270968 4.275010 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267719 9.061034 8.686980 7.420017 6.437873 42 H 11.917891 12.915132 12.748400 11.548519 10.429300 43 H 11.041055 12.199896 12.307102 11.269277 10.008630 44 H 7.079173 8.231565 8.542478 7.773657 6.544802 45 H 5.410680 6.504539 6.799877 6.087485 4.905360 46 H 6.455626 7.444952 7.325061 6.171710 4.940310 47 H 6.781526 7.939869 8.095306 7.133425 5.819753 48 H 7.837387 8.942272 8.944817 7.837684 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632420 5.621105 6.441374 7.202574 7.212368 33 H 3.159464 3.675194 4.079892 4.074832 3.605353 34 H 3.200655 3.616969 4.999444 5.880500 5.636457 35 H 2.761889 4.036647 4.988409 5.045186 4.093223 36 H 7.308962 8.319973 9.601900 10.029278 9.214231 37 H 8.332960 9.145122 10.510885 11.152299 10.504665 38 H 10.048701 10.634223 12.017476 12.841788 12.370615 39 H 8.152576 8.197108 9.483134 10.611952 10.585443 40 H 5.907086 6.143066 7.482414 8.487838 8.324914 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737687 3.985002 4.916952 4.971744 4.037030 45 H 3.460848 4.488792 5.708103 6.128457 5.422339 46 H 3.319675 3.649365 4.728941 5.435009 5.218840 47 H 4.008403 4.724705 5.634919 5.958559 5.406878 48 H 2.672289 3.194731 3.928171 4.238163 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475094 0.000000 33 H 3.110173 4.160921 0.000000 34 H 4.435051 5.010021 4.969408 0.000000 35 H 2.826927 7.126642 4.785347 3.487393 0.000000 36 H 7.859423 8.783240 8.577345 5.236176 5.210871 37 H 9.129124 8.378903 9.263305 5.637398 6.806629 38 H 11.024152 9.108388 10.881064 7.021783 8.932125 39 H 9.440369 7.369174 9.486253 5.014722 8.081931 40 H 7.132095 6.466841 7.583376 2.759699 5.632359 41 H 3.363346 5.283816 4.235022 3.181685 4.520636 42 H 3.383818 7.982175 4.839212 6.933179 6.051489 43 H 2.132395 7.998746 4.107305 6.554533 4.561644 44 H 2.797589 5.158137 2.682889 3.643475 2.564169 45 H 4.097908 4.599062 3.786450 2.557932 3.027853 46 H 4.243011 7.410239 6.252608 2.657543 3.060027 47 H 4.430191 8.593112 6.840838 3.887162 2.515056 48 H 3.071200 7.888877 5.748372 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708734 2.456376 0.000000 39 H 6.282484 4.951335 4.297472 0.000000 40 H 4.744098 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818555 10.104461 7.357845 5.461400 42 H 11.090579 12.234579 13.913040 11.588405 9.506409 43 H 9.720780 11.144230 13.114252 11.544314 9.240872 44 H 6.057808 7.089714 9.035826 8.288278 6.108058 45 H 4.862742 5.513425 7.320698 6.657441 4.598151 46 H 5.800479 6.886155 8.469134 6.398781 4.061237 47 H 5.352204 6.962512 8.868279 7.552960 5.162350 48 H 6.692198 8.111068 9.929691 8.105340 5.719448 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524696 0.000000 44 H 4.475608 5.970761 4.510918 0.000000 45 H 4.571639 7.186172 6.067958 1.770419 0.000000 46 H 3.490853 6.388983 6.052364 4.763447 4.409804 47 H 4.893704 6.871956 5.985337 4.911930 4.828103 48 H 3.557454 5.133455 4.547529 4.419070 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710593803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 -0.000016 0.000020 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000000442 -0.000000027 2 9 0.000000362 0.000000896 0.000000455 3 9 -0.000000115 0.000000518 0.000000008 4 8 -0.000000059 -0.000000098 -0.000000050 5 7 0.000000718 0.000000183 0.000000326 6 7 0.000000326 -0.000000223 0.000000475 7 7 0.000000538 0.000000161 0.000000995 8 7 -0.000000157 0.000000093 0.000000047 9 7 -0.000000581 -0.000001756 -0.000001009 10 6 0.000000877 -0.000001098 0.000000109 11 6 0.000000885 -0.000000424 0.000000227 12 6 0.000000014 -0.000000143 0.000000530 13 6 0.000000023 0.000000666 -0.000000129 14 6 -0.000000137 0.000000398 0.000000210 15 6 -0.000000288 0.000000770 -0.000000067 16 6 -0.000000241 0.000000256 -0.000000101 17 6 -0.000000240 0.000000090 -0.000000038 18 6 -0.000000054 -0.000000143 -0.000000429 19 6 -0.000000275 -0.000001632 -0.000000627 20 6 -0.000000116 -0.000000562 -0.000000310 21 6 -0.000000166 -0.000000705 -0.000000386 22 6 -0.000000096 -0.000001034 -0.000000526 23 6 -0.000000525 -0.000001090 -0.000000775 24 6 -0.000000431 -0.000001044 -0.000000543 25 6 -0.000000479 -0.000000615 -0.000000465 26 6 0.000000055 0.000000495 0.000000322 27 6 -0.000000044 0.000000446 0.000000098 28 6 -0.000000085 0.000000622 0.000000258 29 6 0.000000134 0.000000916 0.000000280 30 6 0.000000214 0.000000998 0.000000521 31 6 0.000000177 0.000000888 0.000000516 32 1 0.000000705 -0.000000771 0.000000361 33 1 0.000000703 0.000000162 0.000000608 34 1 -0.000000056 -0.000000125 -0.000000081 35 1 -0.000000038 0.000000775 0.000000222 36 1 -0.000000105 0.000000037 -0.000000079 37 1 -0.000000062 -0.000000542 -0.000000214 38 1 -0.000000146 -0.000001154 -0.000000487 39 1 -0.000000568 -0.000001154 -0.000000767 40 1 -0.000000457 -0.000000553 -0.000000520 41 1 -0.000000125 0.000000196 -0.000000111 42 1 0.000000060 0.000001082 0.000000406 43 1 0.000000325 0.000001250 0.000000572 44 1 0.000000566 0.000000408 0.000000456 45 1 0.000000425 0.000000000 0.000000324 46 1 -0.000000574 0.000000457 -0.000000329 47 1 -0.000000576 0.000000796 -0.000000191 48 1 -0.000000414 0.000000864 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001756 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000073 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= 6.05D-11 DEPred=-2.54D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00295 0.00345 0.00354 0.00806 Eigenvalues --- 0.00964 0.01117 0.01305 0.01402 0.01644 Eigenvalues --- 0.01812 0.01884 0.02035 0.02116 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02214 0.02223 Eigenvalues --- 0.02237 0.02238 0.02244 0.02256 0.02264 Eigenvalues --- 0.02275 0.02294 0.02300 0.02322 0.02326 Eigenvalues --- 0.02458 0.02504 0.02541 0.03203 0.04390 Eigenvalues --- 0.04636 0.04919 0.05149 0.05441 0.05534 Eigenvalues --- 0.05611 0.05963 0.06481 0.06697 0.06952 Eigenvalues --- 0.07432 0.08449 0.08515 0.09560 0.12609 Eigenvalues --- 0.15421 0.15539 0.15793 0.15944 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16040 0.16059 0.16174 0.16902 0.17315 Eigenvalues --- 0.18843 0.19311 0.20882 0.21862 0.22037 Eigenvalues --- 0.22301 0.22959 0.23243 0.23320 0.23682 Eigenvalues --- 0.24036 0.24284 0.24593 0.24827 0.24994 Eigenvalues --- 0.24997 0.25156 0.25668 0.25847 0.26194 Eigenvalues --- 0.27261 0.29023 0.29596 0.30189 0.30695 Eigenvalues --- 0.31700 0.32937 0.33958 0.34584 0.34660 Eigenvalues --- 0.34712 0.34872 0.34975 0.35060 0.35479 Eigenvalues --- 0.35533 0.35569 0.35589 0.35611 0.35621 Eigenvalues --- 0.35778 0.35939 0.36045 0.36241 0.36359 Eigenvalues --- 0.38340 0.40398 0.40664 0.42353 0.42725 Eigenvalues --- 0.43190 0.43549 0.45660 0.46089 0.46714 Eigenvalues --- 0.47004 0.47179 0.47271 0.47529 0.47817 Eigenvalues --- 0.48256 0.48626 0.49937 0.51025 0.52374 Eigenvalues --- 0.52571 0.53175 0.54008 0.55691 0.59919 Eigenvalues --- 0.64491 0.66761 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.10028780D-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= 2.40862721D-03 Quartic linear search produced a step of -0.87350. Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 0.00000 2.55570 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 -0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 0.00000 2.14572 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 0.00000 -0.00000 0.00000 -0.00000 2.24504 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 -0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 0.00000 0.00000 2.10576 A67 2.13532 0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 -0.00000 0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 -0.00000 0.00000 0.00000 2.08129 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 -0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00001 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00001 -0.00000 0.00001 1.26337 D6 -0.84483 0.00000 0.00001 -0.00000 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00001 -0.00000 0.00001 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11736 0.00000 -0.00000 -0.00000 -0.00001 3.11735 D10 -0.00187 -0.00000 -0.00001 0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11522 -0.00000 0.00000 0.00000 0.00000 -3.11522 D13 0.03498 -0.00000 0.00001 -0.00000 0.00001 0.03498 D14 -1.56400 -0.00000 -0.00002 -0.00001 -0.00003 -1.56403 D15 2.57673 -0.00000 -0.00002 -0.00001 -0.00003 2.57670 D16 0.53670 -0.00000 -0.00002 -0.00001 -0.00003 0.53667 D17 1.54651 -0.00000 -0.00003 -0.00001 -0.00003 1.54648 D18 -0.59594 -0.00000 -0.00003 -0.00001 -0.00004 -0.59598 D19 -2.63597 -0.00000 -0.00003 -0.00001 -0.00004 -2.63601 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 -0.00000 0.00000 -0.00000 -3.13534 D24 0.00164 0.00000 0.00001 -0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 -0.00001 0.00000 -0.00000 -3.12025 D28 0.01287 -0.00000 -0.00000 0.00000 -0.00000 0.01287 D29 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D30 0.92208 0.00000 -0.00001 -0.00001 -0.00001 0.92206 D31 3.03774 -0.00000 -0.00001 -0.00001 -0.00001 3.03772 D32 -1.12698 0.00000 -0.00001 -0.00001 -0.00001 -1.12699 D33 3.04868 -0.00000 -0.00001 -0.00001 -0.00001 3.04867 D34 -1.11885 -0.00000 -0.00001 -0.00001 -0.00001 -1.11886 D35 0.99962 -0.00000 -0.00000 -0.00001 -0.00001 0.99961 D36 -1.14408 -0.00000 -0.00000 -0.00000 -0.00001 -1.14409 D37 0.97157 -0.00000 -0.00000 -0.00000 -0.00001 0.97157 D38 3.09004 0.00000 -0.00000 -0.00001 -0.00001 3.09003 D39 -1.05287 -0.00000 -0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 -0.00000 0.00000 -0.00000 1.07699 D41 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D42 3.12002 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03330 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 -0.00000 0.00000 0.00000 1.00999 D46 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13986 D47 -1.07798 -0.00000 -0.00000 0.00000 0.00000 -1.07798 D48 -0.01099 -0.00000 -0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 -0.00000 -0.00000 0.00000 0.00000 -3.13653 D50 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 D51 -1.05872 0.00000 -0.00000 0.00000 0.00000 -1.05871 D52 -2.10732 -0.00000 -0.00000 0.00000 0.00000 -2.10732 D53 1.05033 -0.00000 -0.00000 0.00000 0.00000 1.05033 D54 1.00277 -0.00000 -0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 -0.00000 0.00000 0.00000 3.09709 D56 -1.09513 -0.00000 -0.00000 0.00000 -0.00000 -1.09513 D57 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95306 0.00000 -0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07935 0.00000 -0.00000 0.00000 0.00000 3.07935 D61 -1.10951 0.00000 -0.00000 0.00000 0.00000 -1.10951 D62 0.98145 -0.00000 -0.00000 0.00000 0.00000 0.98145 D63 2.38554 -0.00000 -0.00002 0.00000 -0.00002 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D100 0.00413 0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 -0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D115 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.161778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977359 7.926614 6.672202 2 9 0 -1.993581 10.817238 2.821829 3 9 0 2.363538 9.382187 -0.058465 4 8 0 1.085035 8.419803 4.465501 5 7 0 1.126384 11.195095 5.090718 6 7 0 2.138362 10.916549 5.943561 7 7 0 2.709310 12.614135 4.570782 8 7 0 -0.491438 7.381723 6.489785 9 7 0 3.767680 4.254610 11.992269 10 6 0 3.059550 11.790708 5.592822 11 6 0 1.488254 12.206435 4.283100 12 6 0 -0.102295 10.427913 5.114146 13 6 0 -0.055352 9.191512 4.177612 14 6 0 -1.350354 8.337797 4.372576 15 6 0 -1.366081 7.115837 3.443477 16 6 0 -1.476981 7.878976 5.802320 17 6 0 -2.193302 7.229911 8.033605 18 6 0 -0.873911 7.013870 7.765440 19 6 0 2.984728 4.723046 11.280290 20 6 0 0.121514 6.431385 8.682720 21 6 0 -0.114397 6.372635 10.060455 22 6 0 0.817953 5.811165 10.914695 23 6 0 2.013819 5.303008 10.398435 24 6 0 2.264743 5.363688 9.025164 25 6 0 1.323230 5.924329 8.178950 26 6 0 0.067496 9.650294 2.727965 27 6 0 1.176736 9.297969 1.963411 28 6 0 1.279852 9.738291 0.655708 29 6 0 0.315426 10.527904 0.056545 30 6 0 -0.796432 10.886759 0.807889 31 6 0 -0.896783 10.445714 2.113908 32 1 0 4.015552 11.841471 6.094867 33 1 0 0.838744 12.610023 3.519895 34 1 0 0.919200 7.979477 5.321642 35 1 0 -2.207795 8.972038 4.139011 36 1 0 -2.743517 7.004445 8.934296 37 1 0 -1.027614 6.783559 10.475240 38 1 0 0.628505 5.771653 11.980930 39 1 0 3.192407 4.969854 8.626560 40 1 0 1.512492 5.966255 7.113620 41 1 0 1.953120 8.681999 2.395793 42 1 0 0.435087 10.851225 -0.970230 43 1 0 -1.586113 11.502908 0.395107 44 1 0 -0.929110 11.081865 4.838011 45 1 0 -0.242580 10.104490 6.144839 46 1 0 -0.482440 6.499392 3.616581 47 1 0 -2.255712 6.510048 3.627334 48 1 0 -1.374931 7.425202 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914153 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649280 4.234055 4.798648 0.000000 5 N 5.479485 3.876185 5.597435 2.845145 0.000000 6 N 5.970027 5.179577 6.199136 3.086729 1.352416 7 N 7.663356 5.329621 5.656410 4.499086 2.188530 8 N 2.551467 5.245292 7.418377 2.767779 4.372246 9 N 9.342498 12.663221 13.171327 9.010974 10.137957 10 C 7.248486 5.844670 6.182432 4.066025 2.084225 11 C 6.630714 4.023475 5.252779 3.812405 1.343877 12 C 4.117041 2.997207 5.824928 2.421363 1.448713 13 C 4.044882 2.870167 4.881776 1.406733 2.498921 14 C 2.846840 2.994359 5.875191 2.438541 3.848910 15 C 3.698411 3.805334 5.595533 2.958518 5.056296 16 C 1.734963 4.217058 7.166451 2.939983 4.275573 17 C 1.718592 6.330198 9.533031 4.989459 5.950091 18 C 2.540229 6.337078 8.792241 4.087018 5.351444 19 C 8.188028 11.552847 12.274397 7.982242 9.146128 20 C 3.985085 7.619670 9.494326 4.760999 6.050221 21 C 4.700176 8.699628 10.843897 6.077256 7.035193 22 C 6.072748 9.922700 11.642649 6.961927 7.937288 23 C 6.758696 10.191709 11.229816 6.765852 7.979730 24 C 6.291633 9.292787 9.933298 5.614452 7.126081 25 C 4.977398 7.977502 8.994111 4.480383 6.112029 26 C 5.272496 2.370360 3.620481 2.359772 3.015005 27 C 6.427273 3.618835 2.345969 2.653308 3.658097 28 C 7.589744 4.070819 1.345819 4.036197 4.670668 29 C 7.834288 3.614143 2.349607 4.947250 5.142538 30 C 6.921637 2.343918 3.605512 4.796240 4.704776 31 C 5.608271 1.357258 4.059555 3.682650 3.676435 32 H 8.034937 6.918923 6.829402 4.790676 3.126245 33 H 6.814249 3.423950 5.054561 4.302647 2.133599 34 H 4.124316 4.773494 5.744498 0.976916 3.230550 35 H 2.846436 2.277195 6.219655 3.354741 4.118795 36 H 2.454007 7.243069 10.611570 6.052370 6.878283 37 H 4.423932 8.705076 11.367134 6.577047 7.286592 38 H 6.769690 10.780649 12.688315 7.981402 8.782745 39 H 7.115332 9.735567 9.776777 5.801515 7.451460 40 H 4.919006 7.365056 7.989473 3.635265 5.619784 41 H 6.570229 4.507461 2.584974 2.259649 3.776475 42 H 8.865941 4.503254 2.590041 5.990110 6.109929 43 H 7.357130 2.554438 4.505877 5.762697 5.431496 44 H 4.185115 2.295237 6.140514 3.358886 2.074062 45 H 3.535572 3.823140 6.767167 2.724134 2.043196 46 H 4.195046 4.643164 5.469558 2.620233 5.177936 47 H 3.434917 4.389696 6.570522 3.938309 5.960681 48 H 4.593048 3.474057 4.882162 3.364393 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439505 6.426935 0.000000 9 N 9.144560 11.228547 7.628647 0.000000 10 C 1.317482 1.358406 5.731772 9.911969 0.000000 11 C 2.200812 1.319075 5.662727 11.307457 2.087384 12 C 2.438696 3.602768 3.364979 10.019728 3.476148 13 C 3.302530 4.417271 2.968442 10.002871 4.296656 14 C 4.614011 5.899765 2.476770 10.046214 5.732264 15 C 5.742556 6.936203 3.180517 10.374197 6.786775 16 C 4.724140 6.439212 1.300447 8.885829 5.993801 17 C 6.059942 8.063288 2.302774 7.749628 7.372296 18 C 5.255848 7.376197 1.381629 6.857402 6.558244 19 C 8.219275 10.361594 6.488546 1.157307 9.072195 20 C 5.629153 7.863277 2.467350 5.383864 6.848494 21 C 6.532296 8.778733 3.729625 4.825812 7.706439 22 C 7.247110 9.492253 4.874525 3.504984 8.312763 23 C 7.167514 9.375384 5.086739 2.591423 8.141113 24 C 6.351890 8.521041 4.254074 3.506078 7.329343 25 C 5.530250 7.726163 2.875812 4.827494 6.642083 26 C 4.028888 4.377158 4.428330 11.341609 4.662742 27 C 4.402967 4.488221 5.190652 11.520697 4.788671 28 C 5.485136 5.063757 6.536614 12.836575 5.635143 29 C 6.175038 5.519183 7.206668 13.918828 6.306763 30 C 5.915152 5.425258 6.682981 13.780670 6.211385 31 C 4.909178 4.872596 5.357298 12.556632 5.437318 32 H 2.098146 2.150840 6.352816 9.612557 1.081002 33 H 3.229709 2.145553 6.158307 12.254497 3.146472 34 H 3.240298 5.024773 1.926595 8.153878 4.379511 35 H 5.091817 6.134266 3.316794 10.937737 6.148446 36 H 6.934104 8.957802 3.345121 7.701199 8.230999 37 H 6.902255 9.100706 4.065604 5.629547 8.100275 38 H 8.074617 10.298524 5.830890 3.486540 9.107520 39 H 6.608531 8.667050 4.894245 3.488626 7.466275 40 H 5.125052 7.217528 2.531493 5.640639 6.215341 41 H 4.196926 4.556764 4.942404 10.723187 4.594481 42 H 7.120809 6.243618 8.279355 14.921390 7.130505 43 H 6.708269 6.092762 7.438250 14.686561 6.977195 44 H 3.264805 3.956938 4.075655 10.947815 4.120874 45 H 2.523655 4.182060 2.755790 9.192155 3.748615 46 H 5.638680 6.963322 3.005643 9.656848 6.667027 47 H 6.640033 7.924734 3.473630 10.551795 7.746000 48 H 6.091834 6.952061 4.187231 11.338751 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562302 1.535141 0.000000 16 C 5.461460 2.976646 2.526550 1.506890 2.481697 17 C 7.237813 4.808614 4.825701 3.916773 4.665467 18 C 6.683505 4.390950 4.276058 3.673052 4.351091 19 C 10.353801 8.949667 8.925094 8.920531 9.277425 20 C 7.387546 5.362560 5.286358 4.937423 5.489179 21 C 8.365377 6.396202 6.523603 6.143405 6.775209 22 C 9.237252 7.470448 7.587997 7.340623 7.892483 23 C 9.237469 7.659393 7.622373 7.539137 7.942387 24 C 8.361416 6.822412 6.598018 6.600063 6.885357 25 C 7.393898 5.630934 5.346558 5.240359 5.574656 26 C 3.312228 2.515428 1.525467 2.537261 2.998428 27 C 3.733253 3.583271 2.536151 3.621076 3.663088 28 C 4.392395 4.718429 3.805988 4.763871 4.652943 29 C 4.696463 5.075808 4.348174 5.118547 5.093229 30 C 4.363305 4.385911 3.844229 4.417129 4.635803 31 C 3.673409 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462804 5.222108 6.635885 7.636980 33 H 1.080384 2.861607 3.594192 4.875565 5.920572 34 H 4.389711 2.661080 1.930696 2.485960 3.081540 35 H 4.913539 2.739268 2.163948 1.091797 2.153540 36 H 8.161018 5.769726 5.885196 4.952578 5.662052 37 H 8.606961 6.548195 6.812022 6.305738 7.047742 38 H 10.069864 8.328718 8.547214 8.269706 8.869798 39 H 8.610336 7.278909 6.939991 7.076446 7.228375 40 H 6.852173 5.148964 4.634713 4.618812 4.803923 41 H 4.024882 3.829151 2.732846 3.865112 3.816753 42 H 5.526594 6.122713 5.430972 6.168525 6.056248 43 H 5.006313 5.062278 4.689682 5.088592 5.346715 44 H 2.723276 1.089737 2.184722 2.814958 4.226707 45 H 3.298489 1.089316 2.176824 2.736656 4.182303 46 H 6.074391 4.221433 2.782926 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883467 4.244817 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869707 6.254540 5.763083 10.292243 6.769298 27 C 4.877805 7.244397 6.563978 10.535796 7.381051 28 C 6.127380 8.531596 7.912613 11.871858 8.758441 29 C 6.575977 8.989103 8.555117 12.914875 9.551438 30 C 5.869773 8.217953 7.963215 12.726339 9.094281 31 C 4.530911 6.860406 6.611951 11.482056 7.765376 32 H 6.779002 7.973397 7.071308 8.866972 7.150493 33 H 5.740631 7.649345 7.230129 11.270908 8.083610 34 H 2.445984 4.195744 3.181162 7.097621 3.785464 35 H 2.120253 4.266507 4.331820 9.798678 5.703148 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820586 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672501 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293479 9.781196 6.924269 42 H 7.639221 10.054422 9.630717 13.933072 10.621336 43 H 6.510203 8.773473 8.659128 13.614195 9.865134 44 H 3.389477 5.162127 5.012133 9.861828 6.124750 45 H 2.567874 3.954233 3.546387 8.108533 4.479410 46 H 2.769444 4.792788 4.198925 8.597039 5.102465 47 H 2.685321 4.465123 4.391712 9.445809 5.586978 48 H 3.436884 5.698999 5.407384 10.257688 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033775 9.073293 9.029019 7.928278 6.721080 27 C 8.705557 9.613117 9.370702 8.156634 7.073601 28 C 10.085674 10.994657 10.729919 9.494996 8.434889 29 C 10.841090 11.849034 11.710627 10.531149 9.390529 30 C 10.317580 11.424335 11.447897 10.363335 9.135164 31 C 8.963800 10.093227 10.176071 9.142631 7.883915 32 H 7.917736 8.355835 8.079550 7.322134 6.826754 33 H 9.088036 10.045296 10.103840 9.211451 8.163334 34 H 5.109463 5.999506 5.842560 4.729578 3.542750 35 H 6.797258 8.065741 8.394296 7.543095 6.170719 36 H 2.929110 4.246171 5.260307 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267698 9.061015 8.686976 7.420031 6.437889 42 H 11.917874 12.915117 12.748398 11.548533 10.429315 43 H 11.041041 12.199885 12.307105 11.269294 10.008647 44 H 7.079161 8.231561 8.542502 7.773705 6.544852 45 H 5.410658 6.504529 6.799901 6.087540 4.905417 46 H 6.455621 7.444941 7.325038 6.171678 4.940279 47 H 6.781531 7.939867 8.095286 7.133388 5.819716 48 H 7.837383 8.942264 8.944800 7.837660 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621140 6.441418 7.202619 7.212406 33 H 3.159426 3.675131 4.079827 4.074786 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761889 4.036647 4.988408 5.045185 4.093222 36 H 7.308957 8.319969 9.601897 10.029276 9.214228 37 H 8.332929 9.145089 10.510854 11.152269 10.504636 38 H 10.048679 10.634197 12.017450 12.841764 12.370594 39 H 8.152607 8.197138 9.483160 10.611979 10.585472 40 H 5.907125 6.143102 7.482446 8.487869 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319677 3.649366 4.728943 5.435013 5.218844 47 H 4.008404 4.724705 5.634919 5.958561 5.406881 48 H 2.672290 3.194730 3.928171 4.238165 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435051 5.010017 4.969379 0.000000 35 H 2.826927 7.126645 4.785356 3.487391 0.000000 36 H 7.859419 8.783177 8.577345 5.236168 5.210872 37 H 9.129095 8.378763 9.263250 5.637365 6.806620 38 H 11.024131 9.108266 10.881021 7.021759 8.932120 39 H 9.440400 7.369272 9.486303 5.014756 8.081940 40 H 7.132130 6.466941 7.583433 2.759754 5.632368 41 H 3.363346 5.283847 4.234952 3.181685 4.520636 42 H 3.383818 7.982225 4.839167 6.933178 6.051488 43 H 2.132395 7.998783 4.107303 6.554533 4.561645 44 H 2.797583 5.158136 2.682909 3.643482 2.564178 45 H 4.097904 4.599053 3.786461 2.557942 3.027848 46 H 4.243014 7.410239 6.252575 2.657533 3.060027 47 H 4.430193 8.593110 6.840825 3.887154 2.515056 48 H 3.071203 7.888889 5.748347 3.758122 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818521 10.104433 7.357874 5.461439 42 H 11.090577 12.234549 13.913016 11.588431 9.506439 43 H 9.720777 11.144203 13.114233 11.544343 9.240903 44 H 6.057804 7.089675 9.035807 8.288346 6.108133 45 H 4.862720 5.513369 7.320671 6.657519 4.598239 46 H 5.800487 6.886158 8.469128 6.398740 4.061191 47 H 5.352217 6.962532 8.868286 7.552910 5.162293 48 H 6.692206 8.111069 9.929687 8.105311 5.719418 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970753 4.510912 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490852 6.388986 6.052368 4.763452 4.409802 47 H 4.893703 6.871958 5.985340 4.911937 4.828099 48 H 3.557452 5.133458 4.547534 4.419075 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714337731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000012 0.000015 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000371 0.000000033 2 9 0.000000278 0.000000935 0.000000464 3 9 -0.000000162 0.000000534 0.000000058 4 8 -0.000000131 -0.000000013 -0.000000140 5 7 0.000000732 -0.000000145 0.000000434 6 7 0.000000457 -0.000000587 0.000000116 7 7 0.000000686 -0.000000159 0.000000755 8 7 -0.000000171 0.000000024 -0.000000135 9 7 -0.000000473 -0.000001845 -0.000000914 10 6 0.000000692 -0.000000616 0.000000327 11 6 0.000000705 -0.000000035 0.000000496 12 6 0.000000217 0.000000189 0.000000507 13 6 0.000000069 0.000000322 0.000000025 14 6 -0.000000137 0.000000486 0.000000080 15 6 -0.000000384 0.000000697 -0.000000125 16 6 -0.000000116 0.000000280 -0.000000009 17 6 -0.000000127 0.000000143 0.000000010 18 6 -0.000000151 -0.000000153 -0.000000266 19 6 -0.000000530 -0.000001441 -0.000000870 20 6 -0.000000167 -0.000000520 -0.000000401 21 6 -0.000000186 -0.000000780 -0.000000309 22 6 -0.000000160 -0.000001051 -0.000000531 23 6 -0.000000331 -0.000001208 -0.000000705 24 6 -0.000000410 -0.000001037 -0.000000452 25 6 -0.000000441 -0.000000523 -0.000000468 26 6 0.000000161 0.000000520 0.000000285 27 6 -0.000000088 0.000000441 0.000000140 28 6 -0.000000001 0.000000614 0.000000118 29 6 0.000000109 0.000000911 0.000000355 30 6 0.000000166 0.000001009 0.000000522 31 6 0.000000221 0.000000857 0.000000383 32 1 0.000000704 -0.000000844 0.000000352 33 1 0.000000694 0.000000190 0.000000651 34 1 -0.000000055 -0.000000098 -0.000000064 35 1 0.000000027 0.000000765 0.000000254 36 1 -0.000000130 0.000000051 -0.000000077 37 1 -0.000000082 -0.000000588 -0.000000223 38 1 -0.000000182 -0.000001186 -0.000000506 39 1 -0.000000566 -0.000001095 -0.000000775 40 1 -0.000000426 -0.000000516 -0.000000528 41 1 -0.000000123 0.000000179 -0.000000077 42 1 0.000000086 0.000001077 0.000000389 43 1 0.000000330 0.000001248 0.000000592 44 1 0.000000524 0.000000343 0.000000463 45 1 0.000000382 0.000000063 0.000000335 46 1 -0.000000547 0.000000481 -0.000000302 47 1 -0.000000546 0.000000830 -0.000000191 48 1 -0.000000411 0.000000883 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -1.82D-12 DEPred=-3.16D-11 R= 5.75D-02 Trust test= 5.75D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00267 0.00313 0.00357 0.00805 Eigenvalues --- 0.00962 0.01117 0.01297 0.01407 0.01643 Eigenvalues --- 0.01812 0.01884 0.02036 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02238 0.02243 0.02257 0.02264 Eigenvalues --- 0.02275 0.02293 0.02300 0.02318 0.02326 Eigenvalues --- 0.02457 0.02509 0.02542 0.03210 0.04405 Eigenvalues --- 0.04623 0.04920 0.05152 0.05454 0.05531 Eigenvalues --- 0.05610 0.05959 0.06564 0.06707 0.06969 Eigenvalues --- 0.07403 0.08484 0.08520 0.09568 0.12584 Eigenvalues --- 0.15399 0.15580 0.15770 0.15952 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16041 0.16061 0.16174 0.16938 0.17336 Eigenvalues --- 0.18829 0.19323 0.20837 0.21854 0.22040 Eigenvalues --- 0.22301 0.22961 0.23253 0.23338 0.23685 Eigenvalues --- 0.24062 0.24327 0.24554 0.24829 0.24994 Eigenvalues --- 0.24997 0.25159 0.25686 0.25849 0.26236 Eigenvalues --- 0.27423 0.29063 0.29583 0.30206 0.30656 Eigenvalues --- 0.31834 0.32951 0.33995 0.34589 0.34648 Eigenvalues --- 0.34710 0.34882 0.34984 0.35066 0.35483 Eigenvalues --- 0.35534 0.35571 0.35589 0.35609 0.35617 Eigenvalues --- 0.35777 0.35936 0.36058 0.36249 0.36384 Eigenvalues --- 0.38515 0.40418 0.40527 0.42381 0.42719 Eigenvalues --- 0.43220 0.43558 0.45616 0.46091 0.46691 Eigenvalues --- 0.47008 0.47157 0.47273 0.47548 0.47844 Eigenvalues --- 0.48266 0.48628 0.49827 0.51061 0.52275 Eigenvalues --- 0.52588 0.53128 0.54013 0.55684 0.59914 Eigenvalues --- 0.64479 0.66802 1.30368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.46768371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49602 0.50398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 -0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 -0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.659638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926603 6.672200 2 9 0 -1.993574 10.817245 2.821833 3 9 0 2.363537 9.382176 -0.058465 4 8 0 1.085032 8.419792 4.465498 5 7 0 1.126393 11.195090 5.090712 6 7 0 2.138384 10.916536 5.943536 7 7 0 2.709305 12.614147 4.570776 8 7 0 -0.491440 7.381726 6.489788 9 7 0 3.767681 4.254620 11.992274 10 6 0 3.059563 11.790706 5.592798 11 6 0 1.488249 12.206442 4.283102 12 6 0 -0.102285 10.427908 5.114149 13 6 0 -0.055351 9.191508 4.177614 14 6 0 -1.350358 8.337800 4.372579 15 6 0 -1.366096 7.115844 3.443476 16 6 0 -1.476984 7.878976 5.802322 17 6 0 -2.193307 7.229902 8.033604 18 6 0 -0.873914 7.013868 7.765441 19 6 0 2.984729 4.723055 11.280294 20 6 0 0.121512 6.431385 8.682722 21 6 0 -0.114411 6.372611 10.060454 22 6 0 0.817940 5.811144 10.914695 23 6 0 2.013819 5.303014 10.398439 24 6 0 2.264756 5.363719 9.025171 25 6 0 1.323241 5.924357 8.178956 26 6 0 0.067498 9.650292 2.727967 27 6 0 1.176736 9.297962 1.963412 28 6 0 1.279853 9.738284 0.655710 29 6 0 0.315431 10.527902 0.056547 30 6 0 -0.796426 10.886761 0.807892 31 6 0 -0.896778 10.445716 2.113911 32 1 0 4.015571 11.841467 6.094831 33 1 0 0.838725 12.610038 3.519912 34 1 0 0.919199 7.979470 5.321642 35 1 0 -2.207795 8.972048 4.139018 36 1 0 -2.743523 7.004431 8.934293 37 1 0 -1.027639 6.783513 10.475237 38 1 0 0.628483 5.771613 11.980927 39 1 0 3.192429 4.969905 8.626570 40 1 0 1.512513 5.966301 7.113629 41 1 0 1.953118 8.681988 2.395793 42 1 0 0.435092 10.851223 -0.970228 43 1 0 -1.586104 11.502913 0.395111 44 1 0 -0.929101 11.081861 4.838021 45 1 0 -0.242563 10.104485 6.144843 46 1 0 -0.482458 6.499392 3.616575 47 1 0 -2.255730 6.510061 3.627334 48 1 0 -1.374947 7.425212 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479502 3.876180 5.597428 2.845151 0.000000 6 N 5.970053 5.179572 6.199110 3.086726 1.352415 7 N 7.663371 5.329608 5.656417 4.499106 2.188530 8 N 2.551466 5.245292 7.418376 2.767777 4.372247 9 N 9.342498 12.663218 13.171323 9.010972 10.137953 10 C 7.248509 5.844661 6.182414 4.066035 2.084225 11 C 6.630725 4.023464 5.252790 3.812424 1.343877 12 C 4.117054 2.997211 5.824927 2.421364 1.448712 13 C 4.044887 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438540 3.848911 15 C 3.698402 3.805330 5.595535 2.958520 5.056297 16 C 1.734963 4.217061 7.166451 2.939983 4.275579 17 C 1.718592 6.330204 9.533031 4.989461 5.950104 18 C 2.540229 6.337080 8.792240 4.087018 5.351451 19 C 8.188028 11.552845 12.274393 7.982240 9.146124 20 C 3.985085 7.619670 9.494324 4.760998 6.050224 21 C 4.700176 8.699636 10.843903 6.077264 7.035214 22 C 6.072747 9.922705 11.642653 6.961933 7.937304 23 C 6.758697 10.191707 11.229813 6.765850 7.979727 24 C 6.291634 9.292778 9.933287 5.614441 7.126060 25 C 4.977399 7.977492 8.994100 4.480369 6.112007 26 C 5.272500 2.370360 3.620481 2.359771 3.015000 27 C 6.427275 3.618835 2.345969 2.653306 3.658092 28 C 7.589746 4.070819 1.345819 4.036195 4.670661 29 C 7.834292 3.614143 2.349607 4.947248 5.142530 30 C 6.921643 2.343918 3.605512 4.796239 4.704768 31 C 5.608277 1.357258 4.059555 3.682649 3.676428 32 H 8.034964 6.918914 6.829376 4.790683 3.126245 33 H 6.814252 3.423936 5.054594 4.302670 2.133599 34 H 4.124319 4.773496 5.744497 0.976916 3.230553 35 H 2.846437 2.277196 6.219658 3.354741 4.118792 36 H 2.454006 7.243076 10.611570 6.052372 6.878299 37 H 4.423931 8.705091 11.367145 6.577062 7.286630 38 H 6.769689 10.780658 12.688322 7.981413 8.782772 39 H 7.115333 9.735552 9.776759 5.801496 7.451424 40 H 4.919008 7.365040 7.989454 3.635238 5.619744 41 H 6.570229 4.507461 2.584974 2.259646 3.776472 42 H 8.865944 4.503254 2.590041 5.990109 6.109921 43 H 7.357136 2.554438 4.505876 5.762696 5.431488 44 H 4.185123 2.295242 6.140518 3.358886 2.074061 45 H 3.535592 3.823148 6.767164 2.724132 2.043197 46 H 4.195037 4.643161 5.469557 2.620236 5.177940 47 H 3.434903 4.389692 6.570524 3.938310 5.960683 48 H 4.593040 3.474050 4.882165 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439510 6.426943 0.000000 9 N 9.144559 11.228556 7.628647 0.000000 10 C 1.317482 1.358406 5.731781 9.911978 0.000000 11 C 2.200812 1.319075 5.662730 11.307459 2.087384 12 C 2.438696 3.602767 3.364973 10.019717 3.476148 13 C 3.302526 4.417279 2.968440 10.002867 4.296657 14 C 4.614012 5.899770 2.476770 10.046215 5.732268 15 C 5.742555 6.936212 3.180524 10.374209 6.786780 16 C 4.724151 6.439221 1.300447 8.885830 5.993812 17 C 6.059967 8.063304 2.302774 7.749629 7.372320 18 C 5.255863 7.376210 1.381629 6.857402 6.558262 19 C 8.219276 10.361604 6.488547 1.157307 9.072205 20 C 5.629165 7.863289 2.467351 5.383864 6.848510 21 C 6.532332 8.778765 3.729628 4.825811 7.706479 22 C 7.247139 9.492282 4.874527 3.504984 8.312798 23 C 7.167517 9.375394 5.086740 2.591423 8.141124 24 C 6.351868 8.521031 4.254073 3.506078 7.329329 25 C 5.530227 7.726152 2.875810 4.827494 6.642069 26 C 4.028874 4.377159 4.428329 11.341605 4.662733 27 C 4.402946 4.488228 5.190650 11.520693 4.788659 28 C 5.485112 5.063759 6.536613 12.836571 5.635126 29 C 6.175017 5.519177 7.206667 13.918824 6.306744 30 C 5.915136 5.425247 6.682980 13.780666 6.211368 31 C 4.909166 4.872587 5.357297 12.556628 5.437305 32 H 2.098146 2.150840 6.352828 9.612571 1.081002 33 H 3.229708 2.145554 6.158307 12.254498 3.146472 34 H 3.240297 5.024790 1.926594 8.153875 4.379521 35 H 5.091816 6.134262 3.316793 10.937736 6.148444 36 H 6.934134 8.957819 3.345121 7.701200 8.231028 37 H 6.902311 9.100753 4.065608 5.629547 8.100334 38 H 8.074660 10.298565 5.830892 3.486540 9.107569 39 H 6.608487 8.667024 4.894243 3.488626 7.466240 40 H 5.125004 7.217497 2.531489 5.640639 6.215302 41 H 4.196904 4.556779 4.942402 10.723184 4.594473 42 H 7.120787 6.243610 8.279354 14.921386 7.130483 43 H 6.708254 6.092746 7.438250 14.686557 6.977177 44 H 3.264807 3.956933 4.075645 10.947800 4.120872 45 H 2.523660 4.182059 2.755783 9.192139 3.748617 46 H 5.638681 6.963338 3.005653 9.656864 6.667037 47 H 6.640035 7.924741 3.473639 10.551811 7.746006 48 H 6.091829 6.952066 4.187237 11.338763 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976648 2.526550 1.506891 2.481697 17 C 7.237822 4.808621 4.825704 3.916773 4.665465 18 C 6.683512 4.390949 4.276058 3.673052 4.351095 19 C 10.353803 8.949656 8.925090 8.920532 9.277437 20 C 7.387551 5.362555 5.286356 4.937424 5.489186 21 C 8.365399 6.396211 6.523610 6.143408 6.775213 22 C 9.237271 7.470452 7.588001 7.340626 7.892488 23 C 9.237472 7.659383 7.622370 7.539138 7.942398 24 C 8.361402 6.822389 6.598006 6.600062 6.885372 25 C 7.393883 5.630909 5.346544 5.240358 5.574670 26 C 3.312232 2.515428 1.525467 2.537261 2.998428 27 C 3.733264 3.583270 2.536151 3.621077 3.663089 28 C 4.392403 4.718429 3.805988 4.763872 4.652943 29 C 4.696463 5.075808 4.348174 5.118547 5.093227 30 C 4.363299 4.385913 3.844229 4.417129 4.635800 31 C 3.673404 3.103702 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222108 6.635889 7.636985 33 H 1.080384 2.861605 3.594202 4.875566 5.920579 34 H 4.389724 2.661078 1.930696 2.485963 3.081547 35 H 4.913533 2.739267 2.163947 1.091797 2.153539 36 H 8.161029 5.769734 5.885200 4.952577 5.662049 37 H 8.606997 6.548218 6.812037 6.305743 7.047741 38 H 10.069893 8.328730 8.547222 8.269709 8.869801 39 H 8.610308 7.278876 6.939972 7.076445 7.228393 40 H 6.852141 5.148925 4.634690 4.618809 4.803943 41 H 4.024899 3.829149 2.732845 3.865113 3.816756 42 H 5.526594 6.122714 5.430972 6.168525 6.056246 43 H 5.006303 5.062280 4.689683 5.088592 5.346710 44 H 2.723269 1.089737 2.184722 2.814954 4.226703 45 H 3.298487 1.089316 2.176824 2.736659 4.182306 46 H 6.074403 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763084 10.292239 6.769297 27 C 4.877805 7.244397 6.563977 10.535792 7.381049 28 C 6.127380 8.531597 7.912613 11.871854 8.758439 29 C 6.575978 8.989105 8.555117 12.914871 9.551437 30 C 5.869775 8.217956 7.963215 12.726335 9.094280 31 C 4.530913 6.860409 6.611952 11.482053 7.765375 32 H 6.779016 7.973427 7.071330 8.866986 7.150515 33 H 5.740632 7.649347 7.230130 11.270908 8.083611 34 H 2.445985 4.195746 3.181163 7.097618 3.785463 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820590 2.742192 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673261 3.401413 40 H 3.783509 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781193 6.924267 42 H 7.639222 10.054424 9.630717 13.933068 10.621334 43 H 6.510204 8.773477 8.659129 13.614192 9.865133 44 H 3.389473 5.162128 5.012126 9.861814 6.124740 45 H 2.567879 3.954244 3.546387 8.108518 4.479402 46 H 2.769444 4.792786 4.198931 8.597055 5.102475 47 H 2.685321 4.465119 4.391716 9.445825 5.586987 48 H 3.436883 5.698997 5.407387 10.257700 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073298 9.029016 7.928267 6.721069 27 C 8.705563 9.613121 9.370699 8.156623 7.073590 28 C 10.085680 10.994661 10.729916 9.494985 8.434878 29 C 10.841096 11.849038 11.710623 10.531138 9.390519 30 C 10.317587 11.424339 11.447895 10.363325 9.135154 31 C 8.963807 10.093231 10.176068 9.142620 7.883905 32 H 7.917784 8.355879 8.079567 7.322122 6.826742 33 H 9.088051 10.045308 10.103840 9.211438 8.163320 34 H 5.109470 5.999511 5.842557 4.729567 3.542737 35 H 6.797259 8.065741 8.394295 7.543092 6.170716 36 H 2.929106 4.246169 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061019 8.686972 7.420019 6.437876 42 H 11.917880 12.915121 12.748395 11.548522 10.429304 43 H 11.041048 12.199890 12.307102 11.269284 10.008638 44 H 7.079164 8.231560 8.542488 7.773680 6.544826 45 H 5.410667 6.504532 6.799887 6.087512 4.905388 46 H 6.455626 7.444950 7.325053 6.171698 4.940298 47 H 6.781532 7.939872 8.095300 7.133410 5.819738 48 H 7.837387 8.942270 8.944811 7.837675 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632433 5.621124 6.441395 7.202595 7.212386 33 H 3.159441 3.675159 4.079855 4.074804 3.605337 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308960 8.319970 9.601898 10.029278 9.214232 37 H 8.332942 9.145102 10.510866 11.152282 10.504649 38 H 10.048687 10.634206 12.017459 12.841773 12.370603 39 H 8.152590 8.197119 9.483143 10.611962 10.585455 40 H 5.907105 6.143081 7.482427 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737686 3.985000 4.916950 4.971742 4.037029 45 H 3.460848 4.488792 5.708102 6.128457 5.422339 46 H 3.319676 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475108 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010026 4.969394 0.000000 35 H 2.826929 7.126644 4.785348 3.487392 0.000000 36 H 7.859423 8.783212 8.577346 5.236171 5.210871 37 H 9.129109 8.378832 9.263275 5.637378 6.806623 38 H 11.024140 9.108327 10.881041 7.021768 8.932121 39 H 9.440384 7.369235 9.486280 5.014738 8.081936 40 H 7.132112 6.466902 7.583406 2.759726 5.632364 41 H 3.363346 5.283834 4.234984 3.181683 4.520638 42 H 3.383818 7.982198 4.839185 6.933178 6.051492 43 H 2.132395 7.998762 4.107299 6.554534 4.561647 44 H 2.797588 5.158135 2.682899 3.643479 2.564171 45 H 4.097908 4.599056 3.786456 2.557937 3.027851 46 H 4.243010 7.410249 6.252589 2.657542 3.060027 47 H 4.430191 8.593117 6.840828 3.887161 2.515055 48 H 3.071198 7.888888 5.748354 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104441 7.357855 5.461416 42 H 11.090579 12.234562 13.913025 11.588414 9.506421 43 H 9.720782 11.144217 13.114242 11.544327 9.240887 44 H 6.057806 7.089691 9.035813 8.288312 6.108096 45 H 4.862732 5.513394 7.320682 6.657480 4.598196 46 H 5.800483 6.886159 8.469135 6.398764 4.061217 47 H 5.352211 6.962525 8.868287 7.552938 5.162324 48 H 6.692202 8.111070 9.929691 8.105328 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970760 4.510919 0.000000 45 H 4.571639 7.186172 6.067959 1.770419 0.000000 46 H 3.490855 6.388982 6.052363 4.763449 4.409805 47 H 4.893707 6.871957 5.985336 4.911931 4.828103 48 H 3.557458 5.133456 4.547527 4.419070 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712505369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000008 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000495 0.000000065 2 9 0.000000388 0.000000890 0.000000526 3 9 -0.000000116 0.000000528 0.000000010 4 8 -0.000000043 -0.000000050 -0.000000043 5 7 0.000000813 -0.000000419 0.000000058 6 7 0.000000300 -0.000000050 0.000000553 7 7 0.000001002 -0.000000617 0.000000250 8 7 -0.000000180 -0.000000092 -0.000000080 9 7 -0.000000606 -0.000001736 -0.000001030 10 6 0.000000671 -0.000000588 0.000000535 11 6 0.000000414 0.000000298 0.000000972 12 6 0.000000287 -0.000000012 0.000000310 13 6 0.000000033 0.000000355 0.000000104 14 6 -0.000000119 0.000000448 0.000000090 15 6 -0.000000397 0.000000736 -0.000000128 16 6 -0.000000119 0.000000428 -0.000000005 17 6 -0.000000139 0.000000029 -0.000000106 18 6 -0.000000132 -0.000000094 -0.000000178 19 6 -0.000000087 -0.000001739 -0.000000479 20 6 -0.000000212 -0.000000531 -0.000000305 21 6 -0.000000159 -0.000000603 -0.000000400 22 6 -0.000000385 -0.000000922 -0.000000445 23 6 -0.000000475 -0.000001118 -0.000000774 24 6 -0.000000419 -0.000001036 -0.000000818 25 6 -0.000000472 -0.000000703 -0.000000516 26 6 0.000000032 0.000000517 0.000000231 27 6 -0.000000016 0.000000431 0.000000081 28 6 -0.000000053 0.000000617 0.000000221 29 6 0.000000126 0.000000939 0.000000277 30 6 0.000000204 0.000001020 0.000000470 31 6 0.000000111 0.000000818 0.000000484 32 1 0.000000729 -0.000000840 0.000000333 33 1 0.000000740 0.000000183 0.000000601 34 1 -0.000000133 -0.000000063 -0.000000108 35 1 0.000000001 0.000000760 0.000000216 36 1 -0.000000098 0.000000036 -0.000000091 37 1 -0.000000028 -0.000000538 -0.000000207 38 1 -0.000000144 -0.000001130 -0.000000440 39 1 -0.000000530 -0.000001181 -0.000000775 40 1 -0.000000428 -0.000000562 -0.000000502 41 1 -0.000000156 0.000000212 -0.000000097 42 1 0.000000082 0.000001079 0.000000389 43 1 0.000000309 0.000001249 0.000000601 44 1 0.000000462 0.000000385 0.000000452 45 1 0.000000385 0.000000022 0.000000292 46 1 -0.000000520 0.000000468 -0.000000302 47 1 -0.000000520 0.000000827 -0.000000198 48 1 -0.000000402 0.000000855 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000539 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 0.000000100 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= -5.59D-11 DEPred=-2.66D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00242 0.00301 0.00343 0.00498 0.00807 Eigenvalues --- 0.00976 0.01115 0.01304 0.01340 0.01640 Eigenvalues --- 0.01813 0.01888 0.02044 0.02115 0.02124 Eigenvalues --- 0.02175 0.02185 0.02212 0.02214 0.02223 Eigenvalues --- 0.02237 0.02238 0.02246 0.02258 0.02264 Eigenvalues --- 0.02274 0.02297 0.02300 0.02325 0.02386 Eigenvalues --- 0.02456 0.02505 0.02550 0.03212 0.04386 Eigenvalues --- 0.04633 0.04936 0.05148 0.05428 0.05518 Eigenvalues --- 0.05607 0.05963 0.06283 0.06694 0.06918 Eigenvalues --- 0.07280 0.08430 0.08515 0.09553 0.12656 Eigenvalues --- 0.15180 0.15510 0.15732 0.15944 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16041 0.16050 0.16170 0.16904 0.17330 Eigenvalues --- 0.18832 0.19309 0.20862 0.21937 0.22040 Eigenvalues --- 0.22386 0.22965 0.23199 0.23309 0.23683 Eigenvalues --- 0.24021 0.24285 0.24605 0.24834 0.24990 Eigenvalues --- 0.24999 0.25138 0.25701 0.25840 0.26234 Eigenvalues --- 0.27249 0.29001 0.29567 0.30187 0.30721 Eigenvalues --- 0.31674 0.32964 0.33973 0.34576 0.34638 Eigenvalues --- 0.34709 0.34878 0.34965 0.35063 0.35481 Eigenvalues --- 0.35534 0.35566 0.35586 0.35600 0.35620 Eigenvalues --- 0.35776 0.35929 0.36060 0.36240 0.36403 Eigenvalues --- 0.38356 0.40378 0.40735 0.42350 0.42705 Eigenvalues --- 0.43170 0.43558 0.45601 0.46091 0.46693 Eigenvalues --- 0.47015 0.47089 0.47269 0.47558 0.47777 Eigenvalues --- 0.48263 0.48636 0.49691 0.51147 0.52154 Eigenvalues --- 0.52574 0.53144 0.54015 0.55657 0.59892 Eigenvalues --- 0.64356 0.66728 1.30485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.48397638D-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= 2.41883354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 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1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.249089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977353 7.926625 6.672208 2 9 0 -1.993592 10.817221 2.821813 3 9 0 2.363554 9.382198 -0.058454 4 8 0 1.085034 8.419816 4.465508 5 7 0 1.126371 11.195100 5.090724 6 7 0 2.138327 10.916571 5.943598 7 7 0 2.709310 12.614132 4.570803 8 7 0 -0.491437 7.381721 6.489781 9 7 0 3.767683 4.254587 11.992251 10 6 0 3.059522 11.790727 5.592870 11 6 0 1.488261 12.206427 4.283098 12 6 0 -0.102310 10.427921 5.114140 13 6 0 -0.055356 9.191516 4.177611 14 6 0 -1.350355 8.337794 4.372573 15 6 0 -1.366075 7.115834 3.443475 16 6 0 -1.476981 7.878976 5.802318 17 6 0 -2.193294 7.229926 8.033611 18 6 0 -0.873906 7.013876 7.765440 19 6 0 2.984732 4.723029 11.280274 20 6 0 0.121519 6.431386 8.682716 21 6 0 -0.114369 6.372676 10.060457 22 6 0 0.817982 5.811201 10.914694 23 6 0 2.013824 5.302998 10.398424 24 6 0 2.264725 5.363638 9.025146 25 6 0 1.323212 5.924286 8.178937 26 6 0 0.067495 9.650294 2.727963 27 6 0 1.176742 9.297975 1.963415 28 6 0 1.279861 9.738295 0.655712 29 6 0 0.315432 10.527898 0.056542 30 6 0 -0.796434 10.886745 0.807879 31 6 0 -0.896788 10.445704 2.113898 32 1 0 4.015510 11.841501 6.094939 33 1 0 0.838770 12.609999 3.519867 34 1 0 0.919198 7.979488 5.321648 35 1 0 -2.207798 8.972032 4.139007 36 1 0 -2.743506 7.004465 8.934306 37 1 0 -1.027567 6.783637 10.475248 38 1 0 0.628553 5.771721 11.980933 39 1 0 3.192369 4.969767 8.626535 40 1 0 1.512456 5.966181 7.113602 41 1 0 1.953129 8.682013 2.395804 42 1 0 0.435095 10.851217 -0.970234 43 1 0 -1.586117 11.502887 0.395091 44 1 0 -0.929121 11.081873 4.837994 45 1 0 -0.242605 10.104502 6.144832 46 1 0 -0.482432 6.499392 3.616581 47 1 0 -2.255704 6.510042 3.627332 48 1 0 -1.374926 7.425199 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914150 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649275 4.234055 4.798648 0.000000 5 N 5.479468 3.876199 5.597434 2.845137 0.000000 6 N 5.969994 5.179591 6.199166 3.086740 1.352415 7 N 7.663339 5.329647 5.656409 4.499072 2.188530 8 N 2.551466 5.245295 7.418374 2.767777 4.372245 9 N 9.342496 12.663230 13.171313 9.010971 10.137965 10 C 7.248456 5.844692 6.182463 4.066029 2.084225 11 C 6.630706 4.023499 5.252759 3.812386 1.343877 12 C 4.117030 2.997209 5.824925 2.421362 1.448713 13 C 4.044877 2.870168 4.881776 1.406732 2.498920 14 C 2.846841 2.994356 5.875194 2.438542 3.848910 15 C 3.698420 3.805327 5.595539 2.958523 5.056296 16 C 1.734963 4.217059 7.166452 2.939982 4.275569 17 C 1.718592 6.330198 9.533030 4.989453 5.950073 18 C 2.540228 6.337080 8.792236 4.087012 5.351435 19 C 8.188026 11.552855 12.274383 7.982238 9.146133 20 C 3.985084 7.619674 9.494318 4.760994 6.050216 21 C 4.700178 8.699622 10.843878 6.077237 7.035159 22 C 6.072749 9.922696 11.642628 6.961910 7.937260 23 C 6.758695 10.191715 11.229803 6.765848 7.979732 24 C 6.291630 9.292802 9.933297 5.614463 7.126113 25 C 4.977395 7.977517 8.994113 4.480396 6.112061 26 C 5.272494 2.370360 3.620481 2.359772 3.015010 27 C 6.427272 3.618835 2.345969 2.653308 3.658097 28 C 7.589746 4.070819 1.345819 4.036197 4.670671 29 C 7.834290 3.614143 2.349607 4.947250 5.142545 30 C 6.921638 2.343918 3.605512 4.796240 4.704787 31 C 5.608270 1.357258 4.059555 3.682649 3.676446 32 H 8.034901 6.918946 6.829449 4.790685 3.126245 33 H 6.814252 3.423975 5.054507 4.302617 2.133599 34 H 4.124308 4.773494 5.744498 0.976917 3.230543 35 H 2.846436 2.277192 6.219660 3.354741 4.118796 36 H 2.454007 7.243069 10.611569 6.052363 6.878263 37 H 4.423936 8.705060 11.367106 6.577016 7.286532 38 H 6.769693 10.780640 12.688287 7.981378 8.782702 39 H 7.115328 9.735590 9.776785 5.801538 7.451515 40 H 4.919000 7.365081 7.989489 3.635301 5.619848 41 H 6.570228 4.507461 2.584974 2.259648 3.776470 42 H 8.865944 4.503254 2.590041 5.990110 6.109937 43 H 7.357132 2.554439 4.505876 5.762697 5.431510 44 H 4.185115 2.295239 6.140505 3.358886 2.074064 45 H 3.535550 3.823137 6.767167 2.724137 2.043195 46 H 4.195055 4.643157 5.469560 2.620240 5.177936 47 H 3.434931 4.389688 6.570529 3.938313 5.960681 48 H 4.593056 3.474045 4.882170 3.364399 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426927 0.000000 9 N 9.144564 11.228537 7.628646 0.000000 10 C 1.317482 1.358406 5.731763 9.911962 0.000000 11 C 2.200812 1.319075 5.662725 11.307457 2.087384 12 C 2.438694 3.602768 3.364988 10.019746 3.476148 13 C 3.302540 4.417271 2.968443 10.002874 4.296664 14 C 4.614012 5.899766 2.476769 10.046212 5.732267 15 C 5.742565 6.936203 3.180514 10.374188 6.786784 16 C 4.724129 6.439206 1.300448 8.885829 5.993791 17 C 6.059905 8.063265 2.302774 7.749627 7.372259 18 C 5.255824 7.376179 1.381628 6.857401 6.558218 19 C 8.219275 10.361582 6.488545 1.157307 9.072184 20 C 5.629136 7.863259 2.467350 5.383863 6.848471 21 C 6.532239 8.778681 3.729622 4.825811 7.706374 22 C 7.247062 9.492205 4.874522 3.504984 8.312704 23 C 7.167509 9.375370 5.086738 2.591423 8.141098 24 C 6.351928 8.521063 4.254076 3.506079 7.329373 25 C 5.530286 7.726186 2.875815 4.827494 6.642112 26 C 4.028910 4.377166 4.428330 11.341608 4.662765 27 C 4.402994 4.488222 5.190649 11.520690 4.788697 28 C 5.485165 5.063764 6.536612 12.836566 5.635175 29 C 6.175066 5.519201 7.206667 13.918823 6.306798 30 C 5.915177 5.425283 6.682981 13.780670 6.211419 31 C 4.909199 4.872617 5.357299 12.556634 5.437345 32 H 2.098146 2.150840 6.352804 9.612542 1.081002 33 H 3.229708 2.145554 6.158306 12.254498 3.146472 34 H 3.240302 5.024759 1.926591 8.153877 4.379509 35 H 5.091815 6.134271 3.316795 10.937738 6.148448 36 H 6.934061 8.957775 3.345121 7.701197 8.230956 37 H 6.902165 9.100626 4.065598 5.629548 8.100177 38 H 8.074548 10.298455 5.830885 3.486539 9.107437 39 H 6.608604 8.667101 4.894248 3.488626 7.466343 40 H 5.125133 7.217586 2.531500 5.640640 6.215415 41 H 4.196950 4.556752 4.942400 10.723176 4.594501 42 H 7.120838 6.243637 8.279353 14.921384 7.130542 43 H 6.708292 6.092793 7.438252 14.686564 6.977229 44 H 3.264800 3.956941 4.075671 10.947840 4.120872 45 H 2.523646 4.182059 2.755802 9.192183 3.748608 46 H 5.638693 6.963318 3.005639 9.656836 6.667037 47 H 6.640037 7.924735 3.473626 10.551783 7.746006 48 H 6.091848 6.952065 4.187228 11.338741 6.995386 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388741 1.551769 0.000000 14 C 4.799173 2.544832 1.563289 0.000000 15 C 5.896299 3.918947 2.562303 1.535141 0.000000 16 C 5.461458 2.976648 2.526549 1.506891 2.481698 17 C 7.237801 4.808607 4.825697 3.916774 4.665475 18 C 6.683497 4.390952 4.276056 3.673051 4.351092 19 C 10.353799 8.949684 8.925096 8.920529 9.277417 20 C 7.387539 5.362567 5.286357 4.937422 5.489176 21 C 8.365342 6.396187 6.523589 6.143400 6.775212 22 C 9.237221 7.470439 7.587986 7.340620 7.892482 23 C 9.237465 7.659407 7.622374 7.539135 7.942380 24 C 8.361441 6.822448 6.598032 6.600064 6.885343 25 C 7.393923 5.630970 5.346573 5.240361 5.574643 26 C 3.312225 2.515428 1.525467 2.537261 2.998427 27 C 3.733237 3.583269 2.536151 3.621078 3.663091 28 C 4.392383 4.718428 3.805988 4.763874 4.652946 29 C 4.696463 5.075806 4.348174 5.118548 5.093228 30 C 4.363317 4.385911 3.844229 4.417129 4.635799 31 C 3.673422 3.103701 2.557324 3.122598 3.616081 32 H 3.130963 4.462804 5.222118 6.635888 7.636992 33 H 1.080384 2.861608 3.594177 4.875562 5.920559 34 H 4.389696 2.661083 1.930696 2.485960 3.081542 35 H 4.913545 2.739266 2.163947 1.091797 2.153540 36 H 8.161005 5.769717 5.885192 4.952579 5.662061 37 H 8.606902 6.548159 6.811997 6.305730 7.047749 38 H 10.069817 8.328698 8.547196 8.269700 8.869801 39 H 8.610382 7.278961 6.940015 7.076450 7.228356 40 H 6.852227 5.149023 4.634745 4.618817 4.803902 41 H 4.024857 3.829148 2.732845 3.865114 3.816759 42 H 5.526594 6.122711 5.430972 6.168526 6.056247 43 H 5.006333 5.062279 4.689683 5.088592 5.346709 44 H 2.723282 1.089737 2.184724 2.814964 4.226710 45 H 3.298491 1.089316 2.176824 2.736652 4.182302 46 H 6.074382 4.221436 2.782927 2.168995 1.091234 47 H 6.848073 4.711421 3.512071 2.171571 1.091891 48 H 5.883464 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542013 4.933569 3.763130 2.452426 2.418817 25 C 4.160554 3.753882 2.487069 3.717790 1.398217 26 C 3.869707 6.254538 5.763081 10.292242 6.769296 27 C 4.877805 7.244394 6.563974 10.535788 7.381046 28 C 6.127381 8.531595 7.912610 11.871849 8.758436 29 C 6.575978 8.989103 8.555115 12.914869 9.551435 30 C 5.869774 8.217953 7.963214 12.726338 9.094280 31 C 4.530912 6.860405 6.611951 11.482058 7.765376 32 H 6.778989 7.973351 7.071275 8.866953 7.150461 33 H 5.740633 7.649345 7.230127 11.270908 8.083608 34 H 2.445980 4.195736 3.181155 7.097619 3.785458 35 H 2.120253 4.266508 4.331820 9.798679 5.703148 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820582 2.742204 2.723909 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184054 5.870711 4.631896 2.673261 3.401413 40 H 3.783514 4.021946 2.686499 4.590663 2.147845 41 H 4.900496 7.147465 6.293473 9.781185 6.924261 42 H 7.639222 10.054422 9.630715 13.933065 10.621332 43 H 6.510204 8.773475 8.659129 13.614197 9.865135 44 H 3.389487 5.162131 5.012144 9.861852 6.124766 45 H 2.567872 3.954221 3.546390 8.108559 4.479422 46 H 2.769446 4.792795 4.198926 8.597028 5.102462 47 H 2.685322 4.465134 4.391714 9.445798 5.586975 48 H 3.436884 5.699006 5.407384 10.257679 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033761 9.073281 9.029017 7.928288 6.721092 27 C 8.705540 9.613100 9.370695 8.156639 7.073609 28 C 10.085658 10.994640 10.729911 9.494999 8.434895 29 C 10.841076 11.849019 11.710621 10.531154 9.390536 30 C 10.317569 11.424325 11.447897 10.363344 9.135174 31 C 8.963790 10.093218 10.176072 9.142642 7.883927 32 H 7.917656 8.355761 8.079527 7.322163 6.826782 33 H 9.088013 10.045275 10.103838 9.211471 8.163355 34 H 5.109444 5.999490 5.842556 4.729590 3.542765 35 H 6.797255 8.065738 8.394296 7.543098 6.170723 36 H 2.929119 4.246176 5.260306 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867662 3.403146 2.153974 1.083766 2.145973 40 H 3.390539 3.867120 3.388397 2.140787 1.082823 41 H 8.267678 9.060994 8.686965 7.420033 6.437894 42 H 11.917860 12.915102 12.748392 11.548537 10.429320 43 H 11.041033 12.199878 12.307107 11.269305 10.008658 44 H 7.079158 8.231563 8.542523 7.773745 6.544891 45 H 5.410646 6.504526 6.799923 6.087587 4.905463 46 H 6.455623 7.444941 7.325029 6.171660 4.940262 47 H 6.781540 7.939872 8.095276 7.133366 5.819695 48 H 7.837384 8.942263 8.944793 7.837648 6.554608 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383692 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377624 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632473 5.621176 6.441463 7.202665 7.212446 33 H 3.159404 3.675087 4.079783 4.074758 3.605326 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761890 4.036650 4.988413 5.045188 4.093224 36 H 7.308955 8.319967 9.601897 10.029276 9.214228 37 H 8.332905 9.145063 10.510828 11.152246 10.504616 38 H 10.048660 10.634173 12.017426 12.841744 12.370578 39 H 8.152627 8.197152 9.483173 10.611992 10.585489 40 H 5.907150 6.143125 7.482465 8.487887 8.324967 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984990 4.916938 4.971729 4.037017 45 H 3.460847 4.488795 5.708104 6.128454 5.422333 46 H 3.319675 3.649367 4.728944 5.435009 5.218838 47 H 4.008403 4.724709 5.634923 5.958561 5.406877 48 H 2.672289 3.194736 3.928176 4.238164 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475153 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435051 5.010018 4.969357 0.000000 35 H 2.826927 7.126646 4.785364 3.487390 0.000000 36 H 7.859418 8.783121 8.577345 5.236160 5.210873 37 H 9.129075 8.378646 9.263208 5.637335 6.806613 38 H 11.024117 9.108163 10.880987 7.021737 8.932116 39 H 9.440420 7.369347 9.486339 5.014779 8.081946 40 H 7.132154 6.467019 7.583475 2.759793 5.632375 41 H 3.363346 5.283880 4.234901 3.181684 4.520639 42 H 3.383818 7.982274 4.839140 6.933178 6.051492 43 H 2.132396 7.998823 4.107311 6.554533 4.561646 44 H 2.797580 5.158132 2.682921 3.643487 2.564181 45 H 4.097902 4.599044 3.786466 2.557949 3.027838 46 H 4.243009 7.410255 6.252555 2.657537 3.060027 47 H 4.430189 8.593118 6.840818 3.887156 2.515055 48 H 3.071196 7.888910 5.748331 3.758125 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282463 4.951336 4.297473 0.000000 40 H 4.744071 4.291924 4.950759 2.470611 0.000000 41 H 8.223415 8.818492 10.104405 7.357887 5.461461 42 H 11.090578 12.234527 13.912995 11.588442 9.506455 43 H 9.720779 11.144186 13.114220 11.544361 9.240923 44 H 6.057807 7.089651 9.035798 8.288399 6.108190 45 H 4.862705 5.513330 7.320655 6.657583 4.598310 46 H 5.800496 6.886166 8.469131 6.398715 4.061163 47 H 5.352231 6.962552 8.868298 7.552879 5.162256 48 H 6.692214 8.111074 9.929688 8.105294 5.719401 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970745 4.510908 0.000000 45 H 4.571645 7.186169 6.067951 1.770419 0.000000 46 H 3.490858 6.388983 6.052361 4.763456 4.409806 47 H 4.893710 6.871959 5.985335 4.911941 4.828096 48 H 3.557461 5.133458 4.547526 4.419073 4.744120 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713620949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000016 0.000017 -0.000022 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2588 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 0.000000472 0.000000126 2 9 0.000000385 0.000000892 0.000000407 3 9 0.000000077 0.000000443 -0.000000150 4 8 0.000000007 -0.000000141 -0.000000040 5 7 0.000000353 0.000000347 0.000000323 6 7 0.000000628 -0.000000270 0.000000641 7 7 0.000000482 0.000000467 0.000001249 8 7 -0.000000493 0.000000181 -0.000000355 9 7 -0.000000589 -0.000001726 -0.000001047 10 6 0.000000885 -0.000001379 -0.000000214 11 6 0.000000753 -0.000000819 0.000000280 12 6 0.000000372 -0.000000229 0.000000307 13 6 -0.000000208 0.000000737 0.000000022 14 6 -0.000000058 0.000000416 0.000000164 15 6 -0.000000412 0.000000868 -0.000000009 16 6 0.000000498 0.000000230 0.000000133 17 6 -0.000000197 0.000000121 -0.000000254 18 6 -0.000000062 -0.000000187 -0.000000051 19 6 -0.000000364 -0.000001603 -0.000000672 20 6 -0.000000210 -0.000000508 -0.000000371 21 6 -0.000000123 -0.000000684 -0.000000427 22 6 -0.000000082 -0.000001135 -0.000000638 23 6 -0.000000421 -0.000001137 -0.000000644 24 6 -0.000000525 -0.000000913 -0.000000505 25 6 -0.000000366 -0.000000713 -0.000000485 26 6 0.000000062 0.000000507 0.000000323 27 6 0.000000144 0.000000350 -0.000000009 28 6 -0.000000425 0.000000710 0.000000594 29 6 0.000000210 0.000000934 0.000000111 30 6 0.000000315 0.000001000 0.000000466 31 6 0.000000091 0.000000932 0.000000579 32 1 0.000000732 -0.000000795 0.000000326 33 1 0.000000723 0.000000279 0.000000622 34 1 -0.000000020 -0.000000204 -0.000000103 35 1 -0.000000085 0.000000779 0.000000230 36 1 -0.000000095 0.000000031 -0.000000069 37 1 -0.000000120 -0.000000600 -0.000000179 38 1 -0.000000203 -0.000001186 -0.000000475 39 1 -0.000000529 -0.000001091 -0.000000772 40 1 -0.000000399 -0.000000462 -0.000000522 41 1 -0.000000166 0.000000201 -0.000000124 42 1 0.000000057 0.000001065 0.000000433 43 1 0.000000281 0.000001258 0.000000622 44 1 0.000000450 0.000000385 0.000000389 45 1 0.000000363 0.000000113 0.000000392 46 1 -0.000000508 0.000000459 -0.000000306 47 1 -0.000000532 0.000000783 -0.000000201 48 1 -0.000000387 0.000000821 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000102 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= 7.78D-11 DEPred=-7.25D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00243 0.00272 0.00314 0.00366 0.00804 Eigenvalues --- 0.00970 0.01113 0.01283 0.01386 0.01642 Eigenvalues --- 0.01812 0.01885 0.02041 0.02116 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02217 0.02224 Eigenvalues --- 0.02237 0.02238 0.02248 0.02257 0.02264 Eigenvalues --- 0.02274 0.02296 0.02299 0.02326 0.02357 Eigenvalues --- 0.02464 0.02512 0.02553 0.03215 0.04398 Eigenvalues --- 0.04643 0.04921 0.05154 0.05449 0.05518 Eigenvalues --- 0.05607 0.05960 0.06629 0.06713 0.06990 Eigenvalues --- 0.07318 0.08466 0.08515 0.09566 0.12667 Eigenvalues --- 0.15309 0.15563 0.15751 0.15959 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16041 0.16049 0.16188 0.17007 0.17341 Eigenvalues --- 0.18799 0.19356 0.20800 0.21919 0.22041 Eigenvalues --- 0.22362 0.22967 0.23259 0.23312 0.23685 Eigenvalues --- 0.24065 0.24356 0.24566 0.24852 0.24990 Eigenvalues --- 0.24998 0.25163 0.25707 0.25850 0.26264 Eigenvalues --- 0.27510 0.29064 0.29563 0.30180 0.30574 Eigenvalues --- 0.31854 0.32967 0.33982 0.34573 0.34642 Eigenvalues --- 0.34708 0.34867 0.34959 0.35066 0.35486 Eigenvalues --- 0.35534 0.35566 0.35584 0.35602 0.35622 Eigenvalues --- 0.35772 0.35929 0.36065 0.36245 0.36424 Eigenvalues --- 0.38456 0.40471 0.40477 0.42380 0.42714 Eigenvalues --- 0.43246 0.43601 0.45600 0.46094 0.46661 Eigenvalues --- 0.46998 0.47061 0.47269 0.47561 0.47759 Eigenvalues --- 0.48274 0.48628 0.49640 0.51172 0.52125 Eigenvalues --- 0.52600 0.53087 0.54017 0.55719 0.59919 Eigenvalues --- 0.64533 0.66756 1.30524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.97197879D-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: 0.62610 0.37390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 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3.11325 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 -0.00000 -0.00000 -0.00000 -3.13230 D82 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D84 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D85 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D86 3.13910 0.00000 0.00000 -0.00000 0.00000 3.13910 D87 -3.11745 0.00000 -0.00000 0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 -0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 -0.00000 -0.00000 -0.00000 0.00635 D92 -3.13188 -0.00000 -0.00000 0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D94 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D95 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 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3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.518944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926614 6.672204 2 9 0 -1.993585 10.817231 2.821820 3 9 0 2.363548 9.382189 -0.058456 4 8 0 1.085032 8.419807 4.465505 5 7 0 1.126379 11.195095 5.090721 6 7 0 2.138346 10.916556 5.943578 7 7 0 2.709311 12.614132 4.570795 8 7 0 -0.491440 7.381724 6.489784 9 7 0 3.767687 4.254606 11.992257 10 6 0 3.059538 11.790713 5.592846 11 6 0 1.488259 12.206428 4.283099 12 6 0 -0.102302 10.427917 5.114143 13 6 0 -0.055356 9.191514 4.177613 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366085 7.115839 3.443476 16 6 0 -1.476983 7.878977 5.802320 17 6 0 -2.193301 7.229913 8.033607 18 6 0 -0.873910 7.013872 7.765440 19 6 0 2.984734 4.723043 11.280280 20 6 0 0.121516 6.431386 8.682718 21 6 0 -0.114385 6.372651 10.060455 22 6 0 0.817967 5.811180 10.914693 23 6 0 2.013824 5.303007 10.398428 24 6 0 2.264738 5.363672 9.025154 25 6 0 1.323223 5.924315 8.178943 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176739 9.297970 1.963415 28 6 0 1.279859 9.738291 0.655713 29 6 0 0.315433 10.527900 0.056544 30 6 0 -0.796429 10.886753 0.807884 31 6 0 -0.896783 10.445710 2.113903 32 1 0 4.015533 11.841480 6.094903 33 1 0 0.838759 12.610010 3.519882 34 1 0 0.919197 7.979481 5.321646 35 1 0 -2.207799 8.972039 4.139012 36 1 0 -2.743514 7.004447 8.934299 37 1 0 -1.027595 6.783588 10.475243 38 1 0 0.628528 5.771680 11.980929 39 1 0 3.192394 4.969825 8.626546 40 1 0 1.512478 5.966230 7.113611 41 1 0 1.953124 8.682003 2.395801 42 1 0 0.435097 10.851220 -0.970231 43 1 0 -1.586110 11.502899 0.395098 44 1 0 -0.929113 11.081870 4.838001 45 1 0 -0.242594 10.104497 6.144836 46 1 0 -0.482444 6.499393 3.616579 47 1 0 -2.255716 6.510050 3.627334 48 1 0 -1.374936 7.425204 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479482 3.876192 5.597432 2.845141 0.000000 6 N 5.970016 5.179584 6.199146 3.086734 1.352415 7 N 7.663353 5.329634 5.656410 4.499082 2.188530 8 N 2.551466 5.245294 7.418373 2.767776 4.372243 9 N 9.342498 12.663224 13.171310 9.010968 10.137954 10 C 7.248476 5.844682 6.182443 4.066028 2.084225 11 C 6.630716 4.023487 5.252767 3.812397 1.343877 12 C 4.117041 2.997209 5.824925 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875193 2.438541 3.848910 15 C 3.698411 3.805328 5.595538 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275571 17 C 1.718592 6.330203 9.533030 4.989455 5.950085 18 C 2.540229 6.337081 8.792236 4.087013 5.351439 19 C 8.188027 11.552850 12.274382 7.982236 9.146124 20 C 3.985085 7.619673 9.494318 4.760994 6.050216 21 C 4.700177 8.699628 10.843885 6.077246 7.035177 22 C 6.072749 9.922700 11.642634 6.961917 7.937273 23 C 6.758696 10.191712 11.229802 6.765846 7.979725 24 C 6.291632 9.292792 9.933288 5.614451 7.126087 25 C 4.977396 7.977507 8.994104 4.480383 6.112035 26 C 5.272498 2.370360 3.620481 2.359771 3.015006 27 C 6.427274 3.618835 2.345969 2.653306 3.658095 28 C 7.589747 4.070819 1.345819 4.036196 4.670667 29 C 7.834292 3.614143 2.349607 4.947249 5.142540 30 C 6.921642 2.343918 3.605512 4.796239 4.704780 31 C 5.608275 1.357258 4.059555 3.682649 3.676440 32 H 8.034924 6.918935 6.829421 4.790682 3.126245 33 H 6.814256 3.423962 5.054535 4.302634 2.133599 34 H 4.124312 4.773496 5.744497 0.976917 3.230546 35 H 2.846437 2.277195 6.219660 3.354741 4.118794 36 H 2.454007 7.243075 10.611569 6.052366 6.878277 37 H 4.423935 8.705074 11.367120 6.577033 7.286568 38 H 6.769692 10.780648 12.688297 7.981389 8.782725 39 H 7.115329 9.735573 9.776769 5.801518 7.451474 40 H 4.919002 7.365064 7.989471 3.635274 5.619803 41 H 6.570228 4.507461 2.584973 2.259647 3.776471 42 H 8.865946 4.503254 2.590041 5.990109 6.109931 43 H 7.357136 2.554438 4.505876 5.762696 5.431502 44 H 4.185123 2.295238 6.140507 3.358886 2.074063 45 H 3.535567 3.823140 6.767166 2.724138 2.043196 46 H 4.195046 4.643159 5.469559 2.620237 5.177936 47 H 3.434918 4.389690 6.570528 3.938311 5.960681 48 H 4.593049 3.474047 4.882169 3.364397 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426929 0.000000 9 N 9.144553 11.228533 7.628646 0.000000 10 C 1.317482 1.358406 5.731764 9.911955 0.000000 11 C 2.200812 1.319075 5.662723 11.307448 2.087384 12 C 2.438695 3.602768 3.364982 10.019732 3.476148 13 C 3.302534 4.417272 2.968441 10.002869 4.296660 14 C 4.614011 5.899766 2.476769 10.046212 5.732265 15 C 5.742560 6.936205 3.180517 10.374195 6.786780 16 C 4.724134 6.439209 1.300447 8.885829 5.993795 17 C 6.059927 8.063280 2.302774 7.749628 7.372281 18 C 5.255835 7.376188 1.381629 6.857402 6.558230 19 C 8.219267 10.361580 6.488545 1.157307 9.072180 20 C 5.629141 7.863265 2.467350 5.383863 6.848479 21 C 6.532269 8.778708 3.729623 4.825812 7.706407 22 C 7.247085 9.492227 4.874523 3.504984 8.312732 23 C 7.167504 9.375370 5.086738 2.591423 8.141097 24 C 6.351897 8.521040 4.254075 3.506078 7.329345 25 C 5.530257 7.726164 2.875813 4.827494 6.642086 26 C 4.028897 4.377163 4.428328 11.341604 4.662752 27 C 4.402977 4.488223 5.190649 11.520686 4.788681 28 C 5.485147 5.063760 6.536612 12.836562 5.635156 29 C 6.175049 5.519192 7.206666 13.918819 6.306777 30 C 5.915163 5.425270 6.682981 13.780665 6.211400 31 C 4.909187 4.872606 5.357298 12.556629 5.437330 32 H 2.098146 2.150840 6.352807 9.612538 1.081002 33 H 3.229708 2.145554 6.158304 12.254490 3.146472 34 H 3.240298 5.024767 1.926591 8.153873 4.379509 35 H 5.091815 6.134268 3.316794 10.937736 6.148446 36 H 6.934087 8.957792 3.345121 7.701200 8.230982 37 H 6.902216 9.100672 4.065602 5.629548 8.100232 38 H 8.074584 10.298490 5.830888 3.486540 9.107479 39 H 6.608550 8.667059 4.894246 3.488626 7.466291 40 H 5.125076 7.217543 2.531495 5.640640 6.215362 41 H 4.196934 4.556760 4.942399 10.723174 4.594489 42 H 7.120821 6.243627 8.279353 14.921380 7.130520 43 H 6.708279 6.092777 7.438251 14.686558 6.977210 44 H 3.264803 3.956938 4.075662 10.947824 4.120872 45 H 2.523652 4.182059 2.755795 9.192166 3.748612 46 H 5.638687 6.963323 3.005644 9.656846 6.667033 47 H 6.640035 7.924736 3.473631 10.551794 7.746003 48 H 6.091841 6.952065 4.187231 11.338749 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562303 1.535141 0.000000 16 C 5.461459 2.976648 2.526549 1.506890 2.481697 17 C 7.237810 4.808614 4.825700 3.916773 4.665469 18 C 6.683501 4.390951 4.276056 3.673052 4.351092 19 C 10.353793 8.949671 8.925092 8.920530 9.277424 20 C 7.387540 5.362562 5.286356 4.937422 5.489179 21 C 8.365361 6.396196 6.523596 6.143403 6.775211 22 C 9.237236 7.470444 7.587991 7.340622 7.892484 23 C 9.237461 7.659396 7.622371 7.539136 7.942386 24 C 8.361418 6.822423 6.598020 6.600062 6.885353 25 C 7.393901 5.630945 5.346560 5.240359 5.574653 26 C 3.312226 2.515428 1.525467 2.537262 2.998428 27 C 3.733244 3.583269 2.536151 3.621078 3.663091 28 C 4.392388 4.718427 3.805988 4.763874 4.652945 29 C 4.696461 5.075806 4.348174 5.118549 5.093229 30 C 4.363309 4.385911 3.844229 4.417130 4.635801 31 C 3.673414 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462804 5.222113 6.635887 7.636987 33 H 1.080384 2.861607 3.594185 4.875563 5.920565 34 H 4.389704 2.661082 1.930697 2.485961 3.081544 35 H 4.913541 2.739266 2.163948 1.091797 2.153540 36 H 8.161016 5.769726 5.885195 4.952578 5.662054 37 H 8.606937 6.548182 6.812012 6.305735 7.047746 38 H 10.069842 8.328710 8.547205 8.269703 8.869800 39 H 8.610344 7.278926 6.939996 7.076447 7.228369 40 H 6.852186 5.148984 4.634721 4.618813 4.803917 41 H 4.024869 3.829148 2.732846 3.865114 3.816758 42 H 5.526592 6.122711 5.430972 6.168527 6.056248 43 H 5.006322 5.062278 4.689683 5.088593 5.346711 44 H 2.723277 1.089737 2.184722 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736654 4.182303 46 H 6.074387 4.221434 2.782926 2.168994 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487069 3.717790 1.398217 26 C 3.869707 6.254540 5.763082 10.292238 6.769295 27 C 4.877804 7.244395 6.563974 10.535785 7.381045 28 C 6.127381 8.531596 7.912610 11.871846 8.758435 29 C 6.575978 8.989104 8.555116 12.914866 9.551434 30 C 5.869775 8.217956 7.963215 12.726334 9.094280 31 C 4.530913 6.860408 6.611951 11.482054 7.765375 32 H 6.778995 7.973377 7.071291 8.866952 7.150474 33 H 5.740632 7.649349 7.230128 11.270902 8.083606 34 H 2.445982 4.195739 3.181157 7.097616 3.785458 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597065 2.932591 37 H 4.820585 2.742201 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401413 40 H 3.783512 4.021950 2.686500 4.590663 2.147846 41 H 4.900495 7.147465 6.293473 9.781183 6.924260 42 H 7.639223 10.054424 9.630716 13.933062 10.621331 43 H 6.510205 8.773478 8.659130 13.614193 9.865134 44 H 3.389483 5.162135 5.012140 9.861838 6.124759 45 H 2.567874 3.954232 3.546390 8.108544 4.479416 46 H 2.769445 4.792789 4.198926 8.597037 5.102465 47 H 2.685321 4.465126 4.391714 9.445808 5.586979 48 H 3.436884 5.699001 5.407384 10.257686 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033768 9.073286 9.029014 7.928277 6.721080 27 C 8.705547 9.613106 9.370693 8.156629 7.073598 28 C 10.085664 10.994645 10.729909 9.494989 8.434885 29 C 10.841083 11.849025 11.710619 10.531144 9.390527 30 C 10.317576 11.424329 11.447894 10.363334 9.135164 31 C 8.963796 10.093222 10.176069 9.142632 7.883917 32 H 7.917697 8.355796 8.079530 7.322134 6.826756 33 H 9.088026 10.045284 10.103834 9.211451 8.163336 34 H 5.109452 5.999496 5.842554 4.729578 3.542751 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929115 4.246174 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267685 9.061000 8.686963 7.420023 6.437883 42 H 11.917866 12.915108 12.748390 11.548527 10.429311 43 H 11.041039 12.199882 12.307103 11.269294 10.008649 44 H 7.079163 8.231564 8.542510 7.773720 6.544867 45 H 5.410655 6.504529 6.799910 6.087559 4.905435 46 H 6.455623 7.444943 7.325037 6.171673 4.940274 47 H 6.781536 7.939871 8.095285 7.133383 5.819711 48 H 7.837385 8.942265 8.944799 7.837657 6.554616 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621155 6.441437 7.202639 7.212424 33 H 3.159415 3.675110 4.079805 4.074772 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308957 8.319968 9.601897 10.029278 9.214232 37 H 8.332919 9.145077 10.510842 11.152260 10.504629 38 H 10.048669 10.634183 12.017436 12.841753 12.370587 39 H 8.152609 8.197135 9.483156 10.611976 10.585472 40 H 5.907130 6.143104 7.482446 8.487870 8.324950 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037018 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319675 3.649366 4.728943 5.435010 5.218839 47 H 4.008404 4.724709 5.634923 5.958563 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475136 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010017 4.969369 0.000000 35 H 2.826930 7.126645 4.785359 3.487391 0.000000 36 H 7.859422 8.783154 8.577350 5.236163 5.210873 37 H 9.129089 8.378711 9.263235 5.637351 6.806617 38 H 11.024125 9.108216 10.881005 7.021747 8.932118 39 H 9.440403 7.369289 9.486308 5.014760 8.081941 40 H 7.132135 6.466964 7.583442 2.759764 5.632370 41 H 3.363346 5.283861 4.234927 3.181684 4.520639 42 H 3.383818 7.982246 4.839153 6.933178 6.051494 43 H 2.132396 7.998801 4.107306 6.554534 4.561648 44 H 2.797580 5.158134 2.682912 3.643485 2.564178 45 H 4.097903 4.599049 3.786462 2.557948 3.027841 46 H 4.243010 7.410249 6.252565 2.657538 3.060027 47 H 4.430191 8.593115 6.840821 3.887157 2.515056 48 H 3.071198 7.888901 5.748339 3.758126 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744077 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818506 10.104416 7.357869 5.461439 42 H 11.090579 12.234540 13.913005 11.588426 9.506439 43 H 9.720783 11.144199 13.114228 11.544345 9.240907 44 H 6.057812 7.089671 9.035806 8.288365 6.108154 45 H 4.862718 5.513356 7.320666 6.657544 4.598267 46 H 5.800488 6.886162 8.469131 6.398733 4.061183 47 H 5.352220 6.962541 8.868293 7.552901 5.162282 48 H 6.692207 8.111072 9.929688 8.105306 5.719413 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970747 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490856 6.388983 6.052362 4.763453 4.409806 47 H 4.893709 6.871960 5.985337 4.911937 4.828098 48 H 3.557461 5.133459 4.547528 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715891269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 -0.000007 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2018 74. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000485 0.000000090 2 9 0.000000306 0.000000930 0.000000533 3 9 -0.000000151 0.000000522 0.000000034 4 8 -0.000000079 -0.000000011 -0.000000080 5 7 0.000000513 -0.000000193 0.000000341 6 7 0.000000594 -0.000000448 0.000000410 7 7 0.000000805 -0.000000415 0.000000599 8 7 -0.000000198 0.000000044 -0.000000063 9 7 -0.000000473 -0.000001822 -0.000000907 10 6 0.000000648 -0.000000533 0.000000289 11 6 0.000000727 0.000000163 0.000000602 12 6 0.000000276 0.000000076 0.000000357 13 6 0.000000114 0.000000290 0.000000164 14 6 -0.000000095 0.000000490 0.000000063 15 6 -0.000000400 0.000000688 -0.000000140 16 6 -0.000000070 0.000000267 -0.000000010 17 6 -0.000000034 0.000000070 -0.000000103 18 6 -0.000000220 -0.000000177 -0.000000189 19 6 -0.000000475 -0.000001501 -0.000000830 20 6 -0.000000231 -0.000000489 -0.000000389 21 6 -0.000000158 -0.000000703 -0.000000332 22 6 -0.000000205 -0.000001041 -0.000000496 23 6 -0.000000375 -0.000001174 -0.000000662 24 6 -0.000000449 -0.000000987 -0.000000621 25 6 -0.000000359 -0.000000670 -0.000000475 26 6 0.000000022 0.000000552 0.000000222 27 6 -0.000000013 0.000000411 0.000000084 28 6 -0.000000017 0.000000626 0.000000123 29 6 0.000000063 0.000000940 0.000000347 30 6 0.000000226 0.000001011 0.000000496 31 6 0.000000208 0.000000833 0.000000322 32 1 0.000000687 -0.000000859 0.000000340 33 1 0.000000700 0.000000208 0.000000651 34 1 -0.000000128 -0.000000078 -0.000000123 35 1 -0.000000001 0.000000760 0.000000229 36 1 -0.000000108 0.000000042 -0.000000076 37 1 -0.000000079 -0.000000568 -0.000000215 38 1 -0.000000182 -0.000001166 -0.000000492 39 1 -0.000000550 -0.000001121 -0.000000770 40 1 -0.000000425 -0.000000525 -0.000000498 41 1 -0.000000140 0.000000186 -0.000000069 42 1 0.000000099 0.000001070 0.000000394 43 1 0.000000322 0.000001243 0.000000620 44 1 0.000000482 0.000000366 0.000000495 45 1 0.000000366 0.000000028 0.000000312 46 1 -0.000000528 0.000000484 -0.000000299 47 1 -0.000000524 0.000000831 -0.000000195 48 1 -0.000000403 0.000000870 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= -3.91D-11 DEPred=-3.52D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00243 0.00295 0.00350 0.00370 0.00803 Eigenvalues --- 0.00967 0.01110 0.01292 0.01356 0.01642 Eigenvalues --- 0.01813 0.01885 0.02033 0.02115 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02216 0.02224 Eigenvalues --- 0.02237 0.02238 0.02246 0.02258 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02327 0.02394 Eigenvalues --- 0.02465 0.02507 0.02552 0.03226 0.04398 Eigenvalues --- 0.04640 0.04926 0.05148 0.05439 0.05517 Eigenvalues --- 0.05608 0.05968 0.06564 0.06702 0.06965 Eigenvalues --- 0.07332 0.08452 0.08514 0.09561 0.12663 Eigenvalues --- 0.15193 0.15548 0.15743 0.15957 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16038 0.16049 0.16202 0.16952 0.17314 Eigenvalues --- 0.18817 0.19359 0.20830 0.21997 0.22045 Eigenvalues --- 0.22361 0.22973 0.23232 0.23322 0.23689 Eigenvalues --- 0.24044 0.24369 0.24570 0.24842 0.24990 Eigenvalues --- 0.24998 0.25146 0.25754 0.25851 0.26271 Eigenvalues --- 0.27470 0.29046 0.29562 0.30185 0.30546 Eigenvalues --- 0.31852 0.32987 0.33973 0.34565 0.34643 Eigenvalues --- 0.34709 0.34887 0.34955 0.35061 0.35488 Eigenvalues --- 0.35534 0.35565 0.35584 0.35602 0.35625 Eigenvalues --- 0.35771 0.35931 0.36067 0.36245 0.36444 Eigenvalues --- 0.38513 0.40460 0.40521 0.42374 0.42701 Eigenvalues --- 0.43169 0.43604 0.45660 0.46095 0.46655 Eigenvalues --- 0.47022 0.47067 0.47266 0.47576 0.47780 Eigenvalues --- 0.48273 0.48632 0.49665 0.51317 0.52066 Eigenvalues --- 0.52607 0.53084 0.54017 0.55723 0.59908 Eigenvalues --- 0.64520 0.66776 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.39763687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43132857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 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0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.043815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926612 6.672203 2 9 0 -1.993582 10.817234 2.821823 3 9 0 2.363547 9.382189 -0.058457 4 8 0 1.085032 8.419803 4.465503 5 7 0 1.126381 11.195094 5.090718 6 7 0 2.138355 10.916553 5.943567 7 7 0 2.709307 12.614138 4.570789 8 7 0 -0.491439 7.381724 6.489785 9 7 0 3.767684 4.254607 11.992262 10 6 0 3.059542 11.790714 5.592832 11 6 0 1.488253 12.206434 4.283100 12 6 0 -0.102299 10.427914 5.114145 13 6 0 -0.055355 9.191512 4.177613 14 6 0 -1.350357 8.337797 4.372576 15 6 0 -1.366087 7.115838 3.443476 16 6 0 -1.476983 7.878975 5.802320 17 6 0 -2.193301 7.229912 8.033607 18 6 0 -0.873911 7.013871 7.765440 19 6 0 2.984732 4.723044 11.280284 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114389 6.372646 10.060455 22 6 0 0.817963 5.811176 10.914694 23 6 0 2.013822 5.303008 10.398431 24 6 0 2.264740 5.363677 9.025158 25 6 0 1.323225 5.924319 8.178946 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176739 9.297969 1.963414 28 6 0 1.279859 9.738291 0.655712 29 6 0 0.315434 10.527902 0.056545 30 6 0 -0.796428 10.886755 0.807886 31 6 0 -0.896782 10.445711 2.113905 32 1 0 4.015541 11.841481 6.094882 33 1 0 0.838746 12.610018 3.519890 34 1 0 0.919198 7.979477 5.321645 35 1 0 -2.207798 8.972040 4.139013 36 1 0 -2.743516 7.004445 8.934298 37 1 0 -1.027601 6.783579 10.475243 38 1 0 0.628521 5.771672 11.980930 39 1 0 3.192398 4.969833 8.626551 40 1 0 1.512482 5.966237 7.113614 41 1 0 1.953123 8.682000 2.395799 42 1 0 0.435097 10.851223 -0.970229 43 1 0 -1.586108 11.502903 0.395101 44 1 0 -0.929112 11.081866 4.838006 45 1 0 -0.242586 10.104493 6.144838 46 1 0 -0.482446 6.499391 3.616578 47 1 0 -2.255718 6.510051 3.627333 48 1 0 -1.374937 7.425205 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479485 3.876189 5.597429 2.845144 0.000000 6 N 5.970024 5.179581 6.199136 3.086733 1.352415 7 N 7.663355 5.329626 5.656409 4.499089 2.188530 8 N 2.551466 5.245294 7.418375 2.767776 4.372245 9 N 9.342498 12.663223 13.171315 9.010970 10.137956 10 C 7.248483 5.844675 6.182433 4.066030 2.084225 11 C 6.630716 4.023480 5.252773 3.812405 1.343877 12 C 4.117042 2.997210 5.824925 2.421363 1.448713 13 C 4.044882 2.870169 4.881776 1.406733 2.498920 14 C 2.846840 2.994359 5.875194 2.438541 3.848910 15 C 3.698410 3.805329 5.595538 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275573 17 C 1.718592 6.330203 9.533030 4.989456 5.950089 18 C 2.540229 6.337081 8.792238 4.087014 5.351442 19 C 8.188027 11.552849 12.274386 7.982238 9.146126 20 C 3.985085 7.619673 9.494320 4.760995 6.050219 21 C 4.700177 8.699629 10.843888 6.077249 7.035183 22 C 6.072748 9.922700 11.642638 6.961920 7.937279 23 C 6.758696 10.191711 11.229806 6.765848 7.979727 24 C 6.291632 9.292791 9.933291 5.614451 7.126086 25 C 4.977397 7.977505 8.994106 4.480383 6.112034 26 C 5.272498 2.370360 3.620481 2.359772 3.015004 27 C 6.427274 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142536 30 C 6.921642 2.343918 3.605512 4.796239 4.704776 31 C 5.608275 1.357258 4.059555 3.682649 3.676436 32 H 8.034934 6.918928 6.829406 4.790683 3.126245 33 H 6.814252 3.423954 5.054550 4.302644 2.133599 34 H 4.124314 4.773496 5.744497 0.976916 3.230549 35 H 2.846436 2.277195 6.219660 3.354741 4.118794 36 H 2.454007 7.243074 10.611570 6.052367 6.878281 37 H 4.423934 8.705075 11.367124 6.577037 7.286578 38 H 6.769691 10.780648 12.688302 7.981393 8.782733 39 H 7.115330 9.735572 9.776771 5.801517 7.451470 40 H 4.919004 7.365062 7.989471 3.635270 5.619798 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865946 4.503254 2.590041 5.990109 6.109927 43 H 7.357136 2.554438 4.505876 5.762696 5.431497 44 H 4.185120 2.295240 6.140510 3.358886 2.074062 45 H 3.535572 3.823143 6.767165 2.724136 2.043196 46 H 4.195045 4.643160 5.469560 2.620237 5.177938 47 H 3.434916 4.389691 6.570528 3.938311 5.960682 48 H 4.593048 3.474048 4.882170 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439503 6.426934 0.000000 9 N 9.144558 11.228543 7.628646 0.000000 10 C 1.317482 1.358406 5.731770 9.911966 0.000000 11 C 2.200812 1.319075 5.662726 11.307454 2.087384 12 C 2.438696 3.602768 3.364980 10.019729 3.476148 13 C 3.302533 4.417274 2.968441 10.002869 4.296659 14 C 4.614012 5.899767 2.476770 10.046213 5.732266 15 C 5.742560 6.936207 3.180519 10.374198 6.786780 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059937 8.063285 2.302774 7.749628 7.372290 18 C 5.255843 7.376194 1.381629 6.857402 6.558240 19 C 8.219273 10.361590 6.488546 1.157307 9.072191 20 C 5.629149 7.863273 2.467350 5.383864 6.848489 21 C 6.532282 8.778720 3.729624 4.825812 7.706423 22 C 7.247097 9.492240 4.874524 3.504984 8.312747 23 C 7.167510 9.375379 5.086739 2.591423 8.141108 24 C 6.351897 8.521046 4.254075 3.506078 7.329350 25 C 5.530257 7.726169 2.875813 4.827494 6.642090 26 C 4.028891 4.377161 4.428329 11.341605 4.662746 27 C 4.402969 4.488222 5.190650 11.520689 4.788674 28 C 5.485137 5.063757 6.536613 12.836566 5.635146 29 C 6.175040 5.519185 7.206667 13.918822 6.306766 30 C 5.915155 5.425261 6.682981 13.780666 6.211389 31 C 4.909181 4.872599 5.357298 12.556630 5.437322 32 H 2.098146 2.150839 6.352815 9.612553 1.081002 33 H 3.229708 2.145554 6.158305 12.254495 3.146472 34 H 3.240300 5.024774 1.926592 8.153874 4.379514 35 H 5.091816 6.134266 3.316794 10.937736 6.148446 36 H 6.934098 8.957798 3.345121 7.701199 8.230993 37 H 6.902234 9.100686 4.065602 5.629547 8.100251 38 H 8.074599 10.298505 5.830888 3.486540 9.107498 39 H 6.608546 8.667063 4.894246 3.488626 7.466291 40 H 5.125071 7.217544 2.531495 5.640640 6.215360 41 H 4.196927 4.556764 4.942400 10.723178 4.594484 42 H 7.120810 6.243619 8.279354 14.921383 7.130507 43 H 6.708271 6.092766 7.438251 14.686559 6.977199 44 H 3.264804 3.956937 4.075657 10.947818 4.120872 45 H 2.523654 4.182059 2.755792 9.192160 3.748613 46 H 5.638687 6.963328 3.005646 9.656850 6.667035 47 H 6.640036 7.924737 3.473633 10.551798 7.746004 48 H 6.091839 6.952065 4.187233 11.338752 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976647 2.526549 1.506890 2.481697 17 C 7.237812 4.808614 4.825700 3.916773 4.665469 18 C 6.683504 4.390950 4.276057 3.673052 4.351093 19 C 10.353799 8.949668 8.925092 8.920530 9.277427 20 C 7.387544 5.362560 5.286356 4.937423 5.489181 21 C 8.365368 6.396196 6.523598 6.143403 6.775212 22 C 9.237243 7.470443 7.587992 7.340622 7.892485 23 C 9.237466 7.659393 7.622371 7.539136 7.942389 24 C 8.361421 6.822418 6.598018 6.600063 6.885357 25 C 7.393903 5.630940 5.346559 5.240359 5.574656 26 C 3.312228 2.515428 1.525467 2.537262 2.998428 27 C 3.733249 3.583269 2.536151 3.621078 3.663091 28 C 4.392391 4.718428 3.805988 4.763874 4.652946 29 C 4.696460 5.075807 4.348174 5.118549 5.093230 30 C 4.363305 4.385911 3.844229 4.417131 4.635802 31 C 3.673411 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222112 6.635888 7.636987 33 H 1.080384 2.861607 3.594190 4.875564 5.920569 34 H 4.389711 2.661081 1.930696 2.485961 3.081544 35 H 4.913538 2.739266 2.163947 1.091797 2.153540 36 H 8.161017 5.769726 5.885196 4.952578 5.662054 37 H 8.606945 6.548185 6.812015 6.305736 7.047745 38 H 10.069850 8.328711 8.547207 8.269704 8.869801 39 H 8.610346 7.278919 6.939994 7.076447 7.228374 40 H 6.852186 5.148976 4.634718 4.618813 4.803921 41 H 4.024878 3.829148 2.732845 3.865114 3.816758 42 H 5.526591 6.122712 5.430973 6.168527 6.056249 43 H 5.006315 5.062279 4.689683 5.088593 5.346712 44 H 2.723275 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074392 4.221434 2.782926 2.168994 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292239 6.769296 27 C 4.877805 7.244396 6.563975 10.535788 7.381047 28 C 6.127381 8.531596 7.912611 11.871849 8.758437 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869776 8.217956 7.963215 12.726335 9.094280 31 C 4.530913 6.860408 6.611952 11.482054 7.765375 32 H 6.779001 7.973390 7.071303 8.866966 7.150487 33 H 5.740631 7.649346 7.230128 11.270906 8.083608 34 H 2.445983 4.195740 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742199 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021951 2.686501 4.590662 2.147846 41 H 4.900496 7.147466 6.293475 9.781187 6.924262 42 H 7.639223 10.054424 9.630716 13.933064 10.621333 43 H 6.510205 8.773477 8.659130 13.614193 9.865134 44 H 3.389479 5.162130 5.012135 9.861832 6.124753 45 H 2.567875 3.954233 3.546388 8.108537 4.479412 46 H 2.769445 4.792789 4.198928 8.597041 5.102468 47 H 2.685322 4.465125 4.391715 9.445812 5.586981 48 H 3.436884 5.699001 5.407385 10.257689 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073287 9.029015 7.928277 6.721080 27 C 8.705550 9.613109 9.370695 8.156630 7.073599 28 C 10.085667 10.994648 10.729912 9.494991 8.434886 29 C 10.841085 11.849027 11.710621 10.531145 9.390527 30 C 10.317577 11.424331 11.447895 10.363334 9.135164 31 C 8.963797 10.093224 10.176069 9.142631 7.883916 32 H 7.917717 8.355817 8.079544 7.322142 6.826762 33 H 9.088029 10.045288 10.103837 9.211454 8.163338 34 H 5.109456 5.999499 5.842555 4.729577 3.542750 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929114 4.246173 5.260308 5.270958 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061004 8.686966 7.420025 6.437884 42 H 11.917869 12.915110 12.748392 11.548529 10.429312 43 H 11.041040 12.199883 12.307104 11.269294 10.008648 44 H 7.079159 8.231560 8.542505 7.773712 6.544859 45 H 5.410654 6.504527 6.799904 6.087550 4.905427 46 H 6.455624 7.444945 7.325040 6.171678 4.940279 47 H 6.781536 7.939873 8.095288 7.133388 5.819716 48 H 7.837385 8.942266 8.944801 7.837661 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441424 7.202624 7.212411 33 H 3.159421 3.675122 4.079817 4.074778 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308958 8.319968 9.601898 10.029278 9.214231 37 H 8.332922 9.145080 10.510845 11.152262 10.504631 38 H 10.048671 10.634187 12.017440 12.841756 12.370589 39 H 8.152608 8.197135 9.483157 10.611977 10.585472 40 H 5.907128 6.143103 7.482446 8.487870 8.324949 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128455 5.422336 46 H 3.319676 3.649367 4.728944 5.435011 5.218841 47 H 4.008405 4.724709 5.634924 5.958563 5.406880 48 H 2.672290 3.194736 3.928177 4.238167 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010021 4.969376 0.000000 35 H 2.826930 7.126645 4.785355 3.487391 0.000000 36 H 7.859421 8.783168 8.577346 5.236165 5.210872 37 H 9.129091 8.378736 9.263238 5.637355 6.806617 38 H 11.024127 9.108240 10.881009 7.021750 8.932118 39 H 9.440402 7.369291 9.486310 5.014758 8.081941 40 H 7.132134 6.466963 7.583442 2.759760 5.632370 41 H 3.363347 5.283853 4.234943 3.181684 4.520639 42 H 3.383818 7.982230 4.839160 6.933178 6.051494 43 H 2.132395 7.998788 4.107302 6.554534 4.561649 44 H 2.797582 5.158134 2.682909 3.643483 2.564175 45 H 4.097905 4.599051 3.786460 2.557945 3.027844 46 H 4.243011 7.410250 6.252572 2.657539 3.060027 47 H 4.430191 8.593116 6.840823 3.887158 2.515055 48 H 3.071199 7.888897 5.748343 3.758126 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744079 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818511 10.104421 7.357870 5.461439 42 H 11.090579 12.234543 13.913008 11.588427 9.506439 43 H 9.720782 11.144200 13.114229 11.544344 9.240906 44 H 6.057807 7.089669 9.035803 8.288356 6.108145 45 H 4.862719 5.513359 7.320665 6.657533 4.598256 46 H 5.800488 6.886163 8.469133 6.398738 4.061189 47 H 5.352219 6.962540 8.868293 7.552908 5.162289 48 H 6.692207 8.111072 9.929689 8.105310 5.719417 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490857 6.388985 6.052364 4.763452 4.409806 47 H 4.893709 6.871961 5.985338 4.911935 4.828100 48 H 3.557460 5.133460 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714515187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 -0.000002 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000458 0.000000099 2 9 0.000000313 0.000000908 0.000000552 3 9 -0.000000167 0.000000534 0.000000058 4 8 -0.000000022 -0.000000018 -0.000000051 5 7 0.000000327 -0.000000036 0.000000345 6 7 0.000000799 -0.000000480 0.000000556 7 7 0.000000583 -0.000000530 0.000000680 8 7 -0.000000123 -0.000000074 -0.000000102 9 7 -0.000000518 -0.000001787 -0.000000967 10 6 0.000000602 -0.000000445 0.000000321 11 6 0.000001060 0.000000147 0.000000287 12 6 0.000000198 0.000000023 0.000000340 13 6 0.000000111 0.000000249 0.000000176 14 6 -0.000000117 0.000000532 0.000000053 15 6 -0.000000413 0.000000694 -0.000000136 16 6 -0.000000159 0.000000382 -0.000000046 17 6 -0.000000082 0.000000045 -0.000000088 18 6 -0.000000202 -0.000000106 -0.000000114 19 6 -0.000000310 -0.000001607 -0.000000667 20 6 -0.000000249 -0.000000504 -0.000000366 21 6 -0.000000183 -0.000000645 -0.000000370 22 6 -0.000000305 -0.000000979 -0.000000447 23 6 -0.000000401 -0.000001162 -0.000000697 24 6 -0.000000432 -0.000001008 -0.000000750 25 6 -0.000000407 -0.000000680 -0.000000489 26 6 -0.000000034 0.000000577 0.000000244 27 6 0.000000027 0.000000395 0.000000078 28 6 0.000000031 0.000000618 0.000000072 29 6 0.000000030 0.000000947 0.000000358 30 6 0.000000227 0.000000990 0.000000489 31 6 0.000000182 0.000000861 0.000000308 32 1 0.000000675 -0.000000866 0.000000370 33 1 0.000000705 0.000000177 0.000000654 34 1 -0.000000120 -0.000000080 -0.000000121 35 1 -0.000000001 0.000000757 0.000000218 36 1 -0.000000097 0.000000032 -0.000000096 37 1 -0.000000047 -0.000000570 -0.000000213 38 1 -0.000000175 -0.000001164 -0.000000461 39 1 -0.000000528 -0.000001133 -0.000000768 40 1 -0.000000420 -0.000000528 -0.000000502 41 1 -0.000000136 0.000000189 -0.000000055 42 1 0.000000103 0.000001065 0.000000395 43 1 0.000000325 0.000001236 0.000000623 44 1 0.000000463 0.000000411 0.000000468 45 1 0.000000352 -0.000000013 0.000000340 46 1 -0.000000506 0.000000476 -0.000000293 47 1 -0.000000509 0.000000846 -0.000000189 48 1 -0.000000401 0.000000871 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000062 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= -1.86D-11 DEPred=-1.04D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00302 0.00355 0.00424 0.00798 Eigenvalues --- 0.00975 0.01116 0.01276 0.01345 0.01638 Eigenvalues --- 0.01813 0.01889 0.02030 0.02115 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02216 0.02223 Eigenvalues --- 0.02236 0.02238 0.02246 0.02258 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02327 0.02390 Eigenvalues --- 0.02469 0.02505 0.02551 0.03228 0.04389 Eigenvalues --- 0.04656 0.04921 0.05139 0.05422 0.05516 Eigenvalues --- 0.05606 0.05969 0.06438 0.06701 0.06952 Eigenvalues --- 0.07451 0.08437 0.08522 0.09558 0.12724 Eigenvalues --- 0.15079 0.15500 0.15734 0.15953 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16032 0.16047 0.16206 0.16943 0.17315 Eigenvalues --- 0.18793 0.19366 0.20815 0.22023 0.22074 Eigenvalues --- 0.22436 0.22970 0.23208 0.23315 0.23682 Eigenvalues --- 0.24033 0.24346 0.24624 0.24864 0.24988 Eigenvalues --- 0.25004 0.25159 0.25759 0.25851 0.26275 Eigenvalues --- 0.27448 0.29012 0.29553 0.30178 0.30537 Eigenvalues --- 0.31838 0.32987 0.33935 0.34553 0.34646 Eigenvalues --- 0.34710 0.34899 0.34962 0.35057 0.35484 Eigenvalues --- 0.35533 0.35564 0.35583 0.35602 0.35623 Eigenvalues --- 0.35766 0.35928 0.36069 0.36240 0.36438 Eigenvalues --- 0.38567 0.40436 0.40631 0.42339 0.42667 Eigenvalues --- 0.43103 0.43639 0.45760 0.46096 0.46625 Eigenvalues --- 0.46934 0.47096 0.47263 0.47560 0.47862 Eigenvalues --- 0.48261 0.48630 0.49641 0.51493 0.52107 Eigenvalues --- 0.52606 0.53095 0.54007 0.55721 0.59907 Eigenvalues --- 0.64496 0.66742 1.30633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.88963005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37420970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.299248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977358 7.926615 6.672206 2 9 0 -1.993595 10.817221 2.821808 3 9 0 2.363552 9.382192 -0.058454 4 8 0 1.085030 8.419820 4.465510 5 7 0 1.126372 11.195098 5.090728 6 7 0 2.138315 10.916571 5.943619 7 7 0 2.709328 12.614114 4.570815 8 7 0 -0.491438 7.381729 6.489784 9 7 0 3.767693 4.254594 11.992244 10 6 0 3.059521 11.790717 5.592895 11 6 0 1.488282 12.206412 4.283094 12 6 0 -0.102314 10.427928 5.114136 13 6 0 -0.055360 9.191520 4.177611 14 6 0 -1.350359 8.337800 4.372575 15 6 0 -1.366083 7.115840 3.443477 16 6 0 -1.476983 7.878980 5.802320 17 6 0 -2.193297 7.229915 8.033609 18 6 0 -0.873907 7.013876 7.765440 19 6 0 2.984740 4.723035 11.280268 20 6 0 0.121521 6.431389 8.682715 21 6 0 -0.114369 6.372672 10.060455 22 6 0 0.817984 5.811198 10.914691 23 6 0 2.013829 5.303003 10.398419 24 6 0 2.264732 5.363651 9.025143 25 6 0 1.323217 5.924297 8.178934 26 6 0 0.067492 9.650294 2.727962 27 6 0 1.176739 9.297974 1.963415 28 6 0 1.279859 9.738290 0.655711 29 6 0 0.315431 10.527892 0.056538 30 6 0 -0.796436 10.886741 0.807874 31 6 0 -0.896790 10.445703 2.113894 32 1 0 4.015502 11.841490 6.094978 33 1 0 0.838805 12.609980 3.519850 34 1 0 0.919195 7.979496 5.321652 35 1 0 -2.207802 8.972039 4.139011 36 1 0 -2.743509 7.004446 8.934301 37 1 0 -1.027569 6.783626 10.475247 38 1 0 0.628554 5.771711 11.980929 39 1 0 3.192379 4.969787 8.626530 40 1 0 1.512462 5.966198 7.113600 41 1 0 1.953126 8.682013 2.395806 42 1 0 0.435094 10.851208 -0.970238 43 1 0 -1.586119 11.502881 0.395084 44 1 0 -0.929118 11.081884 4.837978 45 1 0 -0.242622 10.104515 6.144828 46 1 0 -0.482439 6.499398 3.616579 47 1 0 -2.255711 6.510048 3.627336 48 1 0 -1.374936 7.425205 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649276 4.234055 4.798648 0.000000 5 N 5.479477 3.876208 5.597438 2.845132 0.000000 6 N 5.969991 5.179600 6.199188 3.086743 1.352415 7 N 7.663348 5.329665 5.656413 4.499059 2.188530 8 N 2.551466 5.245296 7.418371 2.767773 4.372236 9 N 9.342497 12.663230 13.171301 9.010966 10.137953 10 C 7.248456 5.844707 6.182484 4.066024 2.084225 11 C 6.630721 4.023515 5.252747 3.812370 1.343878 12 C 4.117042 2.997209 5.824924 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498920 14 C 2.846841 2.994356 5.875195 2.438542 3.848909 15 C 3.698413 3.805321 5.595538 2.958525 5.056295 16 C 1.734963 4.217061 7.166452 2.939980 4.275566 17 C 1.718592 6.330207 9.533029 4.989452 5.950078 18 C 2.540228 6.337084 8.792233 4.087010 5.351431 19 C 8.188026 11.552856 12.274373 7.982233 9.146122 20 C 3.985085 7.619677 9.494313 4.760990 6.050209 21 C 4.700179 8.699628 10.843875 6.077235 7.035156 22 C 6.072750 9.922701 11.642623 6.961908 7.937256 23 C 6.758695 10.191717 11.229794 6.765843 7.979721 24 C 6.291630 9.292801 9.933285 5.614456 7.126097 25 C 4.977394 7.977515 8.994103 4.480389 6.112046 26 C 5.272499 2.370360 3.620481 2.359772 3.015014 27 C 6.427275 3.618835 2.345969 2.653308 3.658101 28 C 7.589748 4.070819 1.345819 4.036197 4.670677 29 C 7.834294 3.614143 2.349607 4.947250 5.142554 30 C 6.921645 2.343918 3.605512 4.796240 4.704797 31 C 5.608277 1.357258 4.059555 3.682650 3.676455 32 H 8.034895 6.918961 6.829481 4.790684 3.126245 33 H 6.814276 3.423994 5.054475 4.302596 2.133599 34 H 4.124308 4.773495 5.744498 0.976917 3.230534 35 H 2.846438 2.277193 6.219663 3.354742 4.118795 36 H 2.454007 7.243079 10.611568 6.052363 6.878270 37 H 4.423937 8.705070 11.367106 6.577017 7.286536 38 H 6.769694 10.780647 12.688283 7.981377 8.782700 39 H 7.115327 9.735585 9.776769 5.801529 7.451495 40 H 4.918998 7.365076 7.989476 3.635291 5.619828 41 H 6.570229 4.507461 2.584974 2.259648 3.776470 42 H 8.865948 4.503254 2.590041 5.990110 6.109946 43 H 7.357139 2.554438 4.505876 5.762697 5.431520 44 H 4.185141 2.295235 6.140495 3.358886 2.074064 45 H 3.535556 3.823129 6.767171 2.724145 2.043195 46 H 4.195048 4.643151 5.469555 2.620241 5.177933 47 H 3.434919 4.389684 6.570529 3.938314 5.960680 48 H 4.593049 3.474037 4.882172 3.364404 5.265409 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439482 6.426912 0.000000 9 N 9.144543 11.228505 7.628645 0.000000 10 C 1.317482 1.358405 5.731744 9.911928 0.000000 11 C 2.200813 1.319075 5.662714 11.307436 2.087384 12 C 2.438695 3.602768 3.364989 10.019749 3.476148 13 C 3.302544 4.417268 2.968442 10.002872 4.296666 14 C 4.614010 5.899765 2.476769 10.046211 5.732265 15 C 5.742567 6.936201 3.180517 10.374189 6.786784 16 C 4.724119 6.439201 1.300448 8.885828 5.993781 17 C 6.059897 8.063267 2.302774 7.749627 7.372251 18 C 5.255810 7.376169 1.381628 6.857401 6.558202 19 C 8.219255 10.361551 6.488545 1.157307 9.072152 20 C 5.629118 7.863241 2.467350 5.383863 6.848447 21 C 6.532223 8.778668 3.729621 4.825812 7.706354 22 C 7.247045 9.492187 4.874521 3.504984 8.312680 23 C 7.167488 9.375342 5.086738 2.591423 8.141067 24 C 6.351905 8.521028 4.254075 3.506078 7.329338 25 C 5.530264 7.726156 2.875814 4.827494 6.642080 26 C 4.028923 4.377172 4.428328 11.341604 4.662777 27 C 4.403011 4.488223 5.190647 11.520682 4.788711 28 C 5.485186 5.063772 6.536610 12.836557 5.635196 29 C 6.175087 5.519218 7.206665 13.918816 6.306822 30 C 5.915195 5.425304 6.682981 13.780666 6.211441 31 C 4.909213 4.872633 5.357299 12.556632 5.437362 32 H 2.098146 2.150840 6.352782 9.612499 1.081002 33 H 3.229708 2.145554 6.158300 12.254481 3.146472 34 H 3.240295 5.024741 1.926588 8.153872 4.379495 35 H 5.091812 6.134275 3.316794 10.937737 6.148448 36 H 6.934054 8.957780 3.345121 7.701198 8.230950 37 H 6.902153 9.100622 4.065598 5.629548 8.100163 38 H 8.074532 10.298441 5.830885 3.486540 9.107415 39 H 6.608579 8.667059 4.894247 3.488626 7.466304 40 H 5.125109 7.217550 2.531499 5.640640 6.215381 41 H 4.196966 4.556745 4.942396 10.723166 4.594511 42 H 7.120860 6.243656 8.279352 14.921376 7.130568 43 H 6.708309 6.092818 7.438252 14.686561 6.977252 44 H 3.264799 3.956943 4.075681 10.947851 4.120871 45 H 2.523644 4.182059 2.755806 9.192196 3.748607 46 H 5.638695 6.963311 3.005643 9.656838 6.667035 47 H 6.640036 7.924733 3.473628 10.551784 7.746004 48 H 6.091856 6.952067 4.187231 11.338743 6.995392 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388736 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896294 3.918946 2.562303 1.535141 0.000000 16 C 5.461457 2.976651 2.526550 1.506891 2.481698 17 C 7.237811 4.808619 4.825700 3.916774 4.665470 18 C 6.683494 4.390959 4.276057 3.673052 4.351092 19 C 10.353780 8.949687 8.925094 8.920528 9.277417 20 C 7.387530 5.362573 5.286357 4.937422 5.489176 21 C 8.365340 6.396196 6.523591 6.143401 6.775211 22 C 9.237215 7.470448 7.587987 7.340620 7.892482 23 C 9.237449 7.659411 7.622372 7.539135 7.942381 24 C 8.361416 6.822447 6.598028 6.600063 6.885345 25 C 7.393902 5.630970 5.346569 5.240360 5.574645 26 C 3.312223 2.515427 1.525467 2.537262 2.998426 27 C 3.733227 3.583268 2.536151 3.621079 3.663091 28 C 4.392377 4.718427 3.805988 4.763875 4.652944 29 C 4.696465 5.075805 4.348174 5.118548 5.093225 30 C 4.363327 4.385910 3.844229 4.417129 4.635795 31 C 3.673430 3.103700 2.557324 3.122598 3.616077 32 H 3.130963 4.462804 5.222121 6.635886 7.636994 33 H 1.080384 2.861608 3.594168 4.875562 5.920552 34 H 4.389679 2.661083 1.930696 2.485961 3.081548 35 H 4.913549 2.739263 2.163947 1.091797 2.153540 36 H 8.161019 5.769732 5.885196 4.952579 5.662054 37 H 8.606909 6.548172 6.812001 6.305732 7.047748 38 H 10.069815 8.328708 8.547199 8.269701 8.869800 39 H 8.610350 7.278958 6.940009 7.076448 7.228358 40 H 6.852198 5.149019 4.634738 4.618815 4.803905 41 H 4.024839 3.829148 2.732846 3.865115 3.816760 42 H 5.526597 6.122710 5.430973 6.168527 6.056244 43 H 5.006348 5.062277 4.689683 5.088592 5.346704 44 H 2.723285 1.089737 2.184723 2.814968 4.226710 45 H 3.298493 1.089316 2.176825 2.736648 4.182300 46 H 6.074372 4.221436 2.782925 2.168994 1.091234 47 H 6.848070 4.711420 3.512071 2.171571 1.091891 48 H 5.883461 4.244815 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452056 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933569 3.763130 2.452426 2.418817 25 C 4.160553 3.753882 2.487069 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292238 6.769295 27 C 4.877804 7.244395 6.563973 10.535781 7.381042 28 C 6.127381 8.531596 7.912609 11.871841 8.758432 29 C 6.575978 8.989106 8.555115 12.914863 9.551433 30 C 5.869776 8.217958 7.963216 12.726335 9.094280 31 C 4.530913 6.860411 6.611953 11.482056 7.765377 32 H 6.778977 7.973337 7.071253 8.866911 7.150431 33 H 5.740636 7.649363 7.230131 11.270893 8.083604 34 H 2.445979 4.195734 3.181153 7.097614 3.785454 35 H 2.120253 4.266509 4.331820 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742206 2.723910 4.581781 2.158159 38 H 6.859233 5.066611 4.644428 2.672500 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401412 40 H 3.783513 4.021945 2.686499 4.590662 2.147846 41 H 4.900495 7.147463 6.293470 9.781176 6.924255 42 H 7.639223 10.054425 9.630715 13.933058 10.621329 43 H 6.510206 8.773481 8.659132 13.614195 9.865136 44 H 3.389500 5.162157 5.012162 9.861863 6.124782 45 H 2.567871 3.954231 3.546399 8.108572 4.479434 46 H 2.769445 4.792791 4.198926 8.597030 5.102463 47 H 2.685321 4.465125 4.391711 9.445799 5.586974 48 H 3.436884 5.699001 5.407384 10.257681 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033763 9.073281 9.029014 7.928282 6.721086 27 C 8.705539 9.613097 9.370688 8.156630 7.073600 28 C 10.085656 10.994637 10.729904 9.494989 8.434886 29 C 10.841076 11.849018 11.710616 10.531146 9.390529 30 C 10.317572 11.424326 11.447894 10.363338 9.135169 31 C 8.963793 10.093221 10.176071 9.142638 7.883923 32 H 7.917627 8.355727 8.079487 7.322122 6.826745 33 H 9.088018 10.045275 10.103826 9.211449 8.163337 34 H 5.109442 5.999487 5.842551 4.729583 3.542758 35 H 6.797255 8.065738 8.394295 7.543097 6.170721 36 H 2.929120 4.246177 5.260307 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867662 3.403146 2.153974 1.083766 2.145973 40 H 3.390539 3.867120 3.388397 2.140787 1.082823 41 H 8.267674 9.060989 8.686956 7.420022 6.437884 42 H 11.917860 12.915101 12.748386 11.548528 10.429313 43 H 11.041037 12.199881 12.307105 11.269300 10.008654 44 H 7.079178 8.231582 8.542535 7.773752 6.544899 45 H 5.410660 6.504541 6.799936 6.087596 4.905472 46 H 6.455623 7.444941 7.325030 6.171663 4.940265 47 H 6.781537 7.939869 8.095276 7.133368 5.819697 48 H 7.837384 8.942263 8.944794 7.837650 6.554610 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383692 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377624 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632488 5.621197 6.441492 7.202696 7.212472 33 H 3.159390 3.675060 4.079757 4.074744 3.605325 34 H 3.200655 3.616969 4.999444 5.880500 5.636457 35 H 2.761892 4.036653 4.988416 5.045192 4.093227 36 H 7.308959 8.319968 9.601898 10.029280 9.214235 37 H 8.332909 9.145064 10.510830 11.152250 10.504622 38 H 10.048662 10.634172 12.017425 12.841745 12.370582 39 H 8.152618 8.197140 9.483159 10.611980 10.585480 40 H 5.907142 6.143113 7.482453 8.487877 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737673 3.984982 4.916928 4.971718 4.037007 45 H 3.460847 4.488798 5.708106 6.128453 5.422330 46 H 3.319670 3.649363 4.728938 5.435002 5.218831 47 H 4.008403 4.724709 5.634923 5.958560 5.406875 48 H 2.672288 3.194738 3.928177 4.238162 3.852582 31 32 33 34 35 31 C 0.000000 32 H 6.475172 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010005 4.969339 0.000000 35 H 2.826930 7.126645 4.785372 3.487390 0.000000 36 H 7.859425 8.783108 8.577369 5.236158 5.210874 37 H 9.129082 8.378623 9.263223 5.637334 6.806614 38 H 11.024121 9.108131 10.880992 7.021735 8.932116 39 H 9.440412 7.369301 9.486308 5.014772 8.081943 40 H 7.132146 6.466982 7.583448 2.759785 5.632373 41 H 3.363347 5.283897 4.234868 3.181685 4.520642 42 H 3.383818 7.982309 4.839126 6.933178 6.051496 43 H 2.132395 7.998850 4.107320 6.554534 4.561649 44 H 2.797571 5.158131 2.682926 3.643489 2.564183 45 H 4.097898 4.599042 3.786469 2.557957 3.027826 46 H 4.243003 7.410255 6.252539 2.657543 3.060027 47 H 4.430187 8.593116 6.840815 3.887159 2.515056 48 H 3.071190 7.888919 5.748322 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316836 0.000000 38 H 4.708757 2.456378 0.000000 39 H 6.282462 4.951336 4.297473 0.000000 40 H 4.744070 4.291924 4.950759 2.470610 0.000000 41 H 8.223414 8.818491 10.104402 7.357873 5.461448 42 H 11.090581 12.234531 13.912996 11.588430 9.506444 43 H 9.720787 11.144193 13.114225 11.544352 9.240916 44 H 6.057836 7.089677 9.035819 8.288402 6.108192 45 H 4.862717 5.513345 7.320670 6.657590 4.598315 46 H 5.800489 6.886166 8.469131 6.398719 4.061168 47 H 5.352219 6.962547 8.868294 7.552882 5.162260 48 H 6.692207 8.111073 9.929688 8.105297 5.719404 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475592 5.970734 4.510898 0.000000 45 H 4.571651 7.186168 6.067946 1.770419 0.000000 46 H 3.490855 6.388976 6.052354 4.763457 4.409809 47 H 4.893711 6.871957 5.985332 4.911944 4.828093 48 H 3.557467 5.133455 4.547518 4.419070 4.744118 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300799 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714154700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 0.000007 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2710 2645. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 0.000000499 0.000000128 2 9 0.000000367 0.000000923 0.000000388 3 9 0.000000030 0.000000467 -0.000000123 4 8 -0.000000111 0.000000076 -0.000000103 5 7 0.000000777 0.000000191 0.000000061 6 7 0.000000211 -0.000000274 0.000000463 7 7 0.000000678 0.000000246 0.000000552 8 7 -0.000000444 0.000000170 -0.000000399 9 7 -0.000000621 -0.000001707 -0.000001047 10 6 0.000000801 -0.000001249 0.000000177 11 6 0.000000353 -0.000000527 0.000000971 12 6 0.000000576 -0.000000060 0.000000304 13 6 -0.000000193 0.000000611 -0.000000019 14 6 -0.000000064 0.000000451 0.000000175 15 6 -0.000000382 0.000000806 -0.000000030 16 6 0.000000335 0.000000142 0.000000113 17 6 -0.000000329 0.000000146 -0.000000170 18 6 0.000000018 -0.000000189 -0.000000261 19 6 -0.000000278 -0.000001650 -0.000000636 20 6 -0.000000203 -0.000000521 -0.000000192 21 6 -0.000000159 -0.000000731 -0.000000436 22 6 -0.000000147 -0.000001087 -0.000000611 23 6 -0.000000454 -0.000001124 -0.000000610 24 6 -0.000000462 -0.000000952 -0.000000558 25 6 -0.000000342 -0.000000645 -0.000000542 26 6 0.000000223 0.000000423 0.000000248 27 6 0.000000014 0.000000429 -0.000000037 28 6 -0.000000408 0.000000681 0.000000615 29 6 0.000000295 0.000000878 0.000000167 30 6 0.000000283 0.000001048 0.000000376 31 6 0.000000104 0.000000839 0.000000712 32 1 0.000000814 -0.000000817 0.000000323 33 1 0.000000762 0.000000264 0.000000714 34 1 -0.000000075 -0.000000242 -0.000000071 35 1 -0.000000013 0.000000735 0.000000236 36 1 -0.000000104 0.000000051 -0.000000048 37 1 -0.000000093 -0.000000603 -0.000000201 38 1 -0.000000196 -0.000001191 -0.000000472 39 1 -0.000000518 -0.000001094 -0.000000766 40 1 -0.000000417 -0.000000474 -0.000000507 41 1 -0.000000178 0.000000203 -0.000000119 42 1 0.000000066 0.000001076 0.000000415 43 1 0.000000265 0.000001283 0.000000605 44 1 0.000000478 0.000000324 0.000000503 45 1 0.000000406 0.000000106 0.000000337 46 1 -0.000000533 0.000000459 -0.000000314 47 1 -0.000000537 0.000000779 -0.000000210 48 1 -0.000000396 0.000000833 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000107 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= 3.68D-11 DEPred=-2.30D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00258 0.00310 0.00374 0.00804 Eigenvalues --- 0.00976 0.01116 0.01270 0.01365 0.01649 Eigenvalues --- 0.01813 0.01891 0.02043 0.02115 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02219 0.02224 Eigenvalues --- 0.02237 0.02239 0.02251 0.02258 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02329 0.02386 Eigenvalues --- 0.02480 0.02518 0.02558 0.03234 0.04391 Eigenvalues --- 0.04653 0.04929 0.05167 0.05438 0.05517 Eigenvalues --- 0.05608 0.05963 0.06685 0.06727 0.06991 Eigenvalues --- 0.07234 0.08473 0.08513 0.09569 0.12681 Eigenvalues --- 0.15230 0.15574 0.15747 0.15963 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16034 0.16054 0.16238 0.17037 0.17333 Eigenvalues --- 0.18779 0.19394 0.20780 0.21910 0.22041 Eigenvalues --- 0.22399 0.22976 0.23274 0.23335 0.23682 Eigenvalues --- 0.24046 0.24385 0.24560 0.24866 0.24991 Eigenvalues --- 0.25004 0.25161 0.25772 0.25869 0.26298 Eigenvalues --- 0.27599 0.29116 0.29572 0.30109 0.30438 Eigenvalues --- 0.32105 0.32985 0.33986 0.34567 0.34650 Eigenvalues --- 0.34707 0.34872 0.34950 0.35067 0.35491 Eigenvalues --- 0.35534 0.35565 0.35585 0.35607 0.35637 Eigenvalues --- 0.35768 0.35924 0.36061 0.36243 0.36460 Eigenvalues --- 0.38618 0.40447 0.40487 0.42351 0.42737 Eigenvalues --- 0.43255 0.43643 0.45592 0.46099 0.46631 Eigenvalues --- 0.47009 0.47198 0.47267 0.47605 0.47644 Eigenvalues --- 0.48276 0.48627 0.49805 0.51572 0.52103 Eigenvalues --- 0.52602 0.53025 0.54018 0.55748 0.59924 Eigenvalues --- 0.64634 0.66833 1.30664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.17651360D-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: 0.36987 0.63013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 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3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.182102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926608 6.672204 2 9 0 -1.993587 10.817231 2.821816 3 9 0 2.363549 9.382187 -0.058455 4 8 0 1.085029 8.419809 4.465506 5 7 0 1.126379 11.195094 5.090723 6 7 0 2.138338 10.916558 5.943591 7 7 0 2.709321 12.614122 4.570800 8 7 0 -0.491440 7.381728 6.489785 9 7 0 3.767692 4.254609 11.992253 10 6 0 3.059536 11.790709 5.592860 11 6 0 1.488270 12.206420 4.283097 12 6 0 -0.102305 10.427920 5.114141 13 6 0 -0.055358 9.191516 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366089 7.115841 3.443476 16 6 0 -1.476984 7.878978 5.802321 17 6 0 -2.193302 7.229908 8.033606 18 6 0 -0.873910 7.013872 7.765440 19 6 0 2.984739 4.723046 11.280277 20 6 0 0.121517 6.431388 8.682717 21 6 0 -0.114383 6.372651 10.060454 22 6 0 0.817970 5.811181 10.914692 23 6 0 2.013827 5.303010 10.398426 24 6 0 2.264741 5.363677 9.025152 25 6 0 1.323225 5.924319 8.178941 26 6 0 0.067493 9.650293 2.727964 27 6 0 1.176738 9.297970 1.963415 28 6 0 1.279858 9.738289 0.655713 29 6 0 0.315433 10.527897 0.056543 30 6 0 -0.796430 10.886750 0.807881 31 6 0 -0.896785 10.445709 2.113901 32 1 0 4.015527 11.841477 6.094924 33 1 0 0.838777 12.609998 3.519871 34 1 0 0.919194 7.979485 5.321648 35 1 0 -2.207801 8.972042 4.139014 36 1 0 -2.743515 7.004438 8.934297 37 1 0 -1.027594 6.783586 10.475243 38 1 0 0.628531 5.771679 11.980928 39 1 0 3.192397 4.969831 8.626543 40 1 0 1.512479 5.966235 7.113609 41 1 0 1.953123 8.682003 2.395803 42 1 0 0.435097 10.851216 -0.970233 43 1 0 -1.586111 11.502896 0.395094 44 1 0 -0.929113 11.081876 4.837993 45 1 0 -0.242603 10.104504 6.144834 46 1 0 -0.482448 6.499396 3.616577 47 1 0 -2.255720 6.510052 3.627335 48 1 0 -1.374942 7.425208 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649278 4.234056 4.798646 0.000000 5 N 5.479486 3.876198 5.597433 2.845139 0.000000 6 N 5.970013 5.179590 6.199159 3.086737 1.352416 7 N 7.663357 5.329644 5.656409 4.499074 2.188530 8 N 2.551466 5.245295 7.418372 2.767774 4.372239 9 N 9.342498 12.663225 13.171304 9.010966 10.137948 10 C 7.248475 5.844690 6.182454 4.066026 2.084225 11 C 6.630723 4.023496 5.252759 3.812388 1.343877 12 C 4.117047 2.997210 5.824924 2.421363 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875194 2.438541 3.848909 15 C 3.698408 3.805325 5.595538 2.958523 5.056295 16 C 1.734963 4.217063 7.166451 2.939981 4.275570 17 C 1.718592 6.330208 9.533029 4.989455 5.950087 18 C 2.540229 6.337084 8.792234 4.087012 5.351437 19 C 8.188027 11.552852 12.274376 7.982234 9.146119 20 C 3.985085 7.619675 9.494315 4.760992 6.050212 21 C 4.700178 8.699631 10.843882 6.077244 7.035174 22 C 6.072749 9.922703 11.642631 6.961915 7.937270 23 C 6.758696 10.191713 11.229797 6.765844 7.979720 24 C 6.291631 9.292792 9.933282 5.614449 7.126081 25 C 4.977396 7.977507 8.994099 4.480381 6.112030 26 C 5.272500 2.370360 3.620481 2.359771 3.015008 27 C 6.427275 3.618835 2.345969 2.653306 3.658096 28 C 7.589748 4.070819 1.345819 4.036195 4.670670 29 C 7.834295 3.614143 2.349607 4.947249 5.142544 30 C 6.921646 2.343918 3.605512 4.796239 4.704785 31 C 5.608279 1.357258 4.059555 3.682649 3.676444 32 H 8.034920 6.918943 6.829438 4.790682 3.126245 33 H 6.814269 3.423972 5.054514 4.302621 2.133599 34 H 4.124312 4.773496 5.744497 0.976917 3.230541 35 H 2.846437 2.277195 6.219663 3.354742 4.118794 36 H 2.454007 7.243080 10.611569 6.052365 6.878281 37 H 4.423936 8.705078 11.367118 6.577032 7.286567 38 H 6.769693 10.780651 12.688294 7.981388 8.782722 39 H 7.115329 9.735573 9.776762 5.801515 7.451467 40 H 4.919002 7.365063 7.989465 3.635271 5.619796 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865948 4.503254 2.590041 5.990109 6.109935 43 H 7.357141 2.554438 4.505876 5.762696 5.431507 44 H 4.185136 2.295237 6.140502 3.358886 2.074063 45 H 3.535570 3.823137 6.767168 2.724141 2.043195 46 H 4.195043 4.643155 5.469556 2.620239 5.177935 47 H 3.434912 4.389688 6.570529 3.938313 5.960681 48 H 4.593045 3.474042 4.882172 3.364400 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426921 0.000000 9 N 9.144543 11.228516 7.628646 0.000000 10 C 1.317482 1.358406 5.731755 9.911939 0.000000 11 C 2.200813 1.319075 5.662718 11.307439 2.087384 12 C 2.438695 3.602768 3.364983 10.019735 3.476148 13 C 3.302537 4.417271 2.968440 10.002868 4.296661 14 C 4.614011 5.899765 2.476770 10.046212 5.732264 15 C 5.742563 6.936203 3.180519 10.374197 6.786781 16 C 4.724130 6.439207 1.300447 8.885829 5.993791 17 C 6.059921 8.063280 2.302774 7.749628 7.372276 18 C 5.255827 7.376182 1.381629 6.857402 6.558222 19 C 8.219257 10.361564 6.488545 1.157307 9.072164 20 C 5.629132 7.863256 2.467350 5.383864 6.848467 21 C 6.532258 8.778700 3.729623 4.825812 7.706395 22 C 7.247074 9.492217 4.874523 3.504985 8.312718 23 C 7.167494 9.375356 5.086738 2.591423 8.141082 24 C 6.351888 8.521024 4.254074 3.506078 7.329330 25 C 5.530248 7.726151 2.875813 4.827494 6.642072 26 C 4.028905 4.377165 4.428328 11.341602 4.662759 27 C 4.402988 4.488221 5.190647 11.520682 4.788689 28 C 5.485159 5.063762 6.536610 12.836558 5.635166 29 C 6.175061 5.519198 7.206666 13.918816 6.306790 30 C 5.915173 5.425279 6.682981 13.780664 6.211411 31 C 4.909195 4.872614 5.357298 12.556629 5.437339 32 H 2.098146 2.150840 6.352796 9.612517 1.081002 33 H 3.229709 2.145554 6.158301 12.254482 3.146472 34 H 3.240296 5.024757 1.926589 8.153871 4.379503 35 H 5.091813 6.134270 3.316794 10.937736 6.148446 36 H 6.934082 8.957795 3.345121 7.701200 8.230978 37 H 6.902206 9.100666 4.065601 5.629548 8.100221 38 H 8.074573 10.298481 5.830887 3.486540 9.107465 39 H 6.608542 8.667041 4.894246 3.488626 7.466275 40 H 5.125069 7.217528 2.531496 5.640640 6.215349 41 H 4.196944 4.556754 4.942397 10.723169 4.594494 42 H 7.120833 6.243634 8.279353 14.921376 7.130533 43 H 6.708288 6.092789 7.438251 14.686558 6.977223 44 H 3.264802 3.956940 4.075667 10.947830 4.120872 45 H 2.523650 4.182059 2.755797 9.192173 3.748611 46 H 5.638690 6.963318 3.005647 9.656848 6.667034 47 H 6.640036 7.924734 3.473632 10.551795 7.746003 48 H 6.091847 6.952065 4.187233 11.338750 6.995383 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388741 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896298 3.918946 2.562303 1.535141 0.000000 16 C 5.461459 2.976649 2.526550 1.506891 2.481697 17 C 7.237815 4.808620 4.825701 3.916773 4.665467 18 C 6.683499 4.390955 4.276057 3.673052 4.351093 19 C 10.353784 8.949674 8.925091 8.920530 9.277425 20 C 7.387535 5.362565 5.286356 4.937422 5.489180 21 C 8.365359 6.396200 6.523596 6.143403 6.775212 22 C 9.237231 7.470447 7.587991 7.340622 7.892484 23 C 9.237453 7.659399 7.622370 7.539136 7.942387 24 C 8.361407 6.822424 6.598019 6.600062 6.885355 25 C 7.393892 5.630947 5.346559 5.240359 5.574654 26 C 3.312224 2.515427 1.525467 2.537262 2.998427 27 C 3.733237 3.583268 2.536151 3.621079 3.663091 28 C 4.392383 4.718427 3.805988 4.763874 4.652945 29 C 4.696461 5.075806 4.348174 5.118549 5.093227 30 C 4.363314 4.385910 3.844229 4.417131 4.635799 31 C 3.673419 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462804 5.222115 6.635886 7.636989 33 H 1.080384 2.861607 3.594179 4.875562 5.920560 34 H 4.389695 2.661082 1.930697 2.485962 3.081547 35 H 4.913543 2.739264 2.163947 1.091797 2.153540 36 H 8.161023 5.769733 5.885197 4.952578 5.662051 37 H 8.606938 6.548187 6.812013 6.305735 7.047746 38 H 10.069839 8.328713 8.547205 8.269704 8.869801 39 H 8.610331 7.278927 6.939994 7.076446 7.228371 40 H 6.852175 5.148984 4.634720 4.618813 4.803918 41 H 4.024858 3.829148 2.732846 3.865114 3.816759 42 H 5.526592 6.122711 5.430973 6.168528 6.056247 43 H 5.006329 5.062278 4.689683 5.088593 5.346708 44 H 2.723280 1.089737 2.184722 2.814963 4.226707 45 H 3.298490 1.089316 2.176825 2.736652 4.182303 46 H 6.074381 4.221435 2.782926 2.168994 1.091234 47 H 6.848072 4.711420 3.512071 2.171571 1.091891 48 H 5.883463 4.244815 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452056 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542011 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869708 6.254542 5.763082 10.292237 6.769295 27 C 4.877804 7.244395 6.563973 10.535782 7.381043 28 C 6.127381 8.531596 7.912609 11.871842 8.758433 29 C 6.575979 8.989106 8.555116 12.914864 9.551433 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860411 6.611953 11.482053 7.765376 32 H 6.778990 7.973369 7.071279 8.866931 7.150458 33 H 5.740634 7.649358 7.230130 11.270894 8.083605 34 H 2.445981 4.195738 3.181156 7.097614 3.785456 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597065 2.932591 37 H 4.820585 2.742202 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401413 40 H 3.783511 4.021949 2.686500 4.590663 2.147846 41 H 4.900495 7.147464 6.293471 9.781178 6.924257 42 H 7.639223 10.054425 9.630716 13.933059 10.621330 43 H 6.510207 8.773481 8.659132 13.614192 9.865135 44 H 3.389490 5.162148 5.012149 9.861844 6.124766 45 H 2.567874 3.954237 3.546395 8.108551 4.479421 46 H 2.769445 4.792788 4.198927 8.597039 5.102467 47 H 2.685321 4.465122 4.391713 9.445809 5.586979 48 H 3.436884 5.698999 5.407385 10.257688 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033768 9.073285 9.029012 7.928275 6.721078 27 C 8.705545 9.613103 9.370689 8.156625 7.073594 28 C 10.085663 10.994643 10.729905 9.494985 8.434881 29 C 10.841082 11.849024 11.710616 10.531141 9.390524 30 C 10.317577 11.424330 11.447893 10.363332 9.135162 31 C 8.963798 10.093223 10.176069 9.142630 7.883916 32 H 7.917679 8.355777 8.079510 7.322116 6.826740 33 H 9.088027 10.045283 10.103828 9.211442 8.163328 34 H 5.109450 5.999494 5.842552 4.729576 3.542749 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929116 4.246175 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267682 9.060997 8.686959 7.420018 6.437879 42 H 11.917866 12.915107 12.748387 11.548524 10.429308 43 H 11.041041 12.199884 12.307103 11.269293 10.008648 44 H 7.079172 8.231572 8.542517 7.773725 6.544872 45 H 5.410661 6.504535 6.799917 6.087565 4.905441 46 H 6.455624 7.444944 7.325039 6.171676 4.940277 47 H 6.781535 7.939871 8.095286 7.133384 5.819712 48 H 7.837385 8.942266 8.944800 7.837659 6.554617 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632466 5.621167 6.441452 7.202655 7.212438 33 H 3.159406 3.675093 4.079788 4.074761 3.605326 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761893 4.036653 4.988416 5.045193 4.093229 36 H 7.308959 8.319968 9.601898 10.029280 9.214235 37 H 8.332920 9.145076 10.510841 11.152260 10.504631 38 H 10.048669 10.634182 12.017434 12.841753 12.370588 39 H 8.152606 8.197130 9.483150 10.611971 10.585469 40 H 5.907127 6.143100 7.482442 8.487866 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737677 3.984988 4.916935 4.971726 4.037014 45 H 3.460847 4.488796 5.708104 6.128455 5.422333 46 H 3.319673 3.649364 4.728940 5.435006 5.218835 47 H 4.008404 4.724709 5.634924 5.958562 5.406878 48 H 2.672289 3.194738 3.928177 4.238165 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475147 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010012 4.969358 0.000000 35 H 2.826931 7.126644 4.785363 3.487391 0.000000 36 H 7.859425 8.783145 8.577362 5.236162 5.210873 37 H 9.129091 8.378694 9.263240 5.637349 6.806617 38 H 11.024127 9.108196 10.881006 7.021745 8.932117 39 H 9.440401 7.369271 9.486294 5.014758 8.081940 40 H 7.132134 6.466949 7.583430 2.759762 5.632369 41 H 3.363347 5.283870 4.234907 3.181684 4.520641 42 H 3.383818 7.982264 4.839143 6.933178 6.051496 43 H 2.132395 7.998815 4.107309 6.554534 4.561650 44 H 2.797577 5.158133 2.682916 3.643486 2.564179 45 H 4.097902 4.599047 3.786464 2.557951 3.027835 46 H 4.243006 7.410251 6.252556 2.657542 3.060027 47 H 4.430190 8.593115 6.840819 3.887159 2.515056 48 H 3.071195 7.888906 5.748332 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.708752 2.456378 0.000000 39 H 6.282468 4.951336 4.297472 0.000000 40 H 4.744076 4.291924 4.950758 2.470610 0.000000 41 H 8.223414 8.818504 10.104413 7.357863 5.461434 42 H 11.090581 12.234541 13.913004 11.588421 9.506435 43 H 9.720787 11.144202 13.114230 11.544342 9.240905 44 H 6.057826 7.089681 9.035815 8.288368 6.108157 45 H 4.862723 5.513361 7.320672 6.657550 4.598272 46 H 5.800486 6.886163 8.469133 6.398735 4.061185 47 H 5.352215 6.962540 8.868293 7.552903 5.162284 48 H 6.692205 8.111072 9.929689 8.105308 5.719415 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475597 5.970742 4.510905 0.000000 45 H 4.571647 7.186169 6.067950 1.770419 0.000000 46 H 3.490855 6.388980 6.052358 4.763454 4.409808 47 H 4.893710 6.871960 5.985336 4.911939 4.828097 48 H 3.557464 5.133458 4.547524 4.419069 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715741040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 -0.000006 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000477 0.000000085 2 9 0.000000336 0.000000920 0.000000512 3 9 -0.000000121 0.000000518 0.000000002 4 8 -0.000000112 0.000000029 -0.000000050 5 7 0.000000583 -0.000000189 0.000000469 6 7 0.000000336 -0.000000353 0.000000100 7 7 0.000001005 -0.000000192 0.000000542 8 7 -0.000000223 0.000000040 -0.000000146 9 7 -0.000000482 -0.000001816 -0.000000907 10 6 0.000000721 -0.000000666 0.000000443 11 6 0.000000444 -0.000000202 0.000000734 12 6 0.000000444 0.000000220 0.000000351 13 6 0.000000082 0.000000351 0.000000109 14 6 -0.000000085 0.000000511 0.000000082 15 6 -0.000000402 0.000000693 -0.000000134 16 6 -0.000000081 0.000000267 -0.000000001 17 6 -0.000000126 0.000000092 -0.000000075 18 6 -0.000000151 -0.000000177 -0.000000229 19 6 -0.000000504 -0.000001482 -0.000000869 20 6 -0.000000230 -0.000000498 -0.000000341 21 6 -0.000000164 -0.000000726 -0.000000324 22 6 -0.000000176 -0.000001050 -0.000000510 23 6 -0.000000372 -0.000001180 -0.000000614 24 6 -0.000000450 -0.000000992 -0.000000597 25 6 -0.000000330 -0.000000655 -0.000000495 26 6 0.000000081 0.000000507 0.000000181 27 6 -0.000000083 0.000000437 0.000000099 28 6 -0.000000060 0.000000618 0.000000210 29 6 0.000000118 0.000000928 0.000000310 30 6 0.000000206 0.000001035 0.000000462 31 6 0.000000215 0.000000769 0.000000466 32 1 0.000000727 -0.000000836 0.000000335 33 1 0.000000703 0.000000255 0.000000626 34 1 -0.000000120 -0.000000099 -0.000000128 35 1 0.000000019 0.000000739 0.000000224 36 1 -0.000000114 0.000000041 -0.000000068 37 1 -0.000000077 -0.000000572 -0.000000210 38 1 -0.000000188 -0.000001165 -0.000000499 39 1 -0.000000545 -0.000001116 -0.000000771 40 1 -0.000000426 -0.000000525 -0.000000497 41 1 -0.000000154 0.000000199 -0.000000081 42 1 0.000000098 0.000001075 0.000000385 43 1 0.000000303 0.000001259 0.000000609 44 1 0.000000491 0.000000327 0.000000530 45 1 0.000000370 0.000000016 0.000000268 46 1 -0.000000529 0.000000479 -0.000000302 47 1 -0.000000519 0.000000827 -0.000000198 48 1 -0.000000401 0.000000862 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000034 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= -5.55D-11 DEPred=-4.18D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00345 0.00375 0.00799 Eigenvalues --- 0.00972 0.01113 0.01273 0.01354 0.01646 Eigenvalues --- 0.01813 0.01891 0.02038 0.02114 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02218 0.02224 Eigenvalues --- 0.02237 0.02238 0.02248 0.02258 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02328 0.02392 Eigenvalues --- 0.02479 0.02509 0.02557 0.03239 0.04389 Eigenvalues --- 0.04649 0.04932 0.05152 0.05431 0.05520 Eigenvalues --- 0.05608 0.05970 0.06641 0.06701 0.06968 Eigenvalues --- 0.07328 0.08462 0.08514 0.09552 0.12695 Eigenvalues --- 0.15094 0.15564 0.15731 0.15962 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16034 0.16057 0.16237 0.16973 0.17314 Eigenvalues --- 0.18807 0.19396 0.20838 0.21987 0.22046 Eigenvalues --- 0.22389 0.22991 0.23259 0.23328 0.23691 Eigenvalues --- 0.24041 0.24396 0.24576 0.24849 0.24991 Eigenvalues --- 0.25004 0.25170 0.25779 0.25873 0.26313 Eigenvalues --- 0.27533 0.29083 0.29589 0.30195 0.30489 Eigenvalues --- 0.32034 0.33011 0.33941 0.34560 0.34645 Eigenvalues --- 0.34710 0.34888 0.34946 0.35059 0.35493 Eigenvalues --- 0.35533 0.35566 0.35589 0.35604 0.35644 Eigenvalues --- 0.35768 0.35932 0.36060 0.36243 0.36437 Eigenvalues --- 0.38631 0.40469 0.40533 0.42369 0.42726 Eigenvalues --- 0.43194 0.43610 0.45737 0.46100 0.46624 Eigenvalues --- 0.47032 0.47178 0.47269 0.47618 0.47722 Eigenvalues --- 0.48278 0.48642 0.49846 0.51672 0.52072 Eigenvalues --- 0.52606 0.53055 0.54049 0.55750 0.59921 Eigenvalues --- 0.64586 0.66813 1.30734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.34880030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43508792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 -0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 -0.00000 -0.00000 1.26337 D6 -0.84482 -0.00000 0.00000 -0.00000 -0.00000 -0.84482 D7 -2.94321 0.00000 0.00000 -0.00000 -0.00000 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 0.00000 0.00000 -0.00000 -0.00000 0.03498 D14 -1.56405 0.00000 0.00000 0.00001 0.00001 -1.56404 D15 2.57669 0.00000 0.00000 0.00001 0.00001 2.57670 D16 0.53666 0.00000 0.00000 0.00001 0.00001 0.53667 D17 1.54646 0.00000 0.00000 0.00001 0.00001 1.54648 D18 -0.59599 0.00000 0.00000 0.00001 0.00001 -0.59598 D19 -2.63602 0.00000 0.00000 0.00001 0.00001 -2.63601 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01287 0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D30 0.92205 0.00000 0.00000 0.00001 0.00001 0.92206 D31 3.03771 0.00000 0.00000 0.00001 0.00001 3.03772 D32 -1.12700 0.00000 0.00000 0.00001 0.00001 -1.12700 D33 3.04865 0.00000 0.00000 0.00001 0.00001 3.04866 D34 -1.11887 0.00000 0.00000 0.00001 0.00001 -1.11886 D35 0.99960 0.00000 0.00000 0.00001 0.00001 0.99961 D36 -1.14410 0.00000 0.00000 0.00001 0.00001 -1.14410 D37 0.97156 0.00000 0.00000 0.00001 0.00001 0.97156 D38 3.09002 0.00000 0.00000 0.00001 0.00001 3.09003 D39 -1.05287 0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 0.00000 0.00000 0.00000 0.00000 3.12001 D43 -1.03331 0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 0.00000 0.00000 0.00000 0.00000 -1.07799 D48 -0.01100 0.00000 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D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.942320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926603 6.672201 2 9 0 -1.993582 10.817237 2.821824 3 9 0 2.363544 9.382186 -0.058459 4 8 0 1.085030 8.419800 4.465501 5 7 0 1.126385 11.195090 5.090719 6 7 0 2.138356 10.916546 5.943570 7 7 0 2.709316 12.614128 4.570791 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767689 4.254620 11.992264 10 6 0 3.059548 11.790703 5.592835 11 6 0 1.488262 12.206427 4.283101 12 6 0 -0.102297 10.427913 5.114145 13 6 0 -0.055356 9.191511 4.177612 14 6 0 -1.350360 8.337799 4.372576 15 6 0 -1.366093 7.115842 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193304 7.229903 8.033604 18 6 0 -0.873912 7.013869 7.765439 19 6 0 2.984736 4.723054 11.280286 20 6 0 0.121515 6.431386 8.682718 21 6 0 -0.114394 6.372638 10.060454 22 6 0 0.817959 5.811170 10.914694 23 6 0 2.013825 5.303015 10.398432 24 6 0 2.264747 5.363694 9.025160 25 6 0 1.323231 5.924333 8.178947 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176737 9.297968 1.963413 28 6 0 1.279856 9.738290 0.655711 29 6 0 0.315432 10.527903 0.056545 30 6 0 -0.796428 10.886758 0.807887 31 6 0 -0.896782 10.445713 2.113905 32 1 0 4.015546 11.841467 6.094887 33 1 0 0.838758 12.610012 3.519889 34 1 0 0.919196 7.979476 5.321644 35 1 0 -2.207799 8.972044 4.139015 36 1 0 -2.743519 7.004432 8.934294 37 1 0 -1.027611 6.783561 10.475240 38 1 0 0.628513 5.771659 11.980928 39 1 0 3.192410 4.969860 8.626555 40 1 0 1.512492 5.966257 7.113617 41 1 0 1.953120 8.681997 2.395797 42 1 0 0.435095 10.851224 -0.970229 43 1 0 -1.586108 11.502907 0.395103 44 1 0 -0.929108 11.081868 4.838005 45 1 0 -0.242586 10.104494 6.144838 46 1 0 -0.482453 6.499393 3.616574 47 1 0 -2.255725 6.510055 3.627333 48 1 0 -1.374945 7.425209 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479493 3.876191 5.597429 2.845143 0.000000 6 N 5.970029 5.179583 6.199139 3.086733 1.352415 7 N 7.663363 5.329630 5.656409 4.499086 2.188530 8 N 2.551466 5.245294 7.418374 2.767775 4.372240 9 N 9.342498 12.663221 13.171314 9.010968 10.137945 10 C 7.248489 5.844678 6.182435 4.066029 2.084225 11 C 6.630725 4.023483 5.252770 3.812402 1.343877 12 C 4.117050 2.997210 5.824925 2.421363 1.448713 13 C 4.044885 2.870169 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875194 2.438541 3.848910 15 C 3.698405 3.805328 5.595538 2.958522 5.056296 16 C 1.734963 4.217062 7.166452 2.939982 4.275573 17 C 1.718592 6.330206 9.533031 4.989457 5.950094 18 C 2.540229 6.337082 8.792237 4.087015 5.351441 19 C 8.188028 11.552847 12.274385 7.982236 9.146116 20 C 3.985085 7.619672 9.494319 4.760995 6.050214 21 C 4.700177 8.699631 10.843891 6.077252 7.035186 22 C 6.072748 9.922702 11.642640 6.961922 7.937279 23 C 6.758696 10.191710 11.229805 6.765846 7.979719 24 C 6.291633 9.292787 9.933287 5.614447 7.126070 25 C 4.977397 7.977502 8.994102 4.480377 6.112020 26 C 5.272500 2.370360 3.620481 2.359771 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834294 3.614143 2.349607 4.947249 5.142537 30 C 6.921645 2.343918 3.605512 4.796239 4.704777 31 C 5.608279 1.357258 4.059555 3.682649 3.676437 32 H 8.034939 6.918931 6.829410 4.790681 3.126245 33 H 6.814262 3.423958 5.054543 4.302640 2.133599 34 H 4.124315 4.773496 5.744497 0.976917 3.230545 35 H 2.846437 2.277196 6.219661 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052368 6.878287 37 H 4.423934 8.705080 11.367128 6.577043 7.286587 38 H 6.769691 10.780651 12.688305 7.981397 8.782736 39 H 7.115331 9.735566 9.776764 5.801509 7.451448 40 H 4.919005 7.365056 7.989464 3.635260 5.619776 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865947 4.503254 2.590041 5.990109 6.109928 43 H 7.357139 2.554438 4.505876 5.762696 5.431499 44 H 4.185131 2.295239 6.140508 3.358886 2.074062 45 H 3.535580 3.823141 6.767166 2.724138 2.043196 46 H 4.195040 4.643158 5.469558 2.620238 5.177937 47 H 3.434908 4.389690 6.570528 3.938312 5.960681 48 H 4.593043 3.474046 4.882170 3.364398 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426928 0.000000 9 N 9.144544 11.228526 7.628647 0.000000 10 C 1.317482 1.358406 5.731763 9.911948 0.000000 11 C 2.200812 1.319075 5.662722 11.307441 2.087383 12 C 2.438695 3.602768 3.364978 10.019724 3.476148 13 C 3.302533 4.417273 2.968440 10.002867 4.296659 14 C 4.614011 5.899767 2.476770 10.046214 5.732265 15 C 5.742560 6.936206 3.180522 10.374204 6.786780 16 C 4.724138 6.439212 1.300447 8.885829 5.993799 17 C 6.059939 8.063290 2.302774 7.749628 7.372293 18 C 5.255840 7.376192 1.381629 6.857402 6.558236 19 C 8.219260 10.361574 6.488546 1.157307 9.072174 20 C 5.629142 7.863266 2.467350 5.383864 6.848481 21 C 6.532283 8.778721 3.729625 4.825812 7.706423 22 C 7.247094 9.492237 4.874524 3.504984 8.312744 23 C 7.167499 9.375366 5.086739 2.591423 8.141093 24 C 6.351877 8.521024 4.254074 3.506078 7.329326 25 C 5.530238 7.726149 2.875812 4.827494 6.642069 26 C 4.028893 4.377162 4.428328 11.341603 4.662748 27 C 4.402971 4.488222 5.190649 11.520688 4.788676 28 C 5.485140 5.063758 6.536612 12.836564 5.635148 29 C 6.175043 5.519187 7.206667 13.918820 6.306769 30 C 5.915157 5.425265 6.682981 13.780665 6.211393 31 C 4.909183 4.872602 5.357298 12.556628 5.437325 32 H 2.098146 2.150839 6.352807 9.612531 1.081002 33 H 3.229708 2.145554 6.158302 12.254484 3.146472 34 H 3.240296 5.024769 1.926591 8.153873 4.379509 35 H 5.091815 6.134267 3.316793 10.937736 6.148445 36 H 6.934102 8.957804 3.345121 7.701200 8.230997 37 H 6.902242 9.100696 4.065603 5.629547 8.100260 38 H 8.074601 10.298508 5.830889 3.486540 9.107500 39 H 6.608518 8.667032 4.894245 3.488626 7.466258 40 H 5.125044 7.217516 2.531494 5.640640 6.215330 41 H 4.196929 4.556762 4.942400 10.723176 4.594484 42 H 7.120814 6.243622 8.279354 14.921381 7.130511 43 H 6.708274 6.092770 7.438251 14.686557 6.977203 44 H 3.264804 3.956937 4.075657 10.947814 4.120872 45 H 2.523653 4.182059 2.755790 9.192156 3.748613 46 H 5.638687 6.963326 3.005650 9.656858 6.667034 47 H 6.640035 7.924737 3.473636 10.551805 7.746004 48 H 6.091840 6.952065 4.187236 11.338758 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388746 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976649 2.526550 1.506891 2.481697 17 C 7.237817 4.808620 4.825702 3.916773 4.665466 18 C 6.683503 4.390951 4.276057 3.673052 4.351094 19 C 10.353787 8.949664 8.925090 8.920531 9.277432 20 C 7.387539 5.362559 5.286356 4.937423 5.489183 21 C 8.365370 6.396201 6.523600 6.143405 6.775214 22 C 9.237242 7.470445 7.587994 7.340623 7.892488 23 C 9.237456 7.659390 7.622369 7.539137 7.942394 24 C 8.361403 6.822409 6.598014 6.600063 6.885364 25 C 7.393887 5.630931 5.346554 5.240359 5.574662 26 C 3.312227 2.515427 1.525467 2.537262 2.998428 27 C 3.733247 3.583269 2.536151 3.621078 3.663091 28 C 4.392389 4.718427 3.805988 4.763874 4.652946 29 C 4.696461 5.075806 4.348174 5.118549 5.093229 30 C 4.363307 4.385911 3.844229 4.417131 4.635801 31 C 3.673412 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222112 6.635887 7.636987 33 H 1.080384 2.861606 3.594188 4.875564 5.920567 34 H 4.389706 2.661080 1.930696 2.485962 3.081547 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161025 5.769733 5.885198 4.952578 5.662050 37 H 8.606956 6.548195 6.812020 6.305737 7.047745 38 H 10.069854 8.328715 8.547210 8.269705 8.869803 39 H 8.610321 7.278906 6.939987 7.076447 7.228382 40 H 6.852162 5.148962 4.634710 4.618813 4.803930 41 H 4.024874 3.829148 2.732845 3.865114 3.816758 42 H 5.526591 6.122711 5.430973 6.168528 6.056248 43 H 5.006318 5.062278 4.689683 5.088593 5.346711 44 H 2.723276 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182304 46 H 6.074390 4.221435 2.782926 2.168994 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763083 10.292238 6.769295 27 C 4.877805 7.244396 6.563976 10.535787 7.381046 28 C 6.127381 8.531597 7.912611 11.871848 8.758436 29 C 6.575979 8.989106 8.555117 12.914867 9.551435 30 C 5.869776 8.217958 7.963216 12.726334 9.094280 31 C 4.530914 6.860410 6.611952 11.482052 7.765375 32 H 6.778999 7.973391 7.071298 8.866946 7.150477 33 H 5.740633 7.649353 7.230128 11.270895 8.083605 34 H 2.445983 4.195741 3.181159 7.097616 3.785459 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401413 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147466 6.293474 9.781186 6.924262 42 H 7.639224 10.054425 9.630717 13.933063 10.621332 43 H 6.510206 8.773480 8.659131 13.614191 9.865134 44 H 3.389483 5.162139 5.012139 9.861828 6.124754 45 H 2.567877 3.954240 3.546390 8.108534 4.479411 46 H 2.769445 4.792787 4.198930 8.597049 5.102472 47 H 2.685321 4.465121 4.391715 9.445819 5.586984 48 H 3.436884 5.698998 5.407386 10.257695 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029014 7.928273 6.721076 27 C 8.705552 9.613110 9.370694 8.156626 7.073594 28 C 10.085670 10.994650 10.729911 9.494987 8.434882 29 C 10.841087 11.849029 11.710620 10.531142 9.390524 30 C 10.317580 11.424332 11.447893 10.363330 9.135160 31 C 8.963800 10.093225 10.176068 9.142627 7.883912 32 H 7.917716 8.355811 8.079527 7.322114 6.826738 33 H 9.088032 10.045288 10.103829 9.211438 8.163324 34 H 5.109458 5.999500 5.842554 4.729573 3.542745 35 H 6.797256 8.065739 8.394294 7.543094 6.170719 36 H 2.929112 4.246173 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267691 9.061006 8.686966 7.420021 6.437880 42 H 11.917871 12.915112 12.748391 11.548525 10.429309 43 H 11.041042 12.199885 12.307102 11.269291 10.008645 44 H 7.079165 8.231563 8.542502 7.773705 6.544853 45 H 5.410659 6.504530 6.799901 6.087542 4.905419 46 H 6.455627 7.444949 7.325047 6.171687 4.940287 47 H 6.781536 7.939874 8.095294 7.133397 5.819725 48 H 7.837387 8.942269 8.944806 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621148 6.441427 7.202629 7.212415 33 H 3.159419 3.675117 4.079812 4.074776 3.605328 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308960 8.319969 9.601898 10.029280 9.214234 37 H 8.332927 9.145085 10.510850 11.152267 10.504636 38 H 10.048675 10.634190 12.017443 12.841759 12.370592 39 H 8.152601 8.197128 9.483150 10.611970 10.585466 40 H 5.907121 6.143096 7.482439 8.487864 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916941 4.971732 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724709 5.634924 5.958563 5.406880 48 H 2.672290 3.194737 3.928177 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010016 4.969372 0.000000 35 H 2.826931 7.126644 4.785357 3.487392 0.000000 36 H 7.859424 8.783171 8.577355 5.236166 5.210872 37 H 9.129096 8.378744 9.263249 5.637360 6.806618 38 H 11.024130 9.108240 10.881014 7.021754 8.932118 39 H 9.440395 7.369253 9.486287 5.014751 8.081939 40 H 7.132128 6.466930 7.583421 2.759750 5.632368 41 H 3.363346 5.283854 4.234937 3.181684 4.520640 42 H 3.383818 7.982235 4.839157 6.933178 6.051495 43 H 2.132395 7.998793 4.107304 6.554534 4.561650 44 H 2.797581 5.158134 2.682910 3.643483 2.564176 45 H 4.097904 4.599050 3.786461 2.557945 3.027842 46 H 4.243009 7.410249 6.252569 2.657542 3.060027 47 H 4.430191 8.593115 6.840822 3.887160 2.515056 48 H 3.071197 7.888898 5.748341 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818515 10.104424 7.357863 5.461430 42 H 11.090581 12.234548 13.913011 11.588421 9.506433 43 H 9.720785 11.144205 13.114232 11.544338 9.240900 44 H 6.057817 7.089680 9.035809 8.288345 6.108133 45 H 4.862727 5.513370 7.320671 6.657521 4.598242 46 H 5.800485 6.886163 8.469136 6.398750 4.061200 47 H 5.352214 6.962536 8.868293 7.552920 5.162301 48 H 6.692204 8.111072 9.929691 8.105318 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490856 6.388983 6.052362 4.763452 4.409808 47 H 4.893709 6.871961 5.985337 4.911936 4.828100 48 H 3.557462 5.133459 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715376877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 -0.000004 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2786 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000458 0.000000080 2 9 0.000000329 0.000000907 0.000000540 3 9 -0.000000134 0.000000527 0.000000022 4 8 -0.000000056 -0.000000018 -0.000000038 5 7 0.000000624 0.000000123 0.000000333 6 7 0.000000453 -0.000000459 0.000000303 7 7 0.000000663 -0.000000341 0.000000455 8 7 -0.000000173 -0.000000001 -0.000000218 9 7 -0.000000421 -0.000001855 -0.000000870 10 6 0.000000748 -0.000000592 0.000000568 11 6 0.000000617 -0.000000167 0.000000492 12 6 0.000000386 0.000000126 0.000000368 13 6 -0.000000010 0.000000323 0.000000111 14 6 -0.000000107 0.000000522 0.000000084 15 6 -0.000000389 0.000000711 -0.000000136 16 6 -0.000000103 0.000000324 0.000000009 17 6 -0.000000238 0.000000091 -0.000000017 18 6 -0.000000138 -0.000000099 -0.000000274 19 6 -0.000000696 -0.000001366 -0.000001029 20 6 -0.000000236 -0.000000529 -0.000000273 21 6 -0.000000171 -0.000000670 -0.000000258 22 6 -0.000000071 -0.000001079 -0.000000554 23 6 -0.000000294 -0.000001234 -0.000000558 24 6 -0.000000454 -0.000001033 -0.000000473 25 6 -0.000000315 -0.000000712 -0.000000529 26 6 0.000000104 0.000000488 0.000000195 27 6 -0.000000045 0.000000448 0.000000035 28 6 -0.000000097 0.000000634 0.000000213 29 6 0.000000148 0.000000889 0.000000333 30 6 0.000000220 0.000001019 0.000000424 31 6 0.000000164 0.000000804 0.000000476 32 1 0.000000735 -0.000000837 0.000000373 33 1 0.000000779 0.000000209 0.000000693 34 1 -0.000000121 -0.000000084 -0.000000108 35 1 0.000000017 0.000000744 0.000000210 36 1 -0.000000101 0.000000018 -0.000000072 37 1 -0.000000061 -0.000000552 -0.000000229 38 1 -0.000000191 -0.000001144 -0.000000506 39 1 -0.000000570 -0.000001122 -0.000000787 40 1 -0.000000441 -0.000000525 -0.000000532 41 1 -0.000000148 0.000000207 -0.000000070 42 1 0.000000092 0.000001074 0.000000396 43 1 0.000000300 0.000001253 0.000000615 44 1 0.000000484 0.000000381 0.000000490 45 1 0.000000345 -0.000000036 0.000000296 46 1 -0.000000523 0.000000474 -0.000000303 47 1 -0.000000516 0.000000839 -0.000000191 48 1 -0.000000399 0.000000862 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000051 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= 2.73D-11 DEPred=-3.94D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00301 0.00368 0.00421 0.00795 Eigenvalues --- 0.00979 0.01114 0.01269 0.01342 0.01641 Eigenvalues --- 0.01814 0.01894 0.02036 0.02114 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02218 0.02224 Eigenvalues --- 0.02236 0.02238 0.02248 0.02259 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02327 0.02392 Eigenvalues --- 0.02483 0.02507 0.02556 0.03237 0.04385 Eigenvalues --- 0.04658 0.04928 0.05147 0.05411 0.05519 Eigenvalues --- 0.05606 0.05972 0.06529 0.06701 0.06959 Eigenvalues --- 0.07370 0.08449 0.08517 0.09537 0.12705 Eigenvalues --- 0.15011 0.15564 0.15734 0.15960 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16033 0.16048 0.16232 0.16966 0.17317 Eigenvalues --- 0.18784 0.19383 0.20839 0.22033 0.22101 Eigenvalues --- 0.22516 0.22989 0.23235 0.23326 0.23682 Eigenvalues --- 0.24031 0.24384 0.24592 0.24851 0.24990 Eigenvalues --- 0.25003 0.25173 0.25764 0.25864 0.26315 Eigenvalues --- 0.27464 0.29049 0.29569 0.30207 0.30545 Eigenvalues --- 0.32025 0.33005 0.33908 0.34551 0.34644 Eigenvalues --- 0.34710 0.34893 0.34946 0.35056 0.35492 Eigenvalues --- 0.35533 0.35568 0.35589 0.35603 0.35650 Eigenvalues --- 0.35768 0.35928 0.36056 0.36237 0.36424 Eigenvalues --- 0.38608 0.40338 0.40502 0.42426 0.42732 Eigenvalues --- 0.43235 0.43607 0.45764 0.46102 0.46620 Eigenvalues --- 0.47019 0.47137 0.47268 0.47619 0.47706 Eigenvalues --- 0.48297 0.48650 0.49827 0.51723 0.52058 Eigenvalues --- 0.52597 0.53062 0.54045 0.55752 0.59941 Eigenvalues --- 0.64597 0.66779 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.99784988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41537727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.642154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977357 7.926618 6.672207 2 9 0 -1.993592 10.817223 2.821812 3 9 0 2.363553 9.382194 -0.058453 4 8 0 1.085032 8.419816 4.465509 5 7 0 1.126373 11.195099 5.090724 6 7 0 2.138325 10.916571 5.943602 7 7 0 2.709317 12.614126 4.570804 8 7 0 -0.491438 7.381726 6.489784 9 7 0 3.767687 4.254591 11.992249 10 6 0 3.059524 11.790722 5.592873 11 6 0 1.488269 12.206421 4.283094 12 6 0 -0.102310 10.427924 5.114139 13 6 0 -0.055358 9.191518 4.177612 14 6 0 -1.350357 8.337798 4.372576 15 6 0 -1.366081 7.115838 3.443477 16 6 0 -1.476982 7.878978 5.802320 17 6 0 -2.193297 7.229918 8.033610 18 6 0 -0.873907 7.013875 7.765440 19 6 0 2.984735 4.723033 11.280273 20 6 0 0.121520 6.431387 8.682716 21 6 0 -0.114372 6.372668 10.060456 22 6 0 0.817980 5.811194 10.914692 23 6 0 2.013826 5.303001 10.398423 24 6 0 2.264730 5.363650 9.025147 25 6 0 1.323217 5.924297 8.178937 26 6 0 0.067494 9.650294 2.727964 27 6 0 1.176741 9.297974 1.963416 28 6 0 1.279860 9.738292 0.655713 29 6 0 0.315433 10.527895 0.056541 30 6 0 -0.796433 10.886745 0.807878 31 6 0 -0.896787 10.445704 2.113898 32 1 0 4.015511 11.841496 6.094946 33 1 0 0.838782 12.609991 3.519859 34 1 0 0.919196 7.979490 5.321650 35 1 0 -2.207800 8.972037 4.139011 36 1 0 -2.743509 7.004451 8.934302 37 1 0 -1.027573 6.783621 10.475247 38 1 0 0.628548 5.771707 11.980931 39 1 0 3.192378 4.969786 8.626535 40 1 0 1.512463 5.966199 7.113603 41 1 0 1.953127 8.682011 2.395805 42 1 0 0.435096 10.851214 -0.970235 43 1 0 -1.586116 11.502886 0.395089 44 1 0 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6.330204 9.533029 4.989453 5.950080 18 C 2.540228 6.337082 8.792234 4.087011 5.351436 19 C 8.188026 11.552855 12.274378 7.982236 9.146129 20 C 3.985085 7.619676 9.494315 4.760992 6.050215 21 C 4.700178 8.699627 10.843877 6.077238 7.035164 22 C 6.072749 9.922700 11.642627 6.961910 7.937264 23 C 6.758695 10.191716 11.229799 6.765846 7.979729 24 C 6.291630 9.292800 9.933290 5.614458 7.126103 25 C 4.977395 7.977515 8.994106 4.480391 6.112051 26 C 5.272497 2.370360 3.620481 2.359772 3.015010 27 C 6.427274 3.618835 2.345969 2.653307 3.658097 28 C 7.589747 4.070819 1.345819 4.036196 4.670671 29 C 7.834293 3.614143 2.349607 4.947250 5.142546 30 C 6.921642 2.343918 3.605512 4.796239 4.704789 31 C 5.608275 1.357258 4.059555 3.682649 3.676447 32 H 8.034905 6.918949 6.829455 4.790685 3.126245 33 H 6.814264 3.423979 5.054495 4.302610 2.133598 34 H 4.124309 4.773495 5.744497 0.976917 3.230541 35 H 2.846437 2.277193 6.219662 3.354741 4.118795 36 H 2.454007 7.243076 10.611569 6.052363 6.878271 37 H 4.423936 8.705068 11.367108 6.577020 7.286543 38 H 6.769693 10.780645 12.688287 7.981380 8.782709 39 H 7.115328 9.735585 9.776774 5.801531 7.451501 40 H 4.919000 7.365075 7.989479 3.635291 5.619832 41 H 6.570229 4.507461 2.584974 2.259648 3.776469 42 H 8.865947 4.503254 2.590041 5.990110 6.109938 43 H 7.357137 2.554438 4.505876 5.762696 5.431512 44 H 4.185129 2.295237 6.140501 3.358885 2.074063 45 H 3.535559 3.823135 6.767168 2.724141 2.043195 46 H 4.195049 4.643154 5.469558 2.620240 5.177935 47 H 3.434922 4.389686 6.570529 3.938313 5.960680 48 H 4.593051 3.474041 4.882172 3.364401 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426922 0.000000 9 N 9.144556 11.228527 7.628646 0.000000 10 C 1.317482 1.358406 5.731756 9.911951 0.000000 11 C 2.200812 1.319075 5.662720 11.307449 2.087384 12 C 2.438695 3.602768 3.364987 10.019746 3.476148 13 C 3.302541 4.417270 2.968442 10.002873 4.296664 14 C 4.614011 5.899765 2.476769 10.046212 5.732266 15 C 5.742565 6.936202 3.180516 10.374189 6.786783 16 C 4.724127 6.439205 1.300447 8.885828 5.993788 17 C 6.059908 8.063271 2.302774 7.749627 7.372263 18 C 5.255822 7.376178 1.381628 6.857401 6.558216 19 C 8.219269 10.361573 6.488545 1.157307 9.072174 20 C 5.629132 7.863255 2.467350 5.383863 6.848465 21 C 6.532241 8.778684 3.729622 4.825811 7.706375 22 C 7.247063 9.492205 4.874522 3.504984 8.312703 23 C 7.167503 9.375362 5.086738 2.591423 8.141088 24 C 6.351915 8.521047 4.254076 3.506078 7.329356 25 C 5.530273 7.726171 2.875815 4.827494 6.642096 26 C 4.028912 4.377167 4.428328 11.341605 4.662766 27 C 4.402997 4.488221 5.190648 11.520685 4.788698 28 C 5.485169 5.063764 6.536611 12.836561 5.635178 29 C 6.175071 5.519203 7.206666 13.918819 6.306802 30 C 5.915181 5.425287 6.682981 13.780668 6.211422 31 C 4.909202 4.872620 5.357299 12.556632 5.437348 32 H 2.098146 2.150840 6.352797 9.612529 1.081002 33 H 3.229708 2.145554 6.158302 12.254492 3.146472 34 H 3.240300 5.024754 1.926589 8.153874 4.379504 35 H 5.091813 6.134272 3.316794 10.937737 6.148447 36 H 6.934066 8.957783 3.345121 7.701197 8.230962 37 H 6.902173 9.100637 4.065598 5.629548 8.100185 38 H 8.074552 10.298460 5.830886 3.486540 9.107440 39 H 6.608586 8.667078 4.894248 3.488626 7.466319 40 H 5.125114 7.217564 2.531499 5.640639 6.215392 41 H 4.196953 4.556750 4.942398 10.723171 4.594501 42 H 7.120843 6.243640 8.279353 14.921379 7.130546 43 H 6.708295 6.092798 7.438251 14.686562 6.977233 44 H 3.264800 3.956941 4.075673 10.947842 4.120872 45 H 2.523646 4.182059 2.755803 9.192186 3.748608 46 H 5.638694 6.963316 3.005642 9.656838 6.667036 47 H 6.640037 7.924734 3.473628 10.551785 7.746005 48 H 6.091850 6.952065 4.187230 11.338743 6.995387 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388739 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896295 3.918946 2.562303 1.535141 0.000000 16 C 5.461458 2.976649 2.526549 1.506890 2.481697 17 C 7.237809 4.808615 4.825699 3.916773 4.665471 18 C 6.683498 4.390956 4.276057 3.673051 4.351091 19 C 10.353793 8.949684 8.925095 8.920529 9.277418 20 C 7.387537 5.362570 5.286357 4.937422 5.489176 21 C 8.365348 6.396194 6.523592 6.143401 6.775211 22 C 9.237224 7.470445 7.587988 7.340620 7.892482 23 C 9.237460 7.659408 7.622373 7.539135 7.942381 24 C 8.361428 6.822444 6.598028 6.600063 6.885346 25 C 7.393911 5.630966 5.346569 5.240360 5.574646 26 C 3.312222 2.515427 1.525467 2.537262 2.998427 27 C 3.733231 3.583268 2.536151 3.621079 3.663091 28 C 4.392378 4.718427 3.805988 4.763874 4.652945 29 C 4.696460 5.075805 4.348174 5.118549 5.093227 30 C 4.363317 4.385910 3.844229 4.417129 4.635798 31 C 3.673422 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462804 5.222119 6.635887 7.636993 33 H 1.080384 2.861608 3.594174 4.875561 5.920555 34 H 4.389691 2.661083 1.930697 2.485960 3.081545 35 H 4.913545 2.739264 2.163947 1.091797 2.153540 36 H 8.161016 5.769727 5.885195 4.952579 5.662056 37 H 8.606915 6.548171 6.812002 6.305732 7.047747 38 H 10.069824 8.328706 8.547199 8.269701 8.869800 39 H 8.610363 7.278954 6.940009 7.076448 7.228360 40 H 6.852207 5.149014 4.634738 4.618816 4.803906 41 H 4.024849 3.829148 2.732846 3.865115 3.816760 42 H 5.526592 6.122710 5.430972 6.168527 6.056246 43 H 5.006334 5.062278 4.689683 5.088592 5.346707 44 H 2.723283 1.089737 2.184723 2.814964 4.226709 45 H 3.298491 1.089316 2.176825 2.736651 4.182302 46 H 6.074378 4.221435 2.782926 2.168995 1.091234 47 H 6.848071 4.711420 3.512071 2.171571 1.091891 48 H 5.883461 4.244815 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542012 4.933570 3.763130 2.452425 2.418817 25 C 4.160553 3.753882 2.487069 3.717790 1.398217 26 C 3.869707 6.254540 5.763082 10.292239 6.769296 27 C 4.877804 7.244395 6.563973 10.535784 7.381044 28 C 6.127381 8.531596 7.912609 11.871845 8.758434 29 C 6.575978 8.989105 8.555115 12.914866 9.551434 30 C 5.869775 8.217957 7.963215 12.726336 9.094280 31 C 4.530913 6.860409 6.611952 11.482056 7.765377 32 H 6.778986 7.973353 7.071271 8.866940 7.150455 33 H 5.740634 7.649355 7.230130 11.270903 8.083607 34 H 2.445980 4.195735 3.181154 7.097616 3.785456 35 H 2.120253 4.266508 4.331820 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742204 2.723910 4.581780 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401412 40 H 3.783513 4.021947 2.686500 4.590662 2.147846 41 H 4.900495 7.147464 6.293471 9.781180 6.924258 42 H 7.639223 10.054424 9.630715 13.933061 10.621331 43 H 6.510205 8.773479 8.659131 13.614196 9.865135 44 H 3.389492 5.162144 5.012152 9.861855 6.124772 45 H 2.567873 3.954230 3.546396 8.108563 4.479427 46 H 2.769445 4.792791 4.198925 8.597030 5.102462 47 H 2.685321 4.465128 4.391712 9.445800 5.586975 48 H 3.436884 5.699002 5.407384 10.257681 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033763 9.073282 9.029015 7.928284 6.721087 27 C 8.705541 9.613100 9.370691 8.156633 7.073603 28 C 10.085658 10.994639 10.729907 9.494993 8.434889 29 C 10.841078 11.849020 11.710618 10.531148 9.390531 30 C 10.317572 11.424327 11.447895 10.363340 9.135170 31 C 8.963793 10.093221 10.176071 9.142639 7.883924 32 H 7.917656 8.355758 8.079516 7.322144 6.826764 33 H 9.088020 10.045279 10.103835 9.211459 8.163345 34 H 5.109445 5.999490 5.842554 4.729585 3.542759 35 H 6.797255 8.065738 8.394295 7.543097 6.170722 36 H 2.929119 4.246176 5.260306 5.270953 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267678 9.060993 8.686961 7.420026 6.437887 42 H 11.917861 12.915103 12.748389 11.548531 10.429315 43 H 11.041037 12.199881 12.307106 11.269301 10.008655 44 H 7.079169 8.231572 8.542527 7.773744 6.544890 45 H 5.410655 6.504535 6.799928 6.087587 4.905463 46 H 6.455623 7.444941 7.325031 6.171664 4.940266 47 H 6.781537 7.939870 8.095278 7.133371 5.819699 48 H 7.837384 8.942263 8.944794 7.837651 6.554610 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632475 5.621180 6.441468 7.202671 7.212451 33 H 3.159398 3.675077 4.079772 4.074750 3.605322 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761892 4.036652 4.988415 5.045191 4.093227 36 H 7.308958 8.319967 9.601897 10.029279 9.214233 37 H 8.332910 9.145066 10.510832 11.152251 10.504622 38 H 10.048663 10.634175 12.017428 12.841746 12.370582 39 H 8.152620 8.197143 9.483163 10.611984 10.585482 40 H 5.907142 6.143115 7.482456 8.487879 8.324960 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737676 3.984987 4.916934 4.971724 4.037013 45 H 3.460847 4.488796 5.708104 6.128454 5.422332 46 H 3.319673 3.649365 4.728941 5.435006 5.218835 47 H 4.008403 4.724710 5.634924 5.958561 5.406877 48 H 2.672288 3.194738 3.928177 4.238164 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475157 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010014 4.969352 0.000000 35 H 2.826929 7.126645 4.785365 3.487390 0.000000 36 H 7.859422 8.783126 8.577359 5.236160 5.210873 37 H 9.129081 8.378653 9.263222 5.637338 6.806614 38 H 11.024121 9.108165 10.880995 7.021738 8.932116 39 H 9.440413 7.369320 9.486321 5.014772 8.081944 40 H 7.132147 6.466995 7.583457 2.759784 5.632373 41 H 3.363346 5.283882 4.234889 3.181685 4.520641 42 H 3.383818 7.982281 4.839133 6.933178 6.051495 43 H 2.132396 7.998828 4.107311 6.554534 4.561648 44 H 2.797576 5.158132 2.682921 3.643488 2.564180 45 H 4.097901 4.599044 3.786467 2.557953 3.027834 46 H 4.243006 7.410255 6.252548 2.657540 3.060027 47 H 4.430188 8.593117 6.840815 3.887158 2.515056 48 H 3.071193 7.888912 5.748326 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282463 4.951336 4.297472 0.000000 40 H 4.744072 4.291924 4.950758 2.470610 0.000000 41 H 8.223414 8.818494 10.104406 7.357877 5.461451 42 H 11.090580 12.234532 13.912997 11.588433 9.506447 43 H 9.720784 11.144192 13.114225 11.544354 9.240917 44 H 6.057822 7.089667 9.035810 8.288394 6.108184 45 H 4.862715 5.513344 7.320665 6.657580 4.598305 46 H 5.800491 6.886165 8.469131 6.398721 4.061170 47 H 5.352222 6.962547 8.868295 7.552885 5.162264 48 H 6.692209 8.111073 9.929688 8.105298 5.719405 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475596 5.970741 4.510904 0.000000 45 H 4.571647 7.186169 6.067949 1.770419 0.000000 46 H 3.490857 6.388980 6.052358 4.763455 4.409808 47 H 4.893711 6.871959 5.985334 4.911941 4.828096 48 H 3.557464 5.133457 4.547522 4.419070 4.744120 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714527306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 0.000010 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1283 221. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000000485 0.000000124 2 9 0.000000344 0.000000918 0.000000457 3 9 -0.000000056 0.000000488 -0.000000040 4 8 -0.000000027 -0.000000027 -0.000000049 5 7 0.000000516 -0.000000052 0.000000270 6 7 0.000000580 -0.000000350 0.000000534 7 7 0.000000680 -0.000000099 0.000000718 8 7 -0.000000284 0.000000033 -0.000000176 9 7 -0.000000575 -0.000001734 -0.000001008 10 6 0.000000691 -0.000000906 0.000000127 11 6 0.000000680 -0.000000118 0.000000629 12 6 0.000000388 -0.000000023 0.000000288 13 6 -0.000000051 0.000000411 0.000000106 14 6 -0.000000104 0.000000519 0.000000084 15 6 -0.000000413 0.000000742 -0.000000088 16 6 0.000000138 0.000000263 0.000000041 17 6 -0.000000100 0.000000085 -0.000000184 18 6 -0.000000112 -0.000000175 -0.000000098 19 6 -0.000000214 -0.000001688 -0.000000578 20 6 -0.000000253 -0.000000493 -0.000000356 21 6 -0.000000197 -0.000000681 -0.000000447 22 6 -0.000000328 -0.000001013 -0.000000501 23 6 -0.000000381 -0.000001157 -0.000000668 24 6 -0.000000450 -0.000000942 -0.000000742 25 6 -0.000000410 -0.000000638 -0.000000505 26 6 0.000000040 0.000000535 0.000000261 27 6 0.000000056 0.000000368 0.000000058 28 6 -0.000000139 0.000000648 0.000000291 29 6 0.000000088 0.000000950 0.000000262 30 6 0.000000247 0.000001012 0.000000485 31 6 0.000000139 0.000000909 0.000000421 32 1 0.000000719 -0.000000855 0.000000316 33 1 0.000000706 0.000000266 0.000000670 34 1 -0.000000081 -0.000000146 -0.000000139 35 1 -0.000000025 0.000000749 0.000000234 36 1 -0.000000094 0.000000047 -0.000000090 37 1 -0.000000069 -0.000000612 -0.000000203 38 1 -0.000000195 -0.000001194 -0.000000448 39 1 -0.000000506 -0.000001096 -0.000000763 40 1 -0.000000406 -0.000000483 -0.000000488 41 1 -0.000000146 0.000000176 -0.000000081 42 1 0.000000092 0.000001068 0.000000405 43 1 0.000000316 0.000001249 0.000000629 44 1 0.000000455 0.000000379 0.000000472 45 1 0.000000368 0.000000044 0.000000362 46 1 -0.000000504 0.000000467 -0.000000296 47 1 -0.000000521 0.000000819 -0.000000194 48 1 -0.000000398 0.000000852 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000066 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= -2.18D-11 DEPred=-1.64D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00273 0.00312 0.00376 0.00800 Eigenvalues --- 0.00977 0.01115 0.01261 0.01366 0.01648 Eigenvalues --- 0.01814 0.01893 0.02042 0.02114 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02220 0.02224 Eigenvalues --- 0.02237 0.02238 0.02252 0.02259 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02329 0.02386 Eigenvalues --- 0.02485 0.02516 0.02560 0.03238 0.04383 Eigenvalues --- 0.04657 0.04933 0.05159 0.05427 0.05521 Eigenvalues --- 0.05608 0.05967 0.06691 0.06725 0.06994 Eigenvalues --- 0.07266 0.08478 0.08512 0.09546 0.12687 Eigenvalues --- 0.15157 0.15597 0.15749 0.15965 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16050 0.16252 0.17034 0.17326 Eigenvalues --- 0.18774 0.19401 0.20837 0.21994 0.22050 Eigenvalues --- 0.22418 0.22993 0.23285 0.23334 0.23681 Eigenvalues --- 0.24052 0.24422 0.24558 0.24860 0.24992 Eigenvalues --- 0.25003 0.25188 0.25773 0.25877 0.26333 Eigenvalues --- 0.27582 0.29108 0.29577 0.30171 0.30459 Eigenvalues --- 0.32158 0.33008 0.33952 0.34557 0.34648 Eigenvalues --- 0.34710 0.34883 0.34951 0.35062 0.35491 Eigenvalues --- 0.35534 0.35567 0.35591 0.35604 0.35651 Eigenvalues --- 0.35766 0.35930 0.36055 0.36249 0.36430 Eigenvalues --- 0.38710 0.40378 0.40476 0.42396 0.42726 Eigenvalues --- 0.43223 0.43633 0.45732 0.46103 0.46606 Eigenvalues --- 0.47013 0.47150 0.47270 0.47616 0.47707 Eigenvalues --- 0.48295 0.48640 0.49811 0.51755 0.52054 Eigenvalues --- 0.52596 0.53038 0.54045 0.55776 0.59945 Eigenvalues --- 0.64698 0.66868 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.09276402D-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: 0.40373 0.59627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 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 0.000015 0.000004 NO Predicted change in Energy=-2.487274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926609 6.672204 2 9 0 -1.993586 10.817232 2.821818 3 9 0 2.363548 9.382187 -0.058456 4 8 0 1.085030 8.419807 4.465505 5 7 0 1.126380 11.195095 5.090721 6 7 0 2.138343 10.916557 5.943584 7 7 0 2.709317 12.614127 4.570795 8 7 0 -0.491439 7.381727 6.489785 9 7 0 3.767688 4.254607 11.992256 10 6 0 3.059538 11.790712 5.592851 11 6 0 1.488266 12.206424 4.283097 12 6 0 -0.102303 10.427919 5.114142 13 6 0 -0.055357 9.191515 4.177613 14 6 0 -1.350359 8.337799 4.372577 15 6 0 -1.366089 7.115841 3.443477 16 6 0 -1.476984 7.878978 5.802321 17 6 0 -2.193301 7.229909 8.033606 18 6 0 -0.873910 7.013872 7.765440 19 6 0 2.984736 4.723044 11.280279 20 6 0 0.121517 6.431387 8.682718 21 6 0 -0.114385 6.372649 10.060455 22 6 0 0.817967 5.811178 10.914693 23 6 0 2.013825 5.303008 10.398428 24 6 0 2.264741 5.363677 9.025154 25 6 0 1.323226 5.924320 8.178943 26 6 0 0.067494 9.650293 2.727965 27 6 0 1.176738 9.297969 1.963415 28 6 0 1.279858 9.738289 0.655712 29 6 0 0.315433 10.527899 0.056543 30 6 0 -0.796430 10.886752 0.807883 31 6 0 -0.896784 10.445709 2.113902 32 1 0 4.015531 11.841480 6.094912 33 1 0 0.838769 12.610003 3.519875 34 1 0 0.919196 7.979483 5.321647 35 1 0 -2.207800 8.972042 4.139014 36 1 0 -2.743515 7.004439 8.934297 37 1 0 -1.027596 6.783583 10.475243 38 1 0 0.628527 5.771675 11.980929 39 1 0 3.192398 4.969832 8.626546 40 1 0 1.512481 5.966237 7.113611 41 1 0 1.953123 8.682002 2.395801 42 1 0 0.435096 10.851218 -0.970232 43 1 0 -1.586110 11.502897 0.395096 44 1 0 -0.929112 11.081873 4.837997 45 1 0 -0.242597 10.104501 6.144835 46 1 0 -0.482447 6.499394 3.616578 47 1 0 -2.255719 6.510052 3.627335 48 1 0 -1.374941 7.425207 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479487 3.876195 5.597432 2.845140 0.000000 6 N 5.970017 5.179587 6.199153 3.086737 1.352415 7 N 7.663357 5.329639 5.656409 4.499079 2.188530 8 N 2.551466 5.245295 7.418373 2.767774 4.372241 9 N 9.342497 12.663225 13.171308 9.010967 10.137952 10 C 7.248478 5.844685 6.182448 4.066028 2.084225 11 C 6.630722 4.023491 5.252763 3.812393 1.343877 12 C 4.117046 2.997210 5.824924 2.421363 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875194 2.438541 3.848909 15 C 3.698408 3.805326 5.595538 2.958523 5.056295 16 C 1.734963 4.217062 7.166451 2.939981 4.275571 17 C 1.718592 6.330206 9.533030 4.989455 5.950089 18 C 2.540229 6.337083 8.792236 4.087013 5.351440 19 C 8.188027 11.552851 12.274380 7.982235 9.146122 20 C 3.985085 7.619674 9.494317 4.760993 6.050215 21 C 4.700178 8.699631 10.843885 6.077246 7.035179 22 C 6.072749 9.922702 11.642634 6.961917 7.937274 23 C 6.758696 10.191713 11.229801 6.765845 7.979724 24 C 6.291632 9.292792 9.933286 5.614450 7.126084 25 C 4.977396 7.977507 8.994102 4.480381 6.112032 26 C 5.272499 2.370360 3.620481 2.359771 3.015007 27 C 6.427275 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036196 4.670668 29 C 7.834294 3.614143 2.349607 4.947249 5.142541 30 C 6.921645 2.343918 3.605512 4.796239 4.704782 31 C 5.608278 1.357258 4.059555 3.682649 3.676441 32 H 8.034925 6.918939 6.829429 4.790683 3.126245 33 H 6.814264 3.423966 5.054523 4.302627 2.133598 34 H 4.124312 4.773496 5.744497 0.976917 3.230544 35 H 2.846437 2.277195 6.219662 3.354741 4.118794 36 H 2.454007 7.243078 10.611569 6.052366 6.878282 37 H 4.423935 8.705077 11.367120 6.577034 7.286572 38 H 6.769692 10.780650 12.688297 7.981390 8.782728 39 H 7.115329 9.735573 9.776765 5.801516 7.451469 40 H 4.919002 7.365063 7.989467 3.635270 5.619797 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865947 4.503254 2.590041 5.990109 6.109932 43 H 7.357139 2.554438 4.505876 5.762696 5.431504 44 H 4.185132 2.295238 6.140505 3.358886 2.074063 45 H 3.535572 3.823138 6.767167 2.724139 2.043196 46 H 4.195043 4.643156 5.469557 2.620239 5.177936 47 H 3.434913 4.389688 6.570529 3.938312 5.960681 48 H 4.593046 3.474043 4.882171 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426925 0.000000 9 N 9.144550 11.228527 7.628646 0.000000 10 C 1.317482 1.358406 5.731760 9.911949 0.000000 11 C 2.200812 1.319075 5.662721 11.307445 2.087384 12 C 2.438695 3.602768 3.364982 10.019734 3.476148 13 C 3.302536 4.417272 2.968441 10.002869 4.296661 14 C 4.614011 5.899766 2.476770 10.046213 5.732265 15 C 5.742562 6.936204 3.180519 10.374197 6.786781 16 C 4.724133 6.439208 1.300447 8.885829 5.993794 17 C 6.059927 8.063283 2.302774 7.749628 7.372281 18 C 5.255833 7.376186 1.381629 6.857402 6.558228 19 C 8.219264 10.361574 6.488545 1.157307 9.072175 20 C 5.629138 7.863262 2.467350 5.383863 6.848475 21 C 6.532267 8.778708 3.729624 4.825811 7.706405 22 C 7.247083 9.492226 4.874523 3.504984 8.312729 23 C 7.167501 9.375365 5.086739 2.591423 8.141092 24 C 6.351892 8.521032 4.254075 3.506078 7.329337 25 C 5.530252 7.726157 2.875813 4.827494 6.642079 26 C 4.028901 4.377164 4.428328 11.341603 4.662756 27 C 4.402983 4.488221 5.190648 11.520685 4.788685 28 C 5.485152 5.063760 6.536611 12.836561 5.635161 29 C 6.175055 5.519194 7.206666 13.918818 6.306783 30 C 5.915167 5.425274 6.682980 13.780665 6.211405 31 C 4.909191 4.872610 5.357298 12.556629 5.437334 32 H 2.098146 2.150840 6.352802 9.612530 1.081002 33 H 3.229708 2.145554 6.158302 12.254487 3.146472 34 H 3.240298 5.024763 1.926590 8.153873 4.379507 35 H 5.091814 6.134269 3.316794 10.937736 6.148446 36 H 6.934088 8.957797 3.345121 7.701199 8.230984 37 H 6.902216 9.100674 4.065602 5.629547 8.100232 38 H 8.074583 10.298491 5.830888 3.486540 9.107478 39 H 6.608545 8.667048 4.894246 3.488626 7.466281 40 H 5.125070 7.217533 2.531496 5.640639 6.215352 41 H 4.196940 4.556757 4.942398 10.723172 4.594492 42 H 7.120826 6.243630 8.279353 14.921379 7.130526 43 H 6.708283 6.092782 7.438251 14.686559 6.977216 44 H 3.264802 3.956939 4.075664 10.947827 4.120872 45 H 2.523650 4.182059 2.755796 9.192170 3.748611 46 H 5.638690 6.963321 3.005647 9.656848 6.667035 47 H 6.640036 7.924735 3.473633 10.551795 7.746004 48 H 6.091845 6.952065 4.187233 11.338751 6.995381 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388743 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896299 3.918946 2.562303 1.535141 0.000000 16 C 5.461459 2.976649 2.526550 1.506890 2.481697 17 C 7.237815 4.808619 4.825701 3.916773 4.665467 18 C 6.683501 4.390954 4.276057 3.673052 4.351093 19 C 10.353790 8.949673 8.925092 8.920530 9.277425 20 C 7.387538 5.362564 5.286356 4.937423 5.489180 21 C 8.365363 6.396200 6.523597 6.143403 6.775212 22 C 9.237237 7.470447 7.587992 7.340622 7.892485 23 C 9.237458 7.659398 7.622371 7.539136 7.942388 24 C 8.361412 6.822423 6.598019 6.600063 6.885356 25 C 7.393896 5.630945 5.346560 5.240359 5.574655 26 C 3.312225 2.515427 1.525467 2.537262 2.998427 27 C 3.733240 3.583268 2.536151 3.621078 3.663091 28 C 4.392384 4.718427 3.805988 4.763874 4.652945 29 C 4.696460 5.075806 4.348174 5.118549 5.093228 30 C 4.363311 4.385910 3.844229 4.417130 4.635799 31 C 3.673416 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462804 5.222115 6.635887 7.636989 33 H 1.080384 2.861607 3.594182 4.875562 5.920562 34 H 4.389700 2.661082 1.930697 2.485961 3.081546 35 H 4.913541 2.739265 2.163947 1.091797 2.153540 36 H 8.161022 5.769732 5.885197 4.952578 5.662052 37 H 8.606942 6.548188 6.812014 6.305736 7.047745 38 H 10.069844 8.328714 8.547207 8.269704 8.869800 39 H 8.610336 7.278925 6.939995 7.076447 7.228372 40 H 6.852178 5.148982 4.634720 4.618813 4.803920 41 H 4.024863 3.829148 2.732846 3.865114 3.816759 42 H 5.526591 6.122711 5.430972 6.168527 6.056247 43 H 5.006325 5.062278 4.689683 5.088593 5.346709 44 H 2.723278 1.089737 2.184722 2.814961 4.226706 45 H 3.298490 1.089316 2.176825 2.736653 4.182303 46 H 6.074384 4.221435 2.782926 2.168994 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883464 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434115 2.792441 24 C 5.542012 4.933572 3.763131 2.452425 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763082 10.292238 6.769295 27 C 4.877804 7.244396 6.563974 10.535784 7.381045 28 C 6.127381 8.531596 7.912610 11.871845 8.758435 29 C 6.575979 8.989106 8.555116 12.914866 9.551434 30 C 5.869776 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860410 6.611952 11.482054 7.765376 32 H 6.778994 7.973376 7.071287 8.866944 7.150468 33 H 5.740633 7.649355 7.230130 11.270899 8.083606 34 H 2.445981 4.195739 3.181156 7.097615 3.785457 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742201 2.723910 4.581780 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021950 2.686500 4.590662 2.147846 41 H 4.900495 7.147465 6.293472 9.781182 6.924259 42 H 7.639223 10.054425 9.630716 13.933061 10.621331 43 H 6.510206 8.773480 8.659131 13.614193 9.865135 44 H 3.389487 5.162143 5.012145 9.861841 6.124763 45 H 2.567875 3.954237 3.546393 8.108548 4.479419 46 H 2.769445 4.792788 4.198927 8.597040 5.102467 47 H 2.685321 4.465122 4.391713 9.445810 5.586979 48 H 3.436884 5.698999 5.407385 10.257688 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073286 9.029014 7.928276 6.721079 27 C 8.705547 9.613106 9.370692 8.156627 7.073596 28 C 10.085665 10.994645 10.729908 9.494988 8.434883 29 C 10.841084 11.849025 11.710619 10.531143 9.390525 30 C 10.317577 11.424331 11.447894 10.363333 9.135163 31 C 8.963798 10.093224 10.176069 9.142631 7.883916 32 H 7.917693 8.355791 8.079523 7.322125 6.826748 33 H 9.088029 10.045287 10.103832 9.211446 8.163331 34 H 5.109452 5.999496 5.842553 4.729577 3.542750 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929115 4.246174 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267685 9.061000 8.686962 7.420021 6.437881 42 H 11.917867 12.915108 12.748389 11.548526 10.429310 43 H 11.041041 12.199884 12.307104 11.269294 10.008648 44 H 7.079169 8.231570 8.542514 7.773722 6.544869 45 H 5.410660 6.504534 6.799914 6.087561 4.905437 46 H 6.455624 7.444944 7.325039 6.171677 4.940278 47 H 6.781535 7.939871 8.095286 7.133385 5.819714 48 H 7.837385 8.942266 8.944801 7.837660 6.554618 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632462 5.621161 6.441445 7.202647 7.212430 33 H 3.159410 3.675100 4.079795 4.074765 3.605326 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308959 8.319968 9.601898 10.029280 9.214234 37 H 8.332921 9.145078 10.510843 11.152261 10.504632 38 H 10.048670 10.634184 12.017437 12.841754 12.370589 39 H 8.152607 8.197132 9.483153 10.611974 10.585470 40 H 5.907128 6.143101 7.482443 8.487868 8.324948 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737678 3.984989 4.916937 4.971728 4.037016 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319673 3.649365 4.728941 5.435007 5.218837 47 H 4.008404 4.724709 5.634924 5.958562 5.406878 48 H 2.672289 3.194737 3.928177 4.238165 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475141 0.000000 33 H 3.110156 4.160921 0.000000 34 H 4.435052 5.010015 4.969363 0.000000 35 H 2.826930 7.126644 4.785360 3.487391 0.000000 36 H 7.859424 8.783153 8.577358 5.236163 5.210873 37 H 9.129091 8.378709 9.263241 5.637351 6.806617 38 H 11.024127 9.108212 10.881009 7.021747 8.932117 39 H 9.440401 7.369278 9.486299 5.014759 8.081941 40 H 7.132134 6.466954 7.583434 2.759762 5.632370 41 H 3.363346 5.283866 4.234916 3.181684 4.520641 42 H 3.383818 7.982255 4.839146 6.933178 6.051495 43 H 2.132395 7.998808 4.107306 6.554534 4.561650 44 H 2.797578 5.158133 2.682914 3.643485 2.564177 45 H 4.097902 4.599048 3.786463 2.557949 3.027838 46 H 4.243007 7.410251 6.252560 2.657541 3.060027 47 H 4.430190 8.593116 6.840819 3.887159 2.515056 48 H 3.071196 7.888904 5.748334 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744077 4.291925 4.950758 2.470610 0.000000 41 H 8.223415 8.818507 10.104416 7.357866 5.461436 42 H 11.090581 12.234542 13.913006 11.588424 9.506436 43 H 9.720785 11.144202 13.114230 11.544343 9.240905 44 H 6.057822 7.089679 9.035813 8.288365 6.108153 45 H 4.862723 5.513362 7.320672 6.657545 4.598267 46 H 5.800486 6.886163 8.469132 6.398737 4.061187 47 H 5.352216 6.962539 8.868292 7.552905 5.162286 48 H 6.692205 8.111072 9.929689 8.105309 5.719416 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970745 4.510906 0.000000 45 H 4.571645 7.186169 6.067951 1.770419 0.000000 46 H 3.490856 6.388981 6.052360 4.763453 4.409808 47 H 4.893710 6.871960 5.985336 4.911938 4.828098 48 H 3.557463 5.133458 4.547525 4.419070 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715202929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 -0.000006 0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2352 1319. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000478 0.000000050 2 9 0.000000300 0.000000931 0.000000518 3 9 -0.000000117 0.000000521 0.000000000 4 8 -0.000000122 0.000000016 -0.000000036 5 7 0.000000526 -0.000000252 0.000000510 6 7 0.000000356 -0.000000346 0.000000137 7 7 0.000001017 -0.000000229 0.000000562 8 7 -0.000000209 0.000000028 -0.000000213 9 7 -0.000000541 -0.000001783 -0.000000964 10 6 0.000000696 -0.000000604 0.000000431 11 6 0.000000514 -0.000000174 0.000000665 12 6 0.000000426 0.000000197 0.000000345 13 6 0.000000064 0.000000385 0.000000089 14 6 -0.000000093 0.000000516 0.000000125 15 6 -0.000000404 0.000000677 -0.000000146 16 6 -0.000000182 0.000000312 -0.000000064 17 6 -0.000000099 0.000000091 -0.000000082 18 6 -0.000000197 -0.000000201 -0.000000073 19 6 -0.000000269 -0.000001621 -0.000000658 20 6 -0.000000226 -0.000000492 -0.000000386 21 6 -0.000000153 -0.000000702 -0.000000307 22 6 -0.000000272 -0.000000993 -0.000000471 23 6 -0.000000470 -0.000001126 -0.000000687 24 6 -0.000000454 -0.000000996 -0.000000730 25 6 -0.000000352 -0.000000674 -0.000000498 26 6 0.000000126 0.000000488 0.000000177 27 6 -0.000000135 0.000000460 0.000000132 28 6 -0.000000052 0.000000610 0.000000220 29 6 0.000000128 0.000000918 0.000000303 30 6 0.000000174 0.000001042 0.000000462 31 6 0.000000281 0.000000737 0.000000474 32 1 0.000000711 -0.000000840 0.000000340 33 1 0.000000705 0.000000257 0.000000614 34 1 -0.000000093 -0.000000086 -0.000000150 35 1 0.000000027 0.000000723 0.000000232 36 1 -0.000000107 0.000000040 -0.000000063 37 1 -0.000000068 -0.000000553 -0.000000213 38 1 -0.000000170 -0.000001154 -0.000000488 39 1 -0.000000533 -0.000001142 -0.000000770 40 1 -0.000000432 -0.000000535 -0.000000500 41 1 -0.000000152 0.000000205 -0.000000082 42 1 0.000000098 0.000001078 0.000000377 43 1 0.000000297 0.000001260 0.000000605 44 1 0.000000508 0.000000336 0.000000529 45 1 0.000000370 0.000000022 0.000000258 46 1 -0.000000531 0.000000484 -0.000000303 47 1 -0.000000513 0.000000833 -0.000000197 48 1 -0.000000401 0.000000860 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000036 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= 2.59D-11 DEPred=-2.49D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00299 0.00371 0.00408 0.00793 Eigenvalues --- 0.00976 0.01109 0.01273 0.01338 0.01643 Eigenvalues --- 0.01814 0.01892 0.02035 0.02114 0.02124 Eigenvalues --- 0.02175 0.02185 0.02212 0.02219 0.02224 Eigenvalues --- 0.02236 0.02238 0.02249 0.02259 0.02264 Eigenvalues --- 0.02273 0.02297 0.02299 0.02328 0.02392 Eigenvalues --- 0.02483 0.02510 0.02559 0.03239 0.04383 Eigenvalues --- 0.04651 0.04929 0.05150 0.05413 0.05521 Eigenvalues --- 0.05608 0.05975 0.06628 0.06701 0.06967 Eigenvalues --- 0.07344 0.08458 0.08513 0.09538 0.12699 Eigenvalues --- 0.15038 0.15591 0.15742 0.15962 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16053 0.16248 0.16978 0.17314 Eigenvalues --- 0.18795 0.19394 0.20905 0.22038 0.22131 Eigenvalues --- 0.22563 0.22998 0.23241 0.23321 0.23689 Eigenvalues --- 0.24038 0.24421 0.24598 0.24859 0.24990 Eigenvalues --- 0.25005 0.25191 0.25766 0.25870 0.26328 Eigenvalues --- 0.27486 0.29075 0.29588 0.30205 0.30535 Eigenvalues --- 0.32110 0.33034 0.33921 0.34551 0.34642 Eigenvalues --- 0.34712 0.34865 0.34947 0.35056 0.35492 Eigenvalues --- 0.35533 0.35567 0.35591 0.35603 0.35661 Eigenvalues --- 0.35772 0.35936 0.36053 0.36240 0.36425 Eigenvalues --- 0.38608 0.40446 0.40584 0.42419 0.42734 Eigenvalues --- 0.43266 0.43578 0.45778 0.46102 0.46615 Eigenvalues --- 0.47027 0.47121 0.47265 0.47637 0.47672 Eigenvalues --- 0.48307 0.48657 0.49824 0.51755 0.52048 Eigenvalues --- 0.52605 0.53061 0.54066 0.55787 0.59943 Eigenvalues --- 0.64685 0.66830 1.30740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.86905936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43528447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 0.00000 0.00000 1.26338 D6 -0.84482 0.00000 0.00000 0.00000 0.00000 -0.84482 D7 -2.94321 -0.00000 0.00000 0.00000 0.00000 -2.94321 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 -0.00000 0.00000 -0.00000 -0.00000 0.03498 D14 -1.56404 -0.00000 0.00000 -0.00000 -0.00000 -1.56405 D15 2.57669 -0.00000 0.00000 -0.00000 -0.00000 2.57669 D16 0.53666 -0.00000 0.00000 -0.00000 -0.00000 0.53665 D17 1.54647 0.00000 0.00000 -0.00000 -0.00000 1.54647 D18 -0.59599 -0.00000 0.00000 -0.00000 -0.00000 -0.59599 D19 -2.63602 0.00000 0.00000 -0.00000 -0.00000 -2.63602 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12026 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92205 -0.00000 0.00000 -0.00000 -0.00000 0.92205 D31 3.03771 -0.00000 0.00000 -0.00000 -0.00000 3.03771 D32 -1.12700 -0.00000 0.00000 -0.00000 -0.00000 -1.12700 D33 3.04866 0.00000 0.00000 -0.00000 -0.00000 3.04866 D34 -1.11887 -0.00000 0.00000 -0.00000 -0.00000 -1.11887 D35 0.99960 0.00000 0.00000 -0.00000 -0.00000 0.99960 D36 -1.14410 -0.00000 0.00000 -0.00000 -0.00000 -1.14410 D37 0.97156 -0.00000 0.00000 -0.00000 -0.00000 0.97156 D38 3.09003 -0.00000 0.00000 -0.00000 -0.00000 3.09003 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 -0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 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0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01221 -0.00000 0.00000 0.00000 0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 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=-5.367290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977355 7.926624 6.672208 2 9 0 -1.993590 10.817223 2.821813 3 9 0 2.363556 9.382197 -0.058452 4 8 0 1.085033 8.419813 4.465507 5 7 0 1.126372 11.195098 5.090723 6 7 0 2.138331 10.916566 5.943592 7 7 0 2.709307 12.614135 4.570803 8 7 0 -0.491439 7.381721 6.489782 9 7 0 3.767685 4.254590 11.992250 10 6 0 3.059525 11.790723 5.592862 11 6 0 1.488258 12.206428 4.283099 12 6 0 -0.102309 10.427919 5.114141 13 6 0 -0.055357 9.191515 4.177612 14 6 0 -1.350356 8.337794 4.372574 15 6 0 -1.366079 7.115834 3.443476 16 6 0 -1.476982 7.878976 5.802319 17 6 0 -2.193296 7.229925 8.033611 18 6 0 -0.873907 7.013876 7.765440 19 6 0 2.984733 4.723032 11.280274 20 6 0 0.121519 6.431387 8.682717 21 6 0 -0.114372 6.372672 10.060457 22 6 0 0.817980 5.811197 10.914693 23 6 0 2.013824 5.303000 10.398424 24 6 0 2.264727 5.363645 9.025147 25 6 0 1.323214 5.924292 8.178937 26 6 0 0.067495 9.650293 2.727964 27 6 0 1.176742 9.297974 1.963417 28 6 0 1.279863 9.738294 0.655714 29 6 0 0.315435 10.527899 0.056543 30 6 0 -0.796431 10.886747 0.807880 31 6 0 -0.896786 10.445705 2.113899 32 1 0 4.015515 11.841495 6.094928 33 1 0 0.838764 12.610003 3.519873 34 1 0 0.919197 7.979485 5.321647 35 1 0 -2.207799 8.972033 4.139008 36 1 0 -2.743508 7.004464 8.934306 37 1 0 -1.027571 6.783628 10.475248 38 1 0 0.628549 5.771713 11.980932 39 1 0 3.192374 4.969778 8.626536 40 1 0 1.512460 5.966191 7.113603 41 1 0 1.953129 8.682011 2.395805 42 1 0 0.435099 10.851219 -0.970232 43 1 0 -1.586113 11.502889 0.395092 44 1 0 -0.929120 11.081871 4.837994 45 1 0 -0.242604 10.104501 6.144833 46 1 0 -0.482436 6.499391 3.616581 47 1 0 -2.255708 6.510043 3.627333 48 1 0 -1.374929 7.425199 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914152 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649275 4.234055 4.798647 0.000000 5 N 5.479470 3.876197 5.597431 2.845139 0.000000 6 N 5.969998 5.179589 6.199156 3.086737 1.352415 7 N 7.663340 5.329643 5.656409 4.499077 2.188530 8 N 2.551466 5.245295 7.418373 2.767776 4.372244 9 N 9.342497 12.663228 13.171308 9.010969 10.137962 10 C 7.248459 5.844689 6.182453 4.066028 2.084225 11 C 6.630706 4.023495 5.252760 3.812390 1.343877 12 C 4.117030 2.997210 5.824924 2.421363 1.448713 13 C 4.044877 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994357 5.875195 2.438541 3.848910 15 C 3.698418 3.805327 5.595541 2.958522 5.056295 16 C 1.734963 4.217060 7.166452 2.939981 4.275568 17 C 1.718592 6.330200 9.533030 4.989452 5.950074 18 C 2.540228 6.337081 8.792235 4.087011 5.351435 19 C 8.188027 11.552854 12.274379 7.982236 9.146130 20 C 3.985085 7.619674 9.494316 4.760993 6.050215 21 C 4.700178 8.699624 10.843877 6.077237 7.035161 22 C 6.072749 9.922698 11.642627 6.961910 7.937262 23 C 6.758695 10.191715 11.229800 6.765846 7.979730 24 C 6.291631 9.292800 9.933292 5.614460 7.126107 25 C 4.977395 7.977515 8.994109 4.480392 6.112055 26 C 5.272495 2.370360 3.620481 2.359772 3.015008 27 C 6.427273 3.618835 2.345969 2.653307 3.658095 28 C 7.589746 4.070819 1.345819 4.036196 4.670668 29 C 7.834291 3.614143 2.349607 4.947249 5.142542 30 C 6.921640 2.343918 3.605512 4.796239 4.704784 31 C 5.608272 1.357258 4.059555 3.682649 3.676443 32 H 8.034905 6.918943 6.829436 4.790684 3.126245 33 H 6.814251 3.423971 5.054516 4.302623 2.133598 34 H 4.124309 4.773496 5.744497 0.976917 3.230545 35 H 2.846436 2.277194 6.219661 3.354741 4.118795 36 H 2.454007 7.243071 10.611569 6.052362 6.878263 37 H 4.423936 8.705064 11.367108 6.577019 7.286539 38 H 6.769693 10.780642 12.688286 7.981379 8.782705 39 H 7.115328 9.735586 9.776778 5.801533 7.451506 40 H 4.919000 7.365077 7.989483 3.635294 5.619838 41 H 6.570228 4.507461 2.584973 2.259647 3.776469 42 H 8.865945 4.503254 2.590041 5.990110 6.109934 43 H 7.357133 2.554438 4.505876 5.762696 5.431507 44 H 4.185115 2.295239 6.140504 3.358885 2.074063 45 H 3.535553 3.823138 6.767166 2.724139 2.043195 46 H 4.195053 4.643158 5.469562 2.620239 5.177936 47 H 3.434929 4.389689 6.570531 3.938312 5.960681 48 H 4.593055 3.474045 4.882172 3.364398 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426928 0.000000 9 N 9.144560 11.228536 7.628646 0.000000 10 C 1.317482 1.358406 5.731762 9.911960 0.000000 11 C 2.200812 1.319075 5.662724 11.307454 2.087384 12 C 2.438695 3.602768 3.364986 10.019742 3.476148 13 C 3.302537 4.417272 2.968442 10.002872 4.296662 14 C 4.614011 5.899767 2.476769 10.046211 5.732266 15 C 5.742562 6.936205 3.180514 10.374188 6.786782 16 C 4.724129 6.439206 1.300447 8.885829 5.993791 17 C 6.059909 8.063267 2.302774 7.749628 7.372263 18 C 5.255826 7.376180 1.381629 6.857401 6.558220 19 C 8.219273 10.361582 6.488545 1.157307 9.072183 20 C 5.629136 7.863260 2.467350 5.383863 6.848472 21 C 6.532245 8.778686 3.729622 4.825811 7.706380 22 C 7.247066 9.492208 4.874522 3.504984 8.312709 23 C 7.167507 9.375370 5.086738 2.591423 8.141097 24 C 6.351920 8.521058 4.254076 3.506078 7.329366 25 C 5.530279 7.726181 2.875815 4.827494 6.642106 26 C 4.028904 4.377166 4.428329 11.341605 4.662759 27 C 4.402986 4.488222 5.190649 11.520686 4.788689 28 C 5.485156 5.063762 6.536612 12.836562 5.635166 29 C 6.175059 5.519198 7.206667 13.918820 6.306789 30 C 5.915171 5.425279 6.682981 13.780667 6.211411 31 C 4.909194 4.872614 5.357299 12.556632 5.437339 32 H 2.098146 2.150840 6.352805 9.612541 1.081002 33 H 3.229708 2.145554 6.158305 12.254496 3.146472 34 H 3.240301 5.024763 1.926591 8.153874 4.379509 35 H 5.091814 6.134271 3.316794 10.937737 6.148447 36 H 6.934065 8.957776 3.345121 7.701198 8.230960 37 H 6.902175 9.100634 4.065599 5.629548 8.100188 38 H 8.074555 10.298461 5.830886 3.486540 9.107445 39 H 6.608591 8.667093 4.894248 3.488626 7.466331 40 H 5.125120 7.217578 2.531499 5.640640 6.215403 41 H 4.196943 4.556755 4.942399 10.723173 4.594494 42 H 7.120831 6.243634 8.279353 14.921380 7.130532 43 H 6.708287 6.092788 7.438252 14.686561 6.977222 44 H 3.264801 3.956940 4.075669 10.947836 4.120872 45 H 2.523648 4.182058 2.755801 9.192180 3.748609 46 H 5.638690 6.963321 3.005639 9.656836 6.667035 47 H 6.640036 7.924736 3.473627 10.551785 7.746004 48 H 6.091845 6.952066 4.187228 11.338741 6.995383 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388742 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896299 3.918946 2.562303 1.535141 0.000000 16 C 5.461457 2.976647 2.526549 1.506890 2.481698 17 C 7.237801 4.808607 4.825697 3.916773 4.665473 18 C 6.683496 4.390951 4.276056 3.673051 4.351092 19 C 10.353797 8.949680 8.925094 8.920529 9.277417 20 C 7.387538 5.362565 5.286356 4.937422 5.489176 21 C 8.365345 6.396188 6.523590 6.143401 6.775211 22 C 9.237223 7.470439 7.587986 7.340620 7.892482 23 C 9.237464 7.659404 7.622372 7.539135 7.942380 24 C 8.361435 6.822441 6.598028 6.600063 6.885344 25 C 7.393918 5.630964 5.346570 5.240360 5.574644 26 C 3.312225 2.515427 1.525467 2.537262 2.998428 27 C 3.733238 3.583268 2.536151 3.621079 3.663093 28 C 4.392383 4.718427 3.805988 4.763875 4.652947 29 C 4.696461 5.075806 4.348174 5.118549 5.093230 30 C 4.363314 4.385910 3.844229 4.417130 4.635801 31 C 3.673419 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462804 5.222116 6.635887 7.636990 33 H 1.080384 2.861607 3.594180 4.875563 5.920562 34 H 4.389699 2.661084 1.930697 2.485960 3.081542 35 H 4.913543 2.739266 2.163948 1.091797 2.153540 36 H 8.161004 5.769717 5.885192 4.952579 5.662060 37 H 8.606908 6.548163 6.812000 6.305731 7.047748 38 H 10.069821 8.328699 8.547197 8.269701 8.869800 39 H 8.610374 7.278953 6.940010 7.076448 7.228357 40 H 6.852218 5.149014 4.634739 4.618815 4.803904 41 H 4.024860 3.829147 2.732846 3.865115 3.816760 42 H 5.526592 6.122711 5.430972 6.168528 6.056250 43 H 5.006329 5.062278 4.689683 5.088593 5.346711 44 H 2.723280 1.089737 2.184722 2.814962 4.226708 45 H 3.298490 1.089316 2.176825 2.736653 4.182302 46 H 6.074384 4.221435 2.782927 2.168995 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883465 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933570 3.763130 2.452426 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869707 6.254538 5.763081 10.292239 6.769295 27 C 4.877805 7.244394 6.563973 10.535785 7.381044 28 C 6.127381 8.531595 7.912610 11.871846 8.758434 29 C 6.575979 8.989104 8.555115 12.914867 9.551434 30 C 5.869775 8.217954 7.963214 12.726336 9.094280 31 C 4.530912 6.860406 6.611951 11.482056 7.765376 32 H 6.778990 7.973356 7.071278 8.866952 7.150464 33 H 5.740632 7.649344 7.230126 11.270906 8.083606 34 H 2.445981 4.195736 3.181155 7.097616 3.785457 35 H 2.120253 4.266507 4.331819 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820583 2.742204 2.723910 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870712 4.631896 2.673261 3.401412 40 H 3.783513 4.021947 2.686500 4.590663 2.147846 41 H 4.900496 7.147464 6.293472 9.781182 6.924259 42 H 7.639223 10.054423 9.630715 13.933062 10.621331 43 H 6.510205 8.773476 8.659129 13.614195 9.865134 44 H 3.389485 5.162131 5.012143 9.861849 6.124764 45 H 2.567872 3.954222 3.546389 8.108556 4.479421 46 H 2.769445 4.792794 4.198925 8.597029 5.102461 47 H 2.685322 4.465133 4.391714 9.445800 5.586976 48 H 3.436884 5.699005 5.407384 10.257680 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033762 9.073281 9.029015 7.928285 6.721088 27 C 8.705540 9.613099 9.370692 8.156635 7.073605 28 C 10.085658 10.994639 10.729908 9.494995 8.434891 29 C 10.841077 11.849019 11.710619 10.531150 9.390533 30 C 10.317570 11.424325 11.447895 10.363341 9.135171 31 C 8.963791 10.093218 10.176071 9.142639 7.883924 32 H 7.917665 8.355768 8.079527 7.322157 6.826776 33 H 9.088014 10.045275 10.103837 9.211467 8.163351 34 H 5.109445 5.999490 5.842554 4.729586 3.542760 35 H 6.797255 8.065738 8.394295 7.543097 6.170722 36 H 2.929118 4.246176 5.260307 5.270954 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867946 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267678 9.060993 8.686962 7.420029 6.437890 42 H 11.917861 12.915102 12.748390 11.548533 10.429317 43 H 11.041034 12.199879 12.307105 11.269301 10.008656 44 H 7.079159 8.231563 8.542520 7.773739 6.544886 45 H 5.410647 6.504526 6.799921 6.087581 4.905458 46 H 6.455622 7.444940 7.325029 6.171662 4.940263 47 H 6.781539 7.939872 8.095278 7.133369 5.819698 48 H 7.837384 8.942263 8.944793 7.837649 6.554608 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632466 5.621167 6.441452 7.202654 7.212437 33 H 3.159407 3.675094 4.079790 4.074762 3.605326 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308955 8.319966 9.601896 10.029277 9.214230 37 H 8.332907 9.145065 10.510830 11.152249 10.504619 38 H 10.048661 10.634173 12.017426 12.841744 12.370579 39 H 8.152621 8.197146 9.483166 10.611987 10.585483 40 H 5.907145 6.143118 7.482459 8.487882 8.324962 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737678 3.984989 4.916937 4.971728 4.037016 45 H 3.460847 4.488794 5.708103 6.128454 5.422334 46 H 3.319676 3.649369 4.728945 5.435011 5.218840 47 H 4.008405 4.724711 5.634926 5.958564 5.406880 48 H 2.672290 3.194738 3.928179 4.238167 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475147 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010018 4.969362 0.000000 35 H 2.826929 7.126646 4.785363 3.487391 0.000000 36 H 7.859419 8.783127 8.577343 5.236160 5.210873 37 H 9.129078 8.378660 9.263212 5.637338 6.806614 38 H 11.024118 9.108174 10.880989 7.021738 8.932116 39 H 9.440415 7.369334 9.486333 5.014773 8.081944 40 H 7.132149 6.467007 7.583468 2.759785 5.632373 41 H 3.363346 5.283871 4.234909 3.181684 4.520640 42 H 3.383818 7.982263 4.839144 6.933178 6.051494 43 H 2.132396 7.998815 4.107309 6.554534 4.561648 44 H 2.797579 5.158133 2.682917 3.643487 2.564179 45 H 4.097902 4.599046 3.786464 2.557951 3.027839 46 H 4.243010 7.410252 6.252559 2.657536 3.060027 47 H 4.430190 8.593116 6.840820 3.887156 2.515055 48 H 3.071197 7.888907 5.748335 3.758125 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316831 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282464 4.951336 4.297472 0.000000 40 H 4.744073 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818494 10.104405 7.357880 5.461454 42 H 11.090579 12.234530 13.912996 11.588436 9.506450 43 H 9.720780 11.144189 13.114222 11.544356 9.240919 44 H 6.057806 7.089656 9.035799 8.288392 6.108182 45 H 4.862705 5.513335 7.320657 6.657575 4.598301 46 H 5.800495 6.886165 8.469130 6.398717 4.061166 47 H 5.352229 6.962550 8.868297 7.552883 5.162261 48 H 6.692213 8.111074 9.929687 8.105295 5.719403 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970744 4.510907 0.000000 45 H 4.571645 7.186169 6.067951 1.770419 0.000000 46 H 3.490859 6.388985 6.052363 4.763454 4.409807 47 H 4.893711 6.871962 5.985337 4.911939 4.828097 48 H 3.557463 5.133461 4.547527 4.419072 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715875518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 0.000007 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2836 2412. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 0.000000437 0.000000140 2 9 0.000000337 0.000000924 0.000000530 3 9 -0.000000128 0.000000492 0.000000016 4 8 -0.000000001 -0.000000057 -0.000000094 5 7 0.000000466 0.000000054 0.000000287 6 7 0.000000762 -0.000000543 0.000000585 7 7 0.000000546 -0.000000395 0.000000718 8 7 -0.000000181 0.000000028 -0.000000016 9 7 -0.000000462 -0.000001794 -0.000000908 10 6 0.000000689 -0.000000638 0.000000142 11 6 0.000000813 0.000000135 0.000000441 12 6 0.000000288 0.000000018 0.000000332 13 6 -0.000000004 0.000000279 0.000000205 14 6 -0.000000091 0.000000539 -0.000000030 15 6 -0.000000407 0.000000723 -0.000000126 16 6 0.000000206 0.000000300 0.000000173 17 6 -0.000000064 0.000000010 -0.000000133 18 6 -0.000000124 -0.000000077 -0.000000304 19 6 -0.000000523 -0.000001504 -0.000000860 20 6 -0.000000270 -0.000000511 -0.000000360 21 6 -0.000000195 -0.000000709 -0.000000421 22 6 -0.000000252 -0.000001110 -0.000000516 23 6 -0.000000285 -0.000001208 -0.000000621 24 6 -0.000000405 -0.000000912 -0.000000592 25 6 -0.000000430 -0.000000610 -0.000000484 26 6 0.000000009 0.000000542 0.000000278 27 6 0.000000110 0.000000345 -0.000000008 28 6 -0.000000115 0.000000679 0.000000144 29 6 0.000000084 0.000000916 0.000000354 30 6 0.000000288 0.000001004 0.000000463 31 6 0.000000071 0.000000952 0.000000309 32 1 0.000000698 -0.000000893 0.000000333 33 1 0.000000714 0.000000233 0.000000711 34 1 -0.000000140 -0.000000113 -0.000000105 35 1 -0.000000033 0.000000780 0.000000212 36 1 -0.000000117 0.000000011 -0.000000110 37 1 -0.000000095 -0.000000656 -0.000000219 38 1 -0.000000219 -0.000001236 -0.000000476 39 1 -0.000000506 -0.000001038 -0.000000758 40 1 -0.000000386 -0.000000445 -0.000000488 41 1 -0.000000142 0.000000161 -0.000000062 42 1 0.000000095 0.000001061 0.000000418 43 1 0.000000333 0.000001247 0.000000645 44 1 0.000000457 0.000000404 0.000000458 45 1 0.000000341 -0.000000007 0.000000373 46 1 -0.000000496 0.000000472 -0.000000285 47 1 -0.000000526 0.000000837 -0.000000181 48 1 -0.000000400 0.000000873 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000134 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= 3.14D-11 DEPred=-5.37D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00120 0.00266 0.00307 0.00385 0.00812 Eigenvalues --- 0.00974 0.01129 0.01234 0.01506 0.01660 Eigenvalues --- 0.01815 0.01893 0.02056 0.02116 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02225 0.02226 Eigenvalues --- 0.02235 0.02238 0.02258 0.02264 0.02271 Eigenvalues --- 0.02280 0.02297 0.02300 0.02332 0.02396 Eigenvalues --- 0.02486 0.02515 0.02565 0.03242 0.04367 Eigenvalues --- 0.04675 0.05027 0.05166 0.05511 0.05541 Eigenvalues --- 0.05612 0.05954 0.06704 0.06741 0.06992 Eigenvalues --- 0.07509 0.08511 0.08545 0.09571 0.12714 Eigenvalues --- 0.15283 0.15687 0.15799 0.15978 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16033 0.16068 0.16293 0.17203 0.17396 Eigenvalues --- 0.18822 0.19423 0.20640 0.21781 0.22045 Eigenvalues --- 0.22461 0.23002 0.23350 0.23454 0.23687 Eigenvalues --- 0.24109 0.24537 0.24585 0.24888 0.25001 Eigenvalues --- 0.25012 0.25192 0.25778 0.25879 0.26369 Eigenvalues --- 0.27942 0.29227 0.29597 0.30309 0.30523 Eigenvalues --- 0.32362 0.33032 0.34030 0.34582 0.34652 Eigenvalues --- 0.34713 0.34949 0.35002 0.35068 0.35501 Eigenvalues --- 0.35537 0.35570 0.35599 0.35605 0.35661 Eigenvalues --- 0.35775 0.35939 0.36063 0.36296 0.36426 Eigenvalues --- 0.38955 0.40345 0.40494 0.42412 0.42739 Eigenvalues --- 0.43279 0.43712 0.45756 0.46108 0.46599 Eigenvalues --- 0.47067 0.47258 0.47274 0.47635 0.48042 Eigenvalues --- 0.48326 0.48650 0.49986 0.51870 0.52075 Eigenvalues --- 0.52585 0.53020 0.54068 0.55799 0.59945 Eigenvalues --- 0.64830 0.67034 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.90399704D-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: 0.14199 0.85801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 0.00000 1.91570 A22 1.92457 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 -0.00000 0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A50 2.07660 0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 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D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.864699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926611 6.672203 2 9 0 -1.993586 10.817231 2.821818 3 9 0 2.363548 9.382190 -0.058456 4 8 0 1.085031 8.419807 4.465504 5 7 0 1.126379 11.195094 5.090722 6 7 0 2.138342 10.916555 5.943584 7 7 0 2.709315 12.614127 4.570798 8 7 0 -0.491439 7.381725 6.489784 9 7 0 3.767688 4.254608 11.992257 10 6 0 3.059537 11.790710 5.592852 11 6 0 1.488264 12.206425 4.283100 12 6 0 -0.102303 10.427917 5.114142 13 6 0 -0.055357 9.191514 4.177612 14 6 0 -1.350359 8.337798 4.372576 15 6 0 -1.366087 7.115839 3.443475 16 6 0 -1.476984 7.878976 5.802319 17 6 0 -2.193301 7.229911 8.033606 18 6 0 -0.873910 7.013872 7.765440 19 6 0 2.984736 4.723045 11.280279 20 6 0 0.121517 6.431387 8.682717 21 6 0 -0.114383 6.372653 10.060455 22 6 0 0.817969 5.811183 10.914693 23 6 0 2.013825 5.303009 10.398427 24 6 0 2.264739 5.363673 9.025154 25 6 0 1.323224 5.924316 8.178942 26 6 0 0.067494 9.650293 2.727965 27 6 0 1.176739 9.297970 1.963415 28 6 0 1.279858 9.738291 0.655712 29 6 0 0.315433 10.527900 0.056544 30 6 0 -0.796430 10.886752 0.807883 31 6 0 -0.896784 10.445709 2.113902 32 1 0 4.015531 11.841478 6.094913 33 1 0 0.838767 12.610005 3.519879 34 1 0 0.919196 7.979482 5.321646 35 1 0 -2.207800 8.972040 4.139012 36 1 0 -2.743514 7.004443 8.934298 37 1 0 -1.027593 6.783591 10.475243 38 1 0 0.628530 5.771684 11.980929 39 1 0 3.192394 4.969825 8.626545 40 1 0 1.512478 5.966229 7.113610 41 1 0 1.953123 8.682003 2.395801 42 1 0 0.435096 10.851220 -0.970231 43 1 0 -1.586111 11.502898 0.395097 44 1 0 -0.929113 11.081871 4.837998 45 1 0 -0.242597 10.104499 6.144835 46 1 0 -0.482446 6.499393 3.616577 47 1 0 -2.255718 6.510050 3.627333 48 1 0 -1.374938 7.425205 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798646 0.000000 5 N 5.479484 3.876195 5.597432 2.845140 0.000000 6 N 5.970014 5.179587 6.199152 3.086735 1.352415 7 N 7.663354 5.329639 5.656410 4.499079 2.188530 8 N 2.551466 5.245294 7.418373 2.767775 4.372240 9 N 9.342497 12.663224 13.171309 9.010968 10.137950 10 C 7.248475 5.844685 6.182447 4.066027 2.084225 11 C 6.630718 4.023491 5.252764 3.812393 1.343877 12 C 4.117043 2.997210 5.824924 2.421363 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875194 2.438541 3.848909 15 C 3.698410 3.805327 5.595539 2.958522 5.056295 16 C 1.734963 4.217061 7.166452 2.939981 4.275570 17 C 1.718592 6.330204 9.533030 4.989455 5.950085 18 C 2.540229 6.337082 8.792236 4.087013 5.351438 19 C 8.188027 11.552850 12.274381 7.982236 9.146121 20 C 3.985085 7.619673 9.494317 4.760993 6.050213 21 C 4.700178 8.699628 10.843884 6.077245 7.035174 22 C 6.072749 9.922700 11.642633 6.961916 7.937270 23 C 6.758696 10.191712 11.229801 6.765846 7.979722 24 C 6.291632 9.292792 9.933288 5.614452 7.126085 25 C 4.977396 7.977507 8.994104 4.480383 6.112034 26 C 5.272498 2.370360 3.620481 2.359771 3.015007 27 C 6.427274 3.618835 2.345969 2.653306 3.658095 28 C 7.589747 4.070819 1.345819 4.036195 4.670668 29 C 7.834293 3.614143 2.349607 4.947249 5.142541 30 C 6.921643 2.343918 3.605512 4.796239 4.704782 31 C 5.608276 1.357258 4.059555 3.682649 3.676441 32 H 8.034922 6.918939 6.829428 4.790682 3.126245 33 H 6.814261 3.423967 5.054526 4.302628 2.133599 34 H 4.124313 4.773496 5.744497 0.976917 3.230543 35 H 2.846437 2.277195 6.219661 3.354741 4.118794 36 H 2.454007 7.243076 10.611569 6.052366 6.878278 37 H 4.423935 8.705074 11.367118 6.577031 7.286565 38 H 6.769692 10.780647 12.688296 7.981388 8.782721 39 H 7.115329 9.735574 9.776769 5.801519 7.451472 40 H 4.919002 7.365065 7.989471 3.635274 5.619802 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865947 4.503254 2.590041 5.990109 6.109933 43 H 7.357137 2.554438 4.505876 5.762696 5.431504 44 H 4.185128 2.295238 6.140505 3.358886 2.074063 45 H 3.535568 3.823138 6.767167 2.724139 2.043195 46 H 4.195045 4.643157 5.469559 2.620238 5.177936 47 H 3.434916 4.389689 6.570529 3.938312 5.960681 48 H 4.593047 3.474045 4.882171 3.364398 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426925 0.000000 9 N 9.144548 11.228525 7.628646 0.000000 10 C 1.317482 1.358406 5.731759 9.911947 0.000000 11 C 2.200812 1.319075 5.662721 11.307443 2.087384 12 C 2.438695 3.602768 3.364982 10.019733 3.476148 13 C 3.302535 4.417272 2.968441 10.002869 4.296660 14 C 4.614011 5.899766 2.476769 10.046213 5.732265 15 C 5.742561 6.936205 3.180518 10.374197 6.786780 16 C 4.724132 6.439208 1.300447 8.885829 5.993793 17 C 6.059923 8.063279 2.302774 7.749628 7.372277 18 C 5.255831 7.376184 1.381629 6.857402 6.558226 19 C 8.219262 10.361572 6.488546 1.157307 9.072172 20 C 5.629136 7.863260 2.467350 5.383863 6.848472 21 C 6.532262 8.778702 3.729623 4.825811 7.706399 22 C 7.247078 9.492220 4.874523 3.504984 8.312723 23 C 7.167499 9.375362 5.086739 2.591423 8.141089 24 C 6.351893 8.521034 4.254075 3.506078 7.329338 25 C 5.530253 7.726159 2.875813 4.827494 6.642080 26 C 4.028900 4.377164 4.428328 11.341603 4.662755 27 C 4.402981 4.488222 5.190648 11.520686 4.788684 28 C 5.485151 5.063761 6.536611 12.836562 5.635160 29 C 6.175054 5.519195 7.206666 13.918819 6.306783 30 C 5.915167 5.425275 6.682980 13.780665 6.211405 31 C 4.909191 4.872610 5.357298 12.556629 5.437334 32 H 2.098146 2.150840 6.352802 9.612527 1.081002 33 H 3.229708 2.145554 6.158302 12.254486 3.146472 34 H 3.240297 5.024763 1.926591 8.153873 4.379506 35 H 5.091814 6.134270 3.316793 10.937736 6.148446 36 H 6.934084 8.957792 3.345121 7.701199 8.230979 37 H 6.902208 9.100666 4.065601 5.629548 8.100223 38 H 8.074576 10.298483 5.830887 3.486540 9.107470 39 H 6.608548 8.667053 4.894246 3.488626 7.466285 40 H 5.125075 7.217539 2.531496 5.640640 6.215358 41 H 4.196939 4.556757 4.942399 10.723173 4.594491 42 H 7.120826 6.243631 8.279353 14.921379 7.130526 43 H 6.708283 6.092783 7.438251 14.686558 6.977216 44 H 3.264802 3.956939 4.075664 10.947826 4.120872 45 H 2.523650 4.182059 2.755795 9.192168 3.748611 46 H 5.638689 6.963322 3.005646 9.656848 6.667034 47 H 6.640035 7.924736 3.473632 10.551795 7.746003 48 H 6.091843 6.952066 4.187232 11.338750 6.995380 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388743 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562303 1.535141 0.000000 16 C 5.461459 2.976648 2.526549 1.506890 2.481697 17 C 7.237811 4.808616 4.825700 3.916773 4.665469 18 C 6.683499 4.390952 4.276057 3.673052 4.351093 19 C 10.353788 8.949672 8.925092 8.920530 9.277425 20 C 7.387536 5.362563 5.286356 4.937423 5.489180 21 C 8.365357 6.396196 6.523596 6.143403 6.775212 22 C 9.237231 7.470443 7.587990 7.340622 7.892485 23 C 9.237456 7.659397 7.622370 7.539136 7.942387 24 C 8.361414 6.822424 6.598020 6.600063 6.885355 25 C 7.393898 5.630946 5.346561 5.240359 5.574654 26 C 3.312226 2.515427 1.525467 2.537262 2.998428 27 C 3.733242 3.583268 2.536151 3.621078 3.663091 28 C 4.392386 4.718427 3.805988 4.763874 4.652946 29 C 4.696462 5.075806 4.348174 5.118549 5.093229 30 C 4.363312 4.385910 3.844229 4.417130 4.635800 31 C 3.673417 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462804 5.222114 6.635886 7.636988 33 H 1.080384 2.861607 3.594183 4.875563 5.920564 34 H 4.389700 2.661082 1.930697 2.485961 3.081545 35 H 4.913542 2.739265 2.163948 1.091797 2.153540 36 H 8.161018 5.769728 5.885196 4.952578 5.662053 37 H 8.606934 6.548182 6.812011 6.305735 7.047746 38 H 10.069837 8.328709 8.547204 8.269703 8.869801 39 H 8.610340 7.278927 6.939997 7.076447 7.228371 40 H 6.852183 5.148985 4.634723 4.618814 4.803918 41 H 4.024865 3.829148 2.732846 3.865114 3.816759 42 H 5.526593 6.122711 5.430972 6.168527 6.056248 43 H 5.006326 5.062278 4.689683 5.088593 5.346710 44 H 2.723278 1.089737 2.184722 2.814961 4.226707 45 H 3.298489 1.089316 2.176825 2.736653 4.182303 46 H 6.074385 4.221435 2.782926 2.168995 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883465 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160552 3.753884 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292238 6.769295 27 C 4.877804 7.244395 6.563974 10.535785 7.381045 28 C 6.127381 8.531596 7.912610 11.871846 8.758435 29 C 6.575979 8.989105 8.555116 12.914866 9.551434 30 C 5.869776 8.217957 7.963215 12.726334 9.094280 31 C 4.530913 6.860409 6.611952 11.482054 7.765375 32 H 6.778993 7.973373 7.071285 8.866941 7.150465 33 H 5.740633 7.649352 7.230128 11.270898 8.083605 34 H 2.445982 4.195739 3.181157 7.097615 3.785458 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742201 2.723910 4.581780 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021950 2.686500 4.590662 2.147846 41 H 4.900495 7.147465 6.293473 9.781183 6.924260 42 H 7.639223 10.054424 9.630716 13.933062 10.621331 43 H 6.510205 8.773479 8.659130 13.614193 9.865134 44 H 3.389486 5.162139 5.012143 9.861839 6.124761 45 H 2.567874 3.954233 3.546391 8.108546 4.479417 46 H 2.769445 4.792789 4.198927 8.597039 5.102467 47 H 2.685321 4.465125 4.391714 9.445810 5.586980 48 H 3.436884 5.699000 5.407385 10.257688 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033767 9.073285 9.029014 7.928278 6.721081 27 C 8.705546 9.613105 9.370692 8.156629 7.073598 28 C 10.085664 10.994644 10.729908 9.494989 8.434885 29 C 10.841082 11.849024 11.710619 10.531144 9.390527 30 C 10.317575 11.424329 11.447894 10.363334 9.135164 31 C 8.963796 10.093222 10.176069 9.142632 7.883917 32 H 7.917686 8.355785 8.079520 7.322127 6.826749 33 H 9.088024 10.045282 10.103830 9.211448 8.163333 34 H 5.109451 5.999495 5.842553 4.729578 3.542751 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929116 4.246175 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267684 9.060999 8.686963 7.420023 6.437883 42 H 11.917866 12.915107 12.748390 11.548528 10.429312 43 H 11.041039 12.199882 12.307103 11.269295 10.008649 44 H 7.079165 8.231566 8.542512 7.773722 6.544869 45 H 5.410655 6.504530 6.799912 6.087561 4.905438 46 H 6.455625 7.444945 7.325039 6.171675 4.940276 47 H 6.781537 7.939873 8.095287 7.133384 5.819712 48 H 7.837385 8.942266 8.944800 7.837659 6.554617 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632461 5.621160 6.441444 7.202646 7.212430 33 H 3.159412 3.675102 4.079798 4.074767 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036652 4.988414 5.045191 4.093227 36 H 7.308958 8.319968 9.601897 10.029279 9.214233 37 H 8.332918 9.145076 10.510841 11.152259 10.504629 38 H 10.048668 10.634182 12.017435 12.841752 12.370586 39 H 8.152609 8.197135 9.483156 10.611976 10.585473 40 H 5.907131 6.143105 7.482447 8.487871 8.324950 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737678 3.984990 4.916938 4.971729 4.037016 45 H 3.460847 4.488795 5.708103 6.128455 5.422334 46 H 3.319674 3.649366 4.728943 5.435009 5.218838 47 H 4.008404 4.724710 5.634924 5.958563 5.406879 48 H 2.672290 3.194737 3.928177 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475141 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010014 4.969364 0.000000 35 H 2.826930 7.126645 4.785361 3.487391 0.000000 36 H 7.859423 8.783149 8.577354 5.236163 5.210872 37 H 9.129088 8.378700 9.263234 5.637349 6.806616 38 H 11.024125 9.108203 10.881002 7.021746 8.932117 39 H 9.440403 7.369283 9.486304 5.014761 8.081941 40 H 7.132136 6.466959 7.583439 2.759765 5.632370 41 H 3.363346 5.283865 4.234919 3.181684 4.520640 42 H 3.383818 7.982254 4.839149 6.933178 6.051495 43 H 2.132396 7.998808 4.107308 6.554534 4.561649 44 H 2.797578 5.158133 2.682914 3.643485 2.564178 45 H 4.097902 4.599048 3.786463 2.557949 3.027839 46 H 4.243009 7.410250 6.252562 2.657540 3.060027 47 H 4.430190 8.593115 6.840821 3.887159 2.515056 48 H 3.071197 7.888903 5.748337 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.708752 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744077 4.291925 4.950758 2.470610 0.000000 41 H 8.223415 8.818505 10.104415 7.357869 5.461440 42 H 11.090580 12.234540 13.913004 11.588427 9.506439 43 H 9.720784 11.144198 13.114228 11.544345 9.240908 44 H 6.057817 7.089672 9.035807 8.288367 6.108156 45 H 4.862719 5.513355 7.320666 6.657547 4.598271 46 H 5.800488 6.886164 8.469133 6.398735 4.061185 47 H 5.352219 6.962542 8.868294 7.552903 5.162283 48 H 6.692207 8.111072 9.929689 8.105308 5.719415 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970745 4.510907 0.000000 45 H 4.571645 7.186169 6.067951 1.770419 0.000000 46 H 3.490857 6.388983 6.052361 4.763453 4.409807 47 H 4.893710 6.871960 5.985337 4.911938 4.828098 48 H 3.557462 5.133459 4.547526 4.419071 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716128207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 -0.000006 0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000489 0.000000122 2 9 0.000000321 0.000000910 0.000000520 3 9 -0.000000142 0.000000531 0.000000038 4 8 -0.000000058 0.000000002 -0.000000066 5 7 0.000000634 0.000000015 0.000000373 6 7 0.000000548 -0.000000514 0.000000326 7 7 0.000000661 -0.000000314 0.000000540 8 7 -0.000000129 -0.000000070 -0.000000176 9 7 -0.000000525 -0.000001798 -0.000000957 10 6 0.000000650 -0.000000611 0.000000441 11 6 0.000000663 -0.000000036 0.000000491 12 6 0.000000369 0.000000153 0.000000354 13 6 0.000000051 0.000000240 0.000000155 14 6 -0.000000111 0.000000509 0.000000055 15 6 -0.000000406 0.000000702 -0.000000140 16 6 -0.000000125 0.000000322 -0.000000001 17 6 -0.000000130 0.000000110 -0.000000068 18 6 -0.000000198 -0.000000138 -0.000000156 19 6 -0.000000348 -0.000001573 -0.000000715 20 6 -0.000000227 -0.000000513 -0.000000309 21 6 -0.000000181 -0.000000638 -0.000000384 22 6 -0.000000285 -0.000000973 -0.000000470 23 6 -0.000000372 -0.000001182 -0.000000677 24 6 -0.000000432 -0.000001031 -0.000000703 25 6 -0.000000412 -0.000000676 -0.000000502 26 6 0.000000038 0.000000539 0.000000216 27 6 -0.000000005 0.000000408 0.000000075 28 6 -0.000000014 0.000000624 0.000000120 29 6 0.000000068 0.000000937 0.000000351 30 6 0.000000210 0.000001003 0.000000487 31 6 0.000000164 0.000000851 0.000000352 32 1 0.000000721 -0.000000854 0.000000361 33 1 0.000000747 0.000000217 0.000000694 34 1 -0.000000136 -0.000000081 -0.000000131 35 1 0.000000016 0.000000748 0.000000218 36 1 -0.000000097 0.000000048 -0.000000087 37 1 -0.000000033 -0.000000555 -0.000000218 38 1 -0.000000164 -0.000001147 -0.000000458 39 1 -0.000000547 -0.000001154 -0.000000767 40 1 -0.000000433 -0.000000545 -0.000000507 41 1 -0.000000134 0.000000191 -0.000000060 42 1 0.000000104 0.000001070 0.000000394 43 1 0.000000321 0.000001238 0.000000622 44 1 0.000000471 0.000000371 0.000000497 45 1 0.000000347 -0.000000012 0.000000330 46 1 -0.000000508 0.000000476 -0.000000292 47 1 -0.000000513 0.000000843 -0.000000190 48 1 -0.000000400 0.000000868 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000056 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= -3.05D-11 DEPred=-4.86D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00298 0.00369 0.00470 0.00789 Eigenvalues --- 0.00970 0.01101 0.01256 0.01392 0.01642 Eigenvalues --- 0.01814 0.01893 0.02048 0.02114 0.02124 Eigenvalues --- 0.02175 0.02186 0.02212 0.02221 0.02225 Eigenvalues --- 0.02237 0.02238 0.02250 0.02260 0.02264 Eigenvalues --- 0.02274 0.02295 0.02300 0.02324 0.02389 Eigenvalues --- 0.02486 0.02514 0.02561 0.03239 0.04375 Eigenvalues --- 0.04648 0.04917 0.05152 0.05422 0.05509 Eigenvalues --- 0.05606 0.05984 0.06447 0.06698 0.06901 Eigenvalues --- 0.07402 0.08446 0.08522 0.09539 0.12688 Eigenvalues --- 0.14832 0.15590 0.15734 0.15967 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16031 0.16061 0.16235 0.16969 0.17300 Eigenvalues --- 0.18805 0.19387 0.21027 0.22037 0.22076 Eigenvalues --- 0.22714 0.23025 0.23214 0.23352 0.23684 Eigenvalues --- 0.24075 0.24554 0.24630 0.24844 0.24989 Eigenvalues --- 0.25007 0.25245 0.25767 0.25854 0.26346 Eigenvalues --- 0.27562 0.29099 0.29588 0.30197 0.30488 Eigenvalues --- 0.32114 0.33051 0.33937 0.34553 0.34637 Eigenvalues --- 0.34713 0.34895 0.34951 0.35063 0.35493 Eigenvalues --- 0.35534 0.35567 0.35591 0.35599 0.35668 Eigenvalues --- 0.35774 0.35934 0.36054 0.36245 0.36410 Eigenvalues --- 0.38559 0.40429 0.40701 0.42419 0.42720 Eigenvalues --- 0.43160 0.43587 0.45788 0.46109 0.46630 Eigenvalues --- 0.47097 0.47247 0.47269 0.47661 0.47732 Eigenvalues --- 0.48318 0.48664 0.49854 0.51718 0.52053 Eigenvalues --- 0.52645 0.53072 0.54051 0.55823 0.59909 Eigenvalues --- 0.64392 0.66878 1.30645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.03806136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72800 0.27200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.406512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977356 7.926624 6.672208 2 9 0 -1.993585 10.817228 2.821818 3 9 0 2.363554 9.382193 -0.058454 4 8 0 1.085033 8.419806 4.465505 5 7 0 1.126376 11.195098 5.090718 6 7 0 2.138348 10.916560 5.943570 7 7 0 2.709298 12.614147 4.570792 8 7 0 -0.491439 7.381722 6.489784 9 7 0 3.767681 4.254591 11.992256 10 6 0 3.059534 11.790724 5.592837 11 6 0 1.488248 12.206438 4.283100 12 6 0 -0.102302 10.427915 5.114143 13 6 0 -0.055354 9.191512 4.177613 14 6 0 -1.350356 8.337795 4.372576 15 6 0 -1.366081 7.115835 3.443478 16 6 0 -1.476981 7.878977 5.802321 17 6 0 -2.193298 7.229923 8.033611 18 6 0 -0.873909 7.013874 7.765442 19 6 0 2.984730 4.723032 11.280279 20 6 0 0.121517 6.431385 8.682719 21 6 0 -0.114381 6.372656 10.060457 22 6 0 0.817969 5.811182 10.914694 23 6 0 2.013821 5.303000 10.398428 24 6 0 2.264732 5.363659 9.025153 25 6 0 1.323219 5.924305 8.178942 26 6 0 0.067497 9.650292 2.727965 27 6 0 1.176742 9.297971 1.963416 28 6 0 1.279862 9.738292 0.655714 29 6 0 0.315436 10.527900 0.056545 30 6 0 -0.796428 10.886751 0.807883 31 6 0 -0.896782 10.445707 2.113902 32 1 0 4.015531 11.841495 6.094891 33 1 0 0.838742 12.610019 3.519887 34 1 0 0.919198 7.979479 5.321646 35 1 0 -2.207797 8.972036 4.139010 36 1 0 -2.743511 7.004461 8.934305 37 1 0 -1.027587 6.783601 10.475246 38 1 0 0.628533 5.771687 11.980931 39 1 0 3.192385 4.969804 8.626544 40 1 0 1.512471 5.966215 7.113610 41 1 0 1.953128 8.682005 2.395803 42 1 0 0.435100 10.851220 -0.970230 43 1 0 -1.586109 11.502895 0.395097 44 1 0 -0.929116 11.081866 4.838003 45 1 0 -0.242591 10.104496 6.144836 46 1 0 -0.482440 6.499390 3.616582 47 1 0 -2.255712 6.510046 3.627335 48 1 0 -1.374931 7.425200 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914153 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649276 4.234056 4.798646 0.000000 5 N 5.479475 3.876190 5.597428 2.845144 0.000000 6 N 5.970013 5.179582 6.199136 3.086734 1.352415 7 N 7.663345 5.329629 5.656411 4.499090 2.188530 8 N 2.551466 5.245295 7.418375 2.767777 4.372248 9 N 9.342497 12.663227 13.171313 9.010970 10.137966 10 C 7.248472 5.844677 6.182435 4.066032 2.084225 11 C 6.630706 4.023482 5.252771 3.812405 1.343877 12 C 4.117033 2.997211 5.824924 2.421363 1.448713 13 C 4.044878 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875195 2.438541 3.848910 15 C 3.698416 3.805329 5.595541 2.958521 5.056296 16 C 1.734963 4.217060 7.166453 2.939982 4.275571 17 C 1.718592 6.330200 9.533031 4.989454 5.950081 18 C 2.540229 6.337080 8.792237 4.087013 5.351441 19 C 8.188027 11.552853 12.274384 7.982238 9.146135 20 C 3.985085 7.619674 9.494319 4.760995 6.050221 21 C 4.700178 8.699627 10.843884 6.077245 7.035178 22 C 6.072749 9.922700 11.642634 6.961916 7.937277 23 C 6.758696 10.191714 11.229804 6.765848 7.979735 24 C 6.291632 9.292795 9.933292 5.614456 7.126102 25 C 4.977396 7.977510 8.994108 4.480388 6.112049 26 C 5.272496 2.370360 3.620481 2.359772 3.015004 27 C 6.427273 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142536 30 C 6.921640 2.343918 3.605512 4.796239 4.704777 31 C 5.608272 1.357258 4.059555 3.682649 3.676437 32 H 8.034922 6.918931 6.829410 4.790685 3.126245 33 H 6.814244 3.423956 5.054546 4.302643 2.133599 34 H 4.124311 4.773496 5.744497 0.976917 3.230551 35 H 2.846436 2.277194 6.219661 3.354741 4.118794 36 H 2.454007 7.243070 10.611570 6.052365 6.878272 37 H 4.423935 8.705071 11.367117 6.577030 7.286564 38 H 6.769692 10.780647 12.688296 7.981388 8.782726 39 H 7.115329 9.735579 9.776775 5.801525 7.451493 40 H 4.919002 7.365068 7.989477 3.635281 5.619820 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865945 4.503254 2.590041 5.990109 6.109927 43 H 7.357133 2.554438 4.505876 5.762696 5.431498 44 H 4.185110 2.295240 6.140509 3.358886 2.074062 45 H 3.535561 3.823143 6.767165 2.724136 2.043196 46 H 4.195050 4.643160 5.469563 2.620237 5.177938 47 H 3.434925 4.389690 6.570531 3.938311 5.960681 48 H 4.593053 3.474048 4.882172 3.364396 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439506 6.426937 0.000000 9 N 9.144570 11.228556 7.628646 0.000000 10 C 1.317482 1.358406 5.731773 9.911979 0.000000 11 C 2.200812 1.319075 5.662729 11.307465 2.087384 12 C 2.438695 3.602768 3.364983 10.019737 3.476148 13 C 3.302533 4.417275 2.968442 10.002872 4.296660 14 C 4.614012 5.899768 2.476769 10.046212 5.732267 15 C 5.742560 6.936208 3.180515 10.374191 6.786781 16 C 4.724137 6.439211 1.300447 8.885829 5.993799 17 C 6.059927 8.063276 2.302774 7.749628 7.372281 18 C 5.255841 7.376192 1.381629 6.857402 6.558237 19 C 8.219283 10.361601 6.488545 1.157307 9.072203 20 C 5.629151 7.863275 2.467350 5.383863 6.848491 21 C 6.532274 8.778712 3.729623 4.825812 7.706414 22 C 7.247093 9.492236 4.874523 3.504984 8.312743 23 C 7.167519 9.375388 5.086738 2.591423 8.141117 24 C 6.351917 8.521065 4.254075 3.506078 7.329370 25 C 5.530274 7.726186 2.875813 4.827494 6.642108 26 C 4.028892 4.377163 4.428329 11.341606 4.662749 27 C 4.402970 4.488224 5.190650 11.520689 4.788676 28 C 5.485138 5.063760 6.536613 12.836565 5.635148 29 C 6.175041 5.519187 7.206667 13.918822 6.306769 30 C 5.915156 5.425264 6.682981 13.780668 6.211392 31 C 4.909182 4.872602 5.357299 12.556632 5.437324 32 H 2.098146 2.150840 6.352818 9.612567 1.081002 33 H 3.229708 2.145554 6.158308 12.254505 3.146472 34 H 3.240303 5.024777 1.926592 8.153875 4.379517 35 H 5.091815 6.134267 3.316794 10.937737 6.148446 36 H 6.934086 8.957786 3.345121 7.701199 8.230980 37 H 6.902217 9.100668 4.065601 5.629548 8.100232 38 H 8.074590 10.298495 5.830887 3.486540 9.107487 39 H 6.608574 8.667091 4.894246 3.488626 7.466323 40 H 5.125098 7.217570 2.531496 5.640640 6.215389 41 H 4.196927 4.556765 4.942401 10.723176 4.594486 42 H 7.120811 6.243622 8.279354 14.921383 7.130510 43 H 6.708273 6.092769 7.438252 14.686561 6.977202 44 H 3.264803 3.956936 4.075661 10.947827 4.120872 45 H 2.523653 4.182058 2.755797 9.192170 3.748612 46 H 5.638687 6.963329 3.005641 9.656840 6.667037 47 H 6.640036 7.924739 3.473628 10.551789 7.746005 48 H 6.091839 6.952067 4.187230 11.338744 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535140 0.000000 16 C 5.461459 2.976646 2.526549 1.506890 2.481698 17 C 7.237804 4.808608 4.825698 3.916773 4.665472 18 C 6.683502 4.390949 4.276056 3.673051 4.351092 19 C 10.353808 8.949676 8.925094 8.920529 9.277420 20 C 7.387546 5.362563 5.286357 4.937422 5.489177 21 C 8.365362 6.396193 6.523595 6.143402 6.775211 22 C 9.237240 7.470443 7.587990 7.340621 7.892482 23 C 9.237474 7.659400 7.622372 7.539135 7.942383 24 C 8.361437 6.822430 6.598024 6.600062 6.885349 25 C 7.393917 5.630951 5.346564 5.240359 5.574649 26 C 3.312228 2.515427 1.525467 2.537262 2.998429 27 C 3.733249 3.583268 2.536151 3.621079 3.663093 28 C 4.392390 4.718427 3.805988 4.763875 4.652948 29 C 4.696461 5.075806 4.348174 5.118549 5.093231 30 C 4.363306 4.385911 3.844229 4.417131 4.635803 31 C 3.673412 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222113 6.635889 7.636989 33 H 1.080384 2.861606 3.594189 4.875564 5.920569 34 H 4.389712 2.661083 1.930697 2.485960 3.081541 35 H 4.913539 2.739266 2.163947 1.091797 2.153540 36 H 8.161008 5.769719 5.885193 4.952578 5.662058 37 H 8.606931 6.548176 6.812009 6.305734 7.047746 38 H 10.069843 8.328707 8.547204 8.269703 8.869799 39 H 8.610369 7.278935 6.940002 7.076447 7.228363 40 H 6.852208 5.148993 4.634728 4.618813 4.803911 41 H 4.024876 3.829148 2.732846 3.865115 3.816760 42 H 5.526591 6.122711 5.430973 6.168528 6.056251 43 H 5.006317 5.062279 4.689683 5.088593 5.346712 44 H 2.723275 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182304 46 H 6.074393 4.221434 2.782927 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869707 6.254539 5.763082 10.292240 6.769296 27 C 4.877805 7.244395 6.563975 10.535788 7.381046 28 C 6.127381 8.531596 7.912611 11.871849 8.758436 29 C 6.575979 8.989104 8.555116 12.914869 9.551435 30 C 5.869775 8.217954 7.963215 12.726337 9.094280 31 C 4.530912 6.860406 6.611951 11.482056 7.765376 32 H 6.779000 7.973380 7.071300 8.866979 7.150488 33 H 5.740630 7.649340 7.230127 11.270914 8.083610 34 H 2.445981 4.195738 3.181158 7.097618 3.785459 35 H 2.120253 4.266507 4.331819 9.798678 5.703148 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742201 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021950 2.686500 4.590663 2.147846 41 H 4.900497 7.147466 6.293474 9.781186 6.924262 42 H 7.639223 10.054423 9.630716 13.933064 10.621332 43 H 6.510205 8.773475 8.659129 13.614195 9.865134 44 H 3.389478 5.162125 5.012135 9.861840 6.124756 45 H 2.567873 3.954225 3.546388 8.108546 4.479415 46 H 2.769445 4.792792 4.198926 8.597032 5.102463 47 H 2.685322 4.465130 4.391714 9.445804 5.586977 48 H 3.436884 5.699003 5.407384 10.257682 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033767 9.073285 9.029016 7.928281 6.721084 27 C 8.705546 9.613105 9.370695 8.156633 7.073602 28 C 10.085664 10.994645 10.729911 9.494993 8.434889 29 C 10.841082 11.849025 11.710621 10.531148 9.390530 30 C 10.317575 11.424329 11.447896 10.363338 9.135167 31 C 8.963795 10.093222 10.176071 9.142635 7.883920 32 H 7.917707 8.355811 8.079554 7.322165 6.826782 33 H 9.088024 10.045287 10.103844 9.211468 8.163350 34 H 5.109452 5.999496 5.842556 4.729582 3.542756 35 H 6.797256 8.065739 8.394295 7.543096 6.170720 36 H 2.929115 4.246175 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267685 9.061000 8.686966 7.420028 6.437888 42 H 11.917866 12.915108 12.748392 11.548531 10.429315 43 H 11.041038 12.199882 12.307105 11.269298 10.008652 44 H 7.079158 8.231561 8.542511 7.773724 6.544870 45 H 5.410651 6.504527 6.799912 6.087564 4.905440 46 H 6.455622 7.444940 7.325032 6.171667 4.940269 47 H 6.781536 7.939870 8.095281 7.133377 5.819705 48 H 7.837384 8.942263 8.944795 7.837653 6.554612 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632453 5.621149 6.441427 7.202628 7.212415 33 H 3.159421 3.675120 4.079815 4.074777 3.605329 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988414 5.045190 4.093226 36 H 7.308956 8.319967 9.601897 10.029277 9.214229 37 H 8.332916 9.145074 10.510839 11.152257 10.504627 38 H 10.048668 10.634182 12.017435 12.841752 12.370586 39 H 8.152615 8.197141 9.483162 10.611982 10.585478 40 H 5.907136 6.143111 7.482452 8.487876 8.324955 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319677 3.649370 4.728947 5.435013 5.218842 47 H 4.008405 4.724711 5.634926 5.958565 5.406881 48 H 2.672291 3.194738 3.928179 4.238169 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010025 4.969377 0.000000 35 H 2.826929 7.126645 4.785356 3.487391 0.000000 36 H 7.859419 8.783155 8.577338 5.236163 5.210872 37 H 9.129086 8.378714 9.263226 5.637348 6.806617 38 H 11.024124 9.108227 10.881004 7.021746 8.932118 39 H 9.440408 7.369327 9.486330 5.014766 8.081942 40 H 7.132141 6.466994 7.583461 2.759772 5.632370 41 H 3.363346 5.283856 4.234940 3.181684 4.520640 42 H 3.383818 7.982234 4.839158 6.933178 6.051494 43 H 2.132395 7.998792 4.107303 6.554534 4.561648 44 H 2.797582 5.158133 2.682909 3.643485 2.564175 45 H 4.097905 4.599050 3.786460 2.557947 3.027844 46 H 4.243011 7.410252 6.252572 2.657535 3.060027 47 H 4.430192 8.593117 6.840823 3.887155 2.515055 48 H 3.071200 7.888900 5.748343 3.758124 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.708752 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744077 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818504 10.104415 7.357876 5.461447 42 H 11.090579 12.234538 13.913003 11.588432 9.506444 43 H 9.720780 11.144196 13.114227 11.544350 9.240912 44 H 6.057800 7.089661 9.035801 8.288372 6.108160 45 H 4.862710 5.513349 7.320662 6.657552 4.598275 46 H 5.800492 6.886163 8.469129 6.398725 4.061176 47 H 5.352226 6.962544 8.868293 7.552893 5.162274 48 H 6.692211 8.111072 9.929687 8.105300 5.719408 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970750 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490859 6.388987 6.052365 4.763452 4.409806 47 H 4.893711 6.871963 5.985338 4.911935 4.828099 48 H 3.557462 5.133462 4.547530 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714050759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000429 0.000000064 2 9 0.000000337 0.000000921 0.000000549 3 9 -0.000000160 0.000000513 0.000000030 4 8 -0.000000057 -0.000000017 -0.000000038 5 7 0.000000428 -0.000000138 0.000000329 6 7 0.000000505 -0.000000329 0.000000412 7 7 0.000000805 -0.000000455 0.000000495 8 7 -0.000000169 0.000000097 -0.000000092 9 7 -0.000000433 -0.000001812 -0.000000878 10 6 0.000000739 -0.000000546 0.000000374 11 6 0.000000729 0.000000035 0.000000619 12 6 0.000000347 0.000000115 0.000000336 13 6 0.000000021 0.000000304 0.000000136 14 6 -0.000000101 0.000000568 0.000000035 15 6 -0.000000407 0.000000679 -0.000000137 16 6 -0.000000057 0.000000295 0.000000019 17 6 -0.000000111 0.000000021 -0.000000084 18 6 -0.000000162 -0.000000140 -0.000000239 19 6 -0.000000585 -0.000001463 -0.000000929 20 6 -0.000000249 -0.000000516 -0.000000342 21 6 -0.000000177 -0.000000714 -0.000000319 22 6 -0.000000181 -0.000001085 -0.000000502 23 6 -0.000000319 -0.000001192 -0.000000612 24 6 -0.000000421 -0.000000967 -0.000000570 25 6 -0.000000363 -0.000000661 -0.000000497 26 6 0.000000053 0.000000520 0.000000213 27 6 -0.000000040 0.000000411 0.000000084 28 6 -0.000000032 0.000000637 0.000000133 29 6 0.000000096 0.000000909 0.000000348 30 6 0.000000228 0.000001023 0.000000470 31 6 0.000000178 0.000000828 0.000000395 32 1 0.000000714 -0.000000860 0.000000353 33 1 0.000000725 0.000000216 0.000000661 34 1 -0.000000091 -0.000000097 -0.000000116 35 1 0.000000003 0.000000744 0.000000227 36 1 -0.000000109 0.000000010 -0.000000080 37 1 -0.000000087 -0.000000600 -0.000000222 38 1 -0.000000198 -0.000001190 -0.000000500 39 1 -0.000000535 -0.000001077 -0.000000767 40 1 -0.000000413 -0.000000490 -0.000000504 41 1 -0.000000154 0.000000184 -0.000000069 42 1 0.000000100 0.000001071 0.000000389 43 1 0.000000316 0.000001259 0.000000620 44 1 0.000000485 0.000000383 0.000000486 45 1 0.000000357 -0.000000014 0.000000290 46 1 -0.000000521 0.000000480 -0.000000299 47 1 -0.000000519 0.000000838 -0.000000190 48 1 -0.000000401 0.000000874 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000074 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= -3.46D-11 DEPred=-7.41D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00306 0.00310 0.00377 0.00800 Eigenvalues --- 0.00975 0.01130 0.01249 0.01440 0.01643 Eigenvalues --- 0.01814 0.01893 0.02046 0.02115 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02227 Eigenvalues --- 0.02235 0.02238 0.02257 0.02260 0.02265 Eigenvalues --- 0.02276 0.02297 0.02300 0.02325 0.02409 Eigenvalues --- 0.02485 0.02512 0.02569 0.03243 0.04371 Eigenvalues --- 0.04688 0.04933 0.05148 0.05428 0.05521 Eigenvalues --- 0.05604 0.05971 0.06661 0.06713 0.07036 Eigenvalues --- 0.07302 0.08482 0.08515 0.09527 0.12736 Eigenvalues --- 0.14904 0.15622 0.15757 0.15968 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16056 0.16214 0.17115 0.17314 Eigenvalues --- 0.18778 0.19401 0.20884 0.22008 0.22055 Eigenvalues --- 0.22445 0.23013 0.23309 0.23325 0.23687 Eigenvalues --- 0.24109 0.24537 0.24722 0.24864 0.24986 Eigenvalues --- 0.25005 0.25262 0.25715 0.25855 0.26397 Eigenvalues --- 0.27693 0.29110 0.29547 0.30242 0.30508 Eigenvalues --- 0.32213 0.33044 0.33911 0.34549 0.34643 Eigenvalues --- 0.34714 0.34930 0.34952 0.35065 0.35491 Eigenvalues --- 0.35534 0.35568 0.35589 0.35601 0.35670 Eigenvalues --- 0.35770 0.35931 0.36060 0.36245 0.36396 Eigenvalues --- 0.38739 0.40382 0.40456 0.42436 0.42730 Eigenvalues --- 0.43260 0.43634 0.45844 0.46111 0.46589 Eigenvalues --- 0.47062 0.47145 0.47268 0.47629 0.47766 Eigenvalues --- 0.48326 0.48663 0.49627 0.51752 0.52056 Eigenvalues --- 0.52606 0.53053 0.54054 0.55838 0.59948 Eigenvalues --- 0.64597 0.66890 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.37575716D-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: 0.43579 0.56421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 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0.00022 D115 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.447491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977359 7.926613 6.672204 2 9 0 -1.993588 10.817228 2.821817 3 9 0 2.363551 9.382192 -0.058455 4 8 0 1.085031 8.419809 4.465506 5 7 0 1.126376 11.195095 5.090723 6 7 0 2.138337 10.916560 5.943589 7 7 0 2.709314 12.614128 4.570800 8 7 0 -0.491439 7.381725 6.489783 9 7 0 3.767689 4.254604 11.992254 10 6 0 3.059533 11.790714 5.592858 11 6 0 1.488264 12.206424 4.283099 12 6 0 -0.102306 10.427919 5.114142 13 6 0 -0.055357 9.191515 4.177612 14 6 0 -1.350358 8.337797 4.372575 15 6 0 -1.366084 7.115838 3.443476 16 6 0 -1.476983 7.878976 5.802319 17 6 0 -2.193300 7.229914 8.033607 18 6 0 -0.873909 7.013873 7.765440 19 6 0 2.984736 4.723042 11.280277 20 6 0 0.121518 6.431387 8.682717 21 6 0 -0.114379 6.372661 10.060455 22 6 0 0.817974 5.811189 10.914693 23 6 0 2.013826 5.303007 10.398426 24 6 0 2.264735 5.363663 9.025151 25 6 0 1.323220 5.924306 8.178940 26 6 0 0.067494 9.650293 2.727964 27 6 0 1.176740 9.297972 1.963415 28 6 0 1.279860 9.738292 0.655713 29 6 0 0.315434 10.527900 0.056543 30 6 0 -0.796430 10.886751 0.807882 31 6 0 -0.896785 10.445708 2.113901 32 1 0 4.015524 11.841483 6.094922 33 1 0 0.838769 12.610001 3.519874 34 1 0 0.919196 7.979483 5.321647 35 1 0 -2.207800 8.972038 4.139011 36 1 0 -2.743513 7.004447 8.934300 37 1 0 -1.027584 6.783605 10.475245 38 1 0 0.628538 5.771696 11.980930 39 1 0 3.192387 4.969808 8.626541 40 1 0 1.512470 5.966214 7.113607 41 1 0 1.953125 8.682006 2.395802 42 1 0 0.435097 10.851220 -0.970232 43 1 0 -1.586112 11.502895 0.395095 44 1 0 -0.929115 11.081872 4.837996 45 1 0 -0.242601 10.104501 6.144834 46 1 0 -0.482442 6.499393 3.616579 47 1 0 -2.255714 6.510048 3.627333 48 1 0 -1.374936 7.425204 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649277 4.234056 4.798647 0.000000 5 N 5.479480 3.876196 5.597432 2.845139 0.000000 6 N 5.970009 5.179588 6.199156 3.086737 1.352415 7 N 7.663351 5.329641 5.656409 4.499076 2.188530 8 N 2.551466 5.245295 7.418373 2.767775 4.372241 9 N 9.342497 12.663225 13.171308 9.010967 10.137953 10 C 7.248470 5.844688 6.182451 4.066027 2.084225 11 C 6.630716 4.023494 5.252761 3.812390 1.343877 12 C 4.117040 2.997209 5.824924 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994357 5.875194 2.438541 3.848910 15 C 3.698412 3.805327 5.595539 2.958522 5.056295 16 C 1.734963 4.217061 7.166452 2.939981 4.275570 17 C 1.718592 6.330203 9.533030 4.989454 5.950083 18 C 2.540229 6.337081 8.792235 4.087012 5.351437 19 C 8.188027 11.552851 12.274379 7.982235 9.146122 20 C 3.985085 7.619674 9.494316 4.760993 6.050213 21 C 4.700178 8.699626 10.843881 6.077241 7.035168 22 C 6.072749 9.922699 11.642630 6.961913 7.937265 23 C 6.758696 10.191713 11.229800 6.765845 7.979723 24 C 6.291631 9.292795 9.933289 5.614454 7.126092 25 C 4.977396 7.977510 8.994105 4.480386 6.112041 26 C 5.272498 2.370360 3.620481 2.359772 3.015008 27 C 6.427274 3.618835 2.345969 2.653307 3.658096 28 C 7.589747 4.070819 1.345819 4.036196 4.670668 29 C 7.834293 3.614143 2.349607 4.947249 5.142542 30 C 6.921643 2.343918 3.605512 4.796239 4.704783 31 C 5.608276 1.357258 4.059555 3.682649 3.676443 32 H 8.034917 6.918941 6.829434 4.790683 3.126245 33 H 6.814260 3.423969 5.054518 4.302624 2.133599 34 H 4.124311 4.773495 5.744497 0.976917 3.230543 35 H 2.846437 2.277195 6.219662 3.354742 4.118795 36 H 2.454007 7.243075 10.611569 6.052365 6.878274 37 H 4.423936 8.705070 11.367114 6.577026 7.286554 38 H 6.769693 10.780645 12.688291 7.981384 8.782713 39 H 7.115329 9.735579 9.776772 5.801524 7.451484 40 H 4.919001 7.365070 7.989475 3.635282 5.619816 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865947 4.503254 2.590041 5.990109 6.109933 43 H 7.357137 2.554438 4.505876 5.762696 5.431506 44 H 4.185126 2.295238 6.140504 3.358886 2.074063 45 H 3.535564 3.823137 6.767167 2.724139 2.043195 46 H 4.195047 4.643157 5.469559 2.620238 5.177936 47 H 3.434919 4.389689 6.570529 3.938312 5.960681 48 H 4.593049 3.474045 4.882171 3.364399 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426924 0.000000 9 N 9.144550 11.228525 7.628646 0.000000 10 C 1.317482 1.358406 5.731759 9.911947 0.000000 11 C 2.200812 1.319075 5.662721 11.307444 2.087384 12 C 2.438695 3.602768 3.364983 10.019736 3.476148 13 C 3.302537 4.417271 2.968441 10.002869 4.296661 14 C 4.614011 5.899766 2.476769 10.046212 5.732265 15 C 5.742562 6.936204 3.180517 10.374194 6.786781 16 C 4.724131 6.439207 1.300447 8.885829 5.993792 17 C 6.059918 8.063276 2.302774 7.749628 7.372272 18 C 5.255828 7.376182 1.381629 6.857402 6.558223 19 C 8.219263 10.361572 6.488545 1.157307 9.072172 20 C 5.629134 7.863258 2.467350 5.383863 6.848470 21 C 6.532253 8.778694 3.729622 4.825812 7.706389 22 C 7.247071 9.492213 4.874522 3.504984 8.312714 23 C 7.167499 9.375362 5.086738 2.591423 8.141089 24 C 6.351902 8.521040 4.254075 3.506078 7.329347 25 C 5.530262 7.726166 2.875814 4.827494 6.642088 26 C 4.028903 4.377165 4.428328 11.341603 4.662758 27 C 4.402986 4.488221 5.190648 11.520685 4.788688 28 C 5.485156 5.063761 6.536611 12.836561 5.635164 29 C 6.175058 5.519196 7.206666 13.918818 6.306787 30 C 5.915170 5.425277 6.682981 13.780665 6.211408 31 C 4.909193 4.872612 5.357298 12.556629 5.437337 32 H 2.098146 2.150840 6.352801 9.612528 1.081002 33 H 3.229708 2.145554 6.158303 12.254487 3.146472 34 H 3.240299 5.024761 1.926590 8.153872 4.379506 35 H 5.091814 6.134270 3.316794 10.937736 6.148447 36 H 6.934077 8.957788 3.345121 7.701199 8.230973 37 H 6.902193 9.100652 4.065600 5.629548 8.100207 38 H 8.074565 10.298472 5.830886 3.486540 9.107457 39 H 6.608564 8.667065 4.894247 3.488626 7.466300 40 H 5.125092 7.217552 2.531498 5.640640 6.215374 41 H 4.196943 4.556755 4.942399 10.723172 4.594493 42 H 7.120830 6.243632 8.279353 14.921379 7.130530 43 H 6.708286 6.092785 7.438251 14.686559 6.977219 44 H 3.264801 3.956939 4.075666 10.947830 4.120872 45 H 2.523649 4.182059 2.755797 9.192173 3.748610 46 H 5.638690 6.963320 3.005644 9.656844 6.667034 47 H 6.640036 7.924735 3.473630 10.551792 7.746004 48 H 6.091845 6.952065 4.187231 11.338747 6.995382 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388742 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896298 3.918946 2.562303 1.535141 0.000000 16 C 5.461458 2.976648 2.526549 1.506890 2.481697 17 C 7.237809 4.808614 4.825699 3.916773 4.665470 18 C 6.683498 4.390952 4.276056 3.673051 4.351092 19 C 10.353789 8.949674 8.925092 8.920529 9.277422 20 C 7.387536 5.362564 5.286356 4.937422 5.489178 21 C 8.365352 6.396193 6.523593 6.143402 6.775212 22 C 9.237227 7.470442 7.587988 7.340621 7.892484 23 C 9.237457 7.659399 7.622371 7.539135 7.942385 24 C 8.361420 6.822431 6.598023 6.600063 6.885351 25 C 7.393904 5.630953 5.346564 5.240360 5.574650 26 C 3.312225 2.515427 1.525467 2.537262 2.998428 27 C 3.733239 3.583268 2.536151 3.621079 3.663091 28 C 4.392383 4.718427 3.805988 4.763874 4.652946 29 C 4.696460 5.075805 4.348174 5.118549 5.093229 30 C 4.363312 4.385910 3.844229 4.417130 4.635800 31 C 3.673418 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462804 5.222115 6.635887 7.636989 33 H 1.080384 2.861607 3.594181 4.875563 5.920561 34 H 4.389698 2.661082 1.930697 2.485961 3.081545 35 H 4.913543 2.739265 2.163947 1.091797 2.153540 36 H 8.161015 5.769726 5.885195 4.952578 5.662055 37 H 8.606923 6.548174 6.812006 6.305733 7.047747 38 H 10.069829 8.328705 8.547201 8.269702 8.869801 39 H 8.610351 7.278937 6.940002 7.076448 7.228366 40 H 6.852196 5.148997 4.634729 4.618815 4.803913 41 H 4.024861 3.829148 2.732846 3.865115 3.816759 42 H 5.526592 6.122710 5.430972 6.168527 6.056249 43 H 5.006327 5.062278 4.689683 5.088593 5.346710 44 H 2.723279 1.089737 2.184722 2.814962 4.226707 45 H 3.298490 1.089316 2.176825 2.736653 4.182303 46 H 6.074383 4.221435 2.782926 2.168994 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883464 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265992 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160553 3.753884 2.487069 3.717790 1.398217 26 C 3.869707 6.254540 5.763082 10.292238 6.769295 27 C 4.877804 7.244395 6.563974 10.535784 7.381044 28 C 6.127381 8.531596 7.912610 11.871845 8.758434 29 C 6.575979 8.989105 8.555116 12.914865 9.551434 30 C 5.869776 8.217956 7.963215 12.726334 9.094279 31 C 4.530913 6.860409 6.611952 11.482054 7.765375 32 H 6.778991 7.973366 7.071281 8.866941 7.150463 33 H 5.740633 7.649351 7.230128 11.270899 8.083605 34 H 2.445981 4.195738 3.181156 7.097615 3.785457 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742203 2.723910 4.581781 2.158159 38 H 6.859233 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783513 4.021948 2.686500 4.590662 2.147846 41 H 4.900496 7.147465 6.293472 9.781181 6.924259 42 H 7.639223 10.054424 9.630716 13.933061 10.621331 43 H 6.510205 8.773478 8.659130 13.614193 9.865134 44 H 3.389487 5.162139 5.012145 9.861843 6.124763 45 H 2.567873 3.954231 3.546391 8.108550 4.479419 46 H 2.769445 4.792790 4.198926 8.597036 5.102465 47 H 2.685321 4.465126 4.391714 9.445807 5.586978 48 H 3.436884 5.699001 5.407384 10.257685 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033765 9.073283 9.029013 7.928280 6.721083 27 C 8.705543 9.613102 9.370691 8.156631 7.073600 28 C 10.085661 10.994642 10.729908 9.494991 8.434887 29 C 10.841080 11.849022 11.710618 10.531146 9.390529 30 C 10.317573 11.424327 11.447894 10.363336 9.135166 31 C 8.963794 10.093220 10.176069 9.142634 7.883920 32 H 7.917675 8.355774 8.079519 7.322135 6.826757 33 H 9.088020 10.045278 10.103831 9.211453 8.163339 34 H 5.109448 5.999492 5.842553 4.729580 3.542755 35 H 6.797255 8.065738 8.394295 7.543096 6.170721 36 H 2.929117 4.246176 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267681 9.060996 8.686962 7.420024 6.437885 42 H 11.917863 12.915105 12.748389 11.548529 10.429313 43 H 11.041037 12.199880 12.307103 11.269297 10.008652 44 H 7.079163 8.231565 8.542516 7.773729 6.544877 45 H 5.410652 6.504529 6.799915 6.087569 4.905447 46 H 6.455624 7.444943 7.325036 6.171671 4.940272 47 H 6.781538 7.939872 8.095284 7.133379 5.819707 48 H 7.837385 8.942265 8.944798 7.837656 6.554614 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632465 5.621165 6.441449 7.202651 7.212434 33 H 3.159408 3.675096 4.079791 4.074762 3.605325 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761892 4.036652 4.988415 5.045191 4.093227 36 H 7.308957 8.319968 9.601897 10.029279 9.214232 37 H 8.332914 9.145071 10.510836 11.152254 10.504625 38 H 10.048665 10.634178 12.017431 12.841749 12.370583 39 H 8.152614 8.197139 9.483159 10.611980 10.585476 40 H 5.907136 6.143110 7.482451 8.487875 8.324955 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737678 3.984989 4.916937 4.971727 4.037015 45 H 3.460847 4.488795 5.708103 6.128454 5.422333 46 H 3.319674 3.649366 4.728943 5.435009 5.218838 47 H 4.008404 4.724710 5.634924 5.958563 5.406879 48 H 2.672289 3.194737 3.928177 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475145 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010015 4.969361 0.000000 35 H 2.826930 7.126645 4.785362 3.487391 0.000000 36 H 7.859422 8.783141 8.577353 5.236162 5.210873 37 H 9.129084 8.378682 9.263225 5.637344 6.806615 38 H 11.024122 9.108188 10.880996 7.021742 8.932116 39 H 9.440407 7.369300 9.486312 5.014765 8.081942 40 H 7.132141 6.466977 7.583449 2.759773 5.632372 41 H 3.363346 5.283869 4.234912 3.181684 4.520640 42 H 3.383818 7.982260 4.839144 6.933178 6.051495 43 H 2.132395 7.998812 4.107308 6.554534 4.561649 44 H 2.797578 5.158133 2.682916 3.643486 2.564179 45 H 4.097902 4.599047 3.786464 2.557950 3.027838 46 H 4.243008 7.410251 6.252558 2.657539 3.060027 47 H 4.430190 8.593115 6.840819 3.887158 2.515056 48 H 3.071197 7.888905 5.748334 3.758127 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316828 0.000000 38 H 4.708754 2.456378 0.000000 39 H 6.282466 4.951336 4.297472 0.000000 40 H 4.744074 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818500 10.104410 7.357873 5.461445 42 H 11.090580 12.234535 13.913000 11.588430 9.506443 43 H 9.720783 11.144194 13.114225 11.544349 9.240912 44 H 6.057817 7.089667 9.035805 8.288377 6.108167 45 H 4.862716 5.513348 7.320662 6.657559 4.598284 46 H 5.800489 6.886164 8.469132 6.398729 4.061178 47 H 5.352221 6.962545 8.868295 7.552895 5.162275 48 H 6.692208 8.111073 9.929689 8.105303 5.719411 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970744 4.510906 0.000000 45 H 4.571646 7.186169 6.067951 1.770419 0.000000 46 H 3.490857 6.388983 6.052361 4.763454 4.409807 47 H 4.893710 6.871961 5.985337 4.911939 4.828097 48 H 3.557462 5.133459 4.547526 4.419071 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716110855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000007 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1353 735. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000501 0.000000115 2 9 0.000000315 0.000000924 0.000000512 3 9 -0.000000135 0.000000519 0.000000020 4 8 -0.000000069 0.000000015 -0.000000088 5 7 0.000000465 -0.000000074 0.000000436 6 7 0.000000654 -0.000000630 0.000000197 7 7 0.000000716 -0.000000221 0.000000697 8 7 -0.000000211 -0.000000034 -0.000000137 9 7 -0.000000526 -0.000001798 -0.000000948 10 6 0.000000651 -0.000000582 0.000000292 11 6 0.000000736 0.000000008 0.000000584 12 6 0.000000330 0.000000114 0.000000342 13 6 0.000000063 0.000000312 0.000000138 14 6 -0.000000108 0.000000512 0.000000057 15 6 -0.000000399 0.000000695 -0.000000135 16 6 -0.000000046 0.000000288 0.000000002 17 6 -0.000000091 0.000000089 -0.000000086 18 6 -0.000000165 -0.000000148 -0.000000186 19 6 -0.000000338 -0.000001577 -0.000000715 20 6 -0.000000236 -0.000000497 -0.000000346 21 6 -0.000000175 -0.000000699 -0.000000372 22 6 -0.000000296 -0.000001027 -0.000000476 23 6 -0.000000398 -0.000001167 -0.000000668 24 6 -0.000000419 -0.000000972 -0.000000699 25 6 -0.000000391 -0.000000629 -0.000000494 26 6 0.000000073 0.000000526 0.000000221 27 6 -0.000000019 0.000000414 0.000000061 28 6 -0.000000061 0.000000633 0.000000173 29 6 0.000000096 0.000000921 0.000000343 30 6 0.000000232 0.000001019 0.000000453 31 6 0.000000180 0.000000840 0.000000398 32 1 0.000000709 -0.000000877 0.000000324 33 1 0.000000683 0.000000257 0.000000697 34 1 -0.000000125 -0.000000109 -0.000000113 35 1 0.000000012 0.000000745 0.000000229 36 1 -0.000000107 0.000000046 -0.000000077 37 1 -0.000000073 -0.000000600 -0.000000214 38 1 -0.000000189 -0.000001196 -0.000000479 39 1 -0.000000522 -0.000001103 -0.000000763 40 1 -0.000000410 -0.000000499 -0.000000493 41 1 -0.000000148 0.000000184 -0.000000068 42 1 0.000000099 0.000001071 0.000000393 43 1 0.000000314 0.000001254 0.000000618 44 1 0.000000485 0.000000355 0.000000507 45 1 0.000000368 0.000000017 0.000000323 46 1 -0.000000520 0.000000478 -0.000000295 47 1 -0.000000520 0.000000836 -0.000000192 48 1 -0.000000402 0.000000867 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000067 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= 1.32D-11 DEPred=-7.45D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00289 0.00325 0.00378 0.00800 Eigenvalues --- 0.00971 0.01105 0.01297 0.01397 0.01645 Eigenvalues --- 0.01814 0.01893 0.02053 0.02114 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02226 Eigenvalues --- 0.02237 0.02239 0.02255 0.02260 0.02265 Eigenvalues --- 0.02275 0.02296 0.02300 0.02327 0.02379 Eigenvalues --- 0.02487 0.02525 0.02567 0.03250 0.04388 Eigenvalues --- 0.04642 0.04934 0.05172 0.05410 0.05520 Eigenvalues --- 0.05606 0.05990 0.06705 0.06729 0.07079 Eigenvalues --- 0.07231 0.08503 0.08514 0.09531 0.12641 Eigenvalues --- 0.15029 0.15616 0.15776 0.15975 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16030 0.16060 0.16234 0.17092 0.17317 Eigenvalues --- 0.18798 0.19399 0.21031 0.22039 0.22081 Eigenvalues --- 0.22474 0.23014 0.23287 0.23384 0.23698 Eigenvalues --- 0.24119 0.24538 0.24739 0.24913 0.24987 Eigenvalues --- 0.25006 0.25348 0.25765 0.25865 0.26422 Eigenvalues --- 0.27624 0.29151 0.29556 0.30142 0.30405 Eigenvalues --- 0.32313 0.33061 0.33976 0.34554 0.34645 Eigenvalues --- 0.34712 0.34889 0.34955 0.35066 0.35493 Eigenvalues --- 0.35533 0.35565 0.35590 0.35603 0.35674 Eigenvalues --- 0.35771 0.35936 0.36056 0.36258 0.36426 Eigenvalues --- 0.38785 0.40429 0.40502 0.42408 0.42730 Eigenvalues --- 0.43204 0.43593 0.45750 0.46113 0.46603 Eigenvalues --- 0.47045 0.47174 0.47271 0.47592 0.47687 Eigenvalues --- 0.48344 0.48655 0.49614 0.51768 0.52060 Eigenvalues --- 0.52625 0.53024 0.54052 0.55862 0.59920 Eigenvalues --- 0.64617 0.66966 1.30776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.19971793D-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= 2.27239281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00001 0.00001 2.11223 A5 2.26090 -0.00000 0.00000 -0.00001 -0.00001 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00001 0.00001 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10727 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11355 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 -0.00002 -0.00002 1.26336 D6 -0.84482 0.00000 0.00000 -0.00002 -0.00002 -0.84484 D7 -2.94321 0.00000 0.00000 -0.00002 -0.00002 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00002 0.00002 3.11738 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.050643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926600 6.672199 2 9 0 -1.993561 10.817254 2.821844 3 9 0 2.363532 9.382169 -0.058472 4 8 0 1.085033 8.419769 4.465487 5 7 0 1.126410 11.195080 5.090698 6 7 0 2.138433 10.916507 5.943477 7 7 0 2.709282 12.614183 4.570768 8 7 0 -0.491441 7.381721 6.489790 9 7 0 3.767672 4.254631 11.992294 10 6 0 3.059585 11.790707 5.592747 11 6 0 1.488221 12.206473 4.283120 12 6 0 -0.102264 10.427893 5.114154 13 6 0 -0.055344 9.191497 4.177612 14 6 0 -1.350357 8.337798 4.372579 15 6 0 -1.366108 7.115845 3.443473 16 6 0 -1.476983 7.878972 5.802322 17 6 0 -2.193310 7.229898 8.033604 18 6 0 -0.873917 7.013863 7.765443 19 6 0 2.984722 4.723063 11.280310 20 6 0 0.121508 6.431383 8.682726 21 6 0 -0.114433 6.372581 10.060455 22 6 0 0.817918 5.811118 10.914699 23 6 0 2.013814 5.303019 10.398451 24 6 0 2.264767 5.363751 9.025187 25 6 0 1.323253 5.924385 8.178969 26 6 0 0.067502 9.650287 2.727967 27 6 0 1.176736 9.297954 1.963407 28 6 0 1.279852 9.738281 0.655706 29 6 0 0.315432 10.527907 0.056550 30 6 0 -0.796420 10.886769 0.807900 31 6 0 -0.896770 10.445720 2.113916 32 1 0 4.015610 11.841460 6.094750 33 1 0 0.838666 12.610089 3.519968 34 1 0 0.919202 7.979451 5.321633 35 1 0 -2.207790 8.972054 4.139023 36 1 0 -2.743529 7.004431 8.934292 37 1 0 -1.027674 6.783458 10.475233 38 1 0 0.628446 5.771565 11.980928 39 1 0 3.192453 4.969962 8.626591 40 1 0 1.512539 5.966349 7.113645 41 1 0 1.953115 8.681973 2.395783 42 1 0 0.435093 10.851231 -0.970224 43 1 0 -1.586095 11.502929 0.395123 44 1 0 -0.929086 11.081845 4.838042 45 1 0 -0.242527 10.104464 6.144848 46 1 0 -0.482474 6.499386 3.616567 47 1 0 -2.255746 6.510068 3.627332 48 1 0 -1.374961 7.425218 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649286 4.234057 4.798644 0.000000 5 N 5.479514 3.876167 5.597417 2.845162 0.000000 6 N 5.970089 5.179558 6.199053 3.086714 1.352415 7 N 7.663380 5.329580 5.656441 4.499153 2.188530 8 N 2.551466 5.245291 7.418382 2.767781 4.372254 9 N 9.342498 12.663213 13.171341 9.010979 10.137954 10 C 7.248538 5.844639 6.182380 4.066054 2.084224 11 C 6.630722 4.023440 5.252836 3.812473 1.343878 12 C 4.117059 2.997214 5.824926 2.421365 1.448712 13 C 4.044889 2.870171 4.881775 1.406732 2.498923 14 C 2.846839 2.994360 5.875193 2.438539 3.848912 15 C 3.698398 3.805331 5.595539 2.958517 5.056298 16 C 1.734964 4.217061 7.166454 2.939985 4.275586 17 C 1.718592 6.330202 9.533036 4.989467 5.950117 18 C 2.540229 6.337078 8.792247 4.087024 5.351461 19 C 8.188028 11.552840 12.274409 7.982246 9.146126 20 C 3.985085 7.619667 9.494334 4.761005 6.050232 21 C 4.700173 8.699640 10.843921 6.077282 7.035244 22 C 6.072745 9.922707 11.642673 6.961950 7.937330 23 C 6.758697 10.191703 11.229827 6.765857 7.979731 24 C 6.291636 9.292767 9.933293 5.614435 7.126041 25 C 4.977402 7.977481 8.994103 4.480361 6.111987 26 C 5.272502 2.370360 3.620481 2.359771 3.014991 27 C 6.427277 3.618836 2.345969 2.653304 3.658083 28 C 7.589748 4.070820 1.345819 4.036194 4.670649 29 C 7.834292 3.614143 2.349607 4.947248 5.142515 30 C 6.921642 2.343918 3.605512 4.796238 4.704752 31 C 5.608278 1.357258 4.059554 3.682649 3.676415 32 H 8.035003 6.918891 6.829320 4.790694 3.126244 33 H 6.814229 3.423908 5.054693 4.302730 2.133599 34 H 4.124324 4.773496 5.744497 0.976916 3.230563 35 H 2.846436 2.277195 6.219658 3.354739 4.118788 36 H 2.454004 7.243072 10.611575 6.052378 6.878312 37 H 4.423927 8.705102 11.367169 6.577088 7.286680 38 H 6.769686 10.780664 12.688347 7.981435 8.782810 39 H 7.115336 9.735536 9.776759 5.801481 7.451387 40 H 4.919013 7.365024 7.989448 3.635213 5.619701 41 H 6.570232 4.507461 2.584974 2.259644 3.776468 42 H 8.865944 4.503254 2.590041 5.990108 6.109905 43 H 7.357135 2.554438 4.505877 5.762696 5.431471 44 H 4.185110 2.295249 6.140528 3.358887 2.074059 45 H 3.535609 3.823159 6.767159 2.724127 2.043199 46 H 4.195034 4.643162 5.469561 2.620232 5.177945 47 H 3.434895 4.389692 6.570529 3.938308 5.960684 48 H 4.593035 3.474050 4.882170 3.364392 5.265401 6 7 8 9 10 6 N 0.000000 7 N 2.256614 0.000000 8 N 4.439527 6.426969 0.000000 9 N 9.144571 11.228595 7.628649 0.000000 10 C 1.317483 1.358405 5.731809 9.912015 0.000000 11 C 2.200812 1.319074 5.662745 11.307478 2.087383 12 C 2.438697 3.602766 3.364966 10.019699 3.476148 13 C 3.302514 4.417297 2.968439 10.002867 4.296660 14 C 4.614012 5.899780 2.476772 10.046220 5.732275 15 C 5.742548 6.936232 3.180532 10.374227 6.786787 16 C 4.724169 6.439236 1.300447 8.885832 5.993834 17 C 6.060008 8.063322 2.302774 7.749629 7.372358 18 C 5.255895 7.376235 1.381629 6.857403 6.558299 19 C 8.219290 10.361640 6.488548 1.157307 9.072242 20 C 5.629193 7.863320 2.467351 5.383865 6.848550 21 C 6.532394 8.778817 3.729631 4.825811 7.706549 22 C 7.247193 9.492335 4.874530 3.504984 8.312866 23 C 7.167535 9.375430 5.086741 2.591423 8.141163 24 C 6.351850 8.521045 4.254072 3.506079 7.329335 25 C 5.530210 7.726163 2.875808 4.827495 6.642073 26 C 4.028842 4.377167 4.428331 11.341610 4.662716 27 C 4.402901 4.488252 5.190655 11.520704 4.788638 28 C 5.485062 5.063772 6.536619 12.836584 5.635093 29 C 6.174970 5.519169 7.206671 13.918834 6.306704 30 C 5.915099 5.425226 6.682982 13.780670 6.211332 31 C 4.909138 4.872572 5.357298 12.556629 5.437278 32 H 2.098146 2.150840 6.352860 9.612621 1.081002 33 H 3.229708 2.145554 6.158316 12.254512 3.146471 34 H 3.240295 5.024831 1.926599 8.153881 4.379546 35 H 5.091817 6.134256 3.316793 10.937736 6.148443 36 H 6.934180 8.957835 3.345122 7.701202 8.231069 37 H 6.902401 9.100819 4.065614 5.629545 8.100426 38 H 8.074732 10.298630 5.830896 3.486539 9.107654 39 H 6.608438 8.667022 4.894239 3.488628 7.466220 40 H 5.124948 7.217487 2.531484 5.640640 6.215274 41 H 4.196858 4.556822 4.942408 10.723199 4.594462 42 H 7.120737 6.243599 8.279358 14.921397 7.130439 43 H 6.708221 6.092713 7.438251 14.686559 6.977138 44 H 3.264812 3.956920 4.075625 10.947772 4.120869 45 H 2.523674 4.182056 2.755771 9.192109 3.748623 46 H 5.638672 6.963372 3.005663 9.656887 6.667050 47 H 6.640033 7.924758 3.473646 10.551831 7.746015 48 H 6.091812 6.952082 4.187244 11.338782 6.995368 11 12 13 14 15 11 C 0.000000 12 C 2.526581 0.000000 13 C 3.388777 1.551770 0.000000 14 C 4.799185 2.544831 1.563288 0.000000 15 C 5.896329 3.918947 2.562302 1.535141 0.000000 16 C 5.461472 2.976647 2.526551 1.506891 2.481698 17 C 7.237824 4.808620 4.825706 3.916773 4.665466 18 C 6.683522 4.390943 4.276059 3.673054 4.351101 19 C 10.353821 8.949639 8.925089 8.920536 9.277453 20 C 7.387565 5.362544 5.286356 4.937426 5.489196 21 C 8.365429 6.396217 6.523620 6.143413 6.775219 22 C 9.237301 7.470453 7.588010 7.340631 7.892497 23 C 9.237489 7.659368 7.622369 7.539142 7.942413 24 C 8.361404 6.822357 6.597995 6.600064 6.885392 25 C 7.393882 5.630877 5.346532 5.240359 5.574690 26 C 3.312255 2.515429 1.525467 2.537262 2.998430 27 C 3.733307 3.583269 2.536151 3.621078 3.663093 28 C 4.392439 4.718429 3.805988 4.763874 4.652947 29 C 4.696479 5.075809 4.348175 5.118548 5.093230 30 C 4.363297 4.385915 3.844230 4.417130 4.635802 31 C 3.673402 3.103705 2.557325 3.122600 3.616084 32 H 3.130963 4.462805 5.222106 6.635896 7.636989 33 H 1.080384 2.861601 3.594235 4.875575 5.920608 34 H 4.389762 2.661073 1.930694 2.485963 3.081549 35 H 4.913525 2.739267 2.163947 1.091796 2.153539 36 H 8.161027 5.769733 5.885201 4.952577 5.662049 37 H 8.607037 6.548241 6.812056 6.305750 7.047742 38 H 10.069931 8.328740 8.547236 8.269715 8.869807 39 H 8.610299 7.278832 6.939954 7.076444 7.228417 40 H 6.852125 5.148877 4.634666 4.618808 4.803969 41 H 4.024956 3.829147 2.732844 3.865113 3.816759 42 H 5.526607 6.122714 5.430973 6.168527 6.056249 43 H 5.006288 5.062283 4.689684 5.088593 5.346712 44 H 2.723252 1.089737 2.184722 2.814945 4.226697 45 H 3.298479 1.089316 2.176824 2.736665 4.182309 46 H 6.074437 4.221433 2.782925 2.168994 1.091234 47 H 6.848093 4.711420 3.512070 2.171571 1.091891 48 H 5.883492 4.244817 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737889 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717780 3.027350 2.501027 3.716681 1.399021 22 C 5.973189 4.402402 3.771832 2.452055 2.418970 23 C 6.320253 5.196658 4.265994 1.434115 2.792443 24 C 5.542011 4.933578 3.763132 2.452426 2.418817 25 C 4.160550 3.753892 2.487071 3.717791 1.398216 26 C 3.869709 6.254545 5.763086 10.292243 6.769300 27 C 4.877807 7.244401 6.563983 10.535802 7.381056 28 C 6.127383 8.531601 7.912619 11.871866 8.758447 29 C 6.575980 8.989106 8.555121 12.914879 9.551442 30 C 5.869776 8.217956 7.963217 12.726338 9.094282 31 C 4.530914 6.860410 6.611953 11.482053 7.765376 32 H 6.779041 7.973477 7.071377 8.867037 7.150566 33 H 5.740631 7.649329 7.230128 11.270920 8.083613 34 H 2.445988 4.195753 3.181170 7.097624 3.785470 35 H 2.120252 4.266506 4.331818 9.798677 5.703146 36 H 3.489727 1.079266 2.204937 6.597068 2.932594 37 H 4.820594 2.742183 2.723910 4.581779 2.158160 38 H 6.859239 5.066598 4.644428 2.672500 3.401541 39 H 6.184049 5.870723 4.631897 2.673262 3.401413 40 H 3.783508 4.021964 2.686503 4.590662 2.147846 41 H 4.900499 7.147473 6.293484 9.781206 6.924276 42 H 7.639224 10.054425 9.630721 13.933077 10.621340 43 H 6.510205 8.773476 8.659130 13.614192 9.865133 44 H 3.389458 5.162109 5.012105 9.861786 6.124716 45 H 2.567883 3.954249 3.546378 8.108488 4.479383 46 H 2.769446 4.792789 4.198940 8.597077 5.102489 47 H 2.685321 4.465118 4.391722 9.445843 5.586997 48 H 3.436884 5.698997 5.407393 10.257717 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398158 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384502 0.000000 26 C 8.033793 9.073308 9.029019 7.928262 6.721062 27 C 8.705579 9.613138 9.370708 8.156624 7.073588 28 C 10.085696 10.994678 10.729927 9.494988 8.434879 29 C 10.841108 11.849050 11.710630 10.531138 9.390517 30 C 10.317596 11.424348 11.447897 10.363321 9.135148 31 C 8.963815 10.093239 10.176069 9.142614 7.883897 32 H 7.917873 8.355967 8.079619 7.322133 6.826752 33 H 9.088062 10.045322 10.103850 9.211440 8.163318 34 H 5.109488 5.999526 5.842563 4.729561 3.542728 35 H 6.797261 8.065743 8.394295 7.543090 6.170714 36 H 2.929100 4.246164 5.260311 5.270970 4.275012 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145065 1.083655 2.154765 3.402978 3.867945 39 H 3.867660 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267722 9.061038 8.686984 7.420022 6.437877 42 H 11.917893 12.915135 12.748403 11.548524 10.429304 43 H 11.041055 12.199896 12.307103 11.269279 10.008632 44 H 7.079154 8.231546 8.542461 7.773641 6.544786 45 H 5.410669 6.504525 6.799859 6.087466 4.905342 46 H 6.455636 7.444963 7.325073 6.171724 4.940323 47 H 6.781533 7.939878 8.095317 7.133437 5.819764 48 H 7.837393 8.942280 8.944826 7.837695 6.554650 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383692 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377624 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389340 1.382127 32 H 5.632408 5.621088 6.441345 7.202541 7.212340 33 H 3.159492 3.675244 4.079942 4.074865 3.605364 34 H 3.200654 3.616968 4.999443 5.880499 5.636457 35 H 2.761889 4.036648 4.988411 5.045188 4.093224 36 H 7.308961 8.319974 9.601902 10.029279 9.214230 37 H 8.332961 9.145124 10.510888 11.152300 10.504664 38 H 10.048703 10.634226 12.017480 12.841790 12.370615 39 H 8.152578 8.197113 9.483139 10.611956 10.585446 40 H 5.907089 6.143070 7.482419 8.487842 8.324918 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737693 3.985007 4.916961 4.971755 4.037041 45 H 3.460848 4.488788 5.708100 6.128458 5.422344 46 H 3.319678 3.649369 4.728946 5.435012 5.218842 47 H 4.008406 4.724710 5.634925 5.958563 5.406880 48 H 2.672291 3.194737 3.928177 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475075 0.000000 33 H 3.110179 4.160921 0.000000 34 H 4.435052 5.010047 4.969436 0.000000 35 H 2.826928 7.126644 4.785334 3.487392 0.000000 36 H 7.859422 8.783269 8.577321 5.236179 5.210869 37 H 9.129124 8.378946 9.263292 5.637403 6.806627 38 H 11.024152 9.108436 10.881059 7.021788 8.932124 39 H 9.440371 7.369213 9.486278 5.014723 8.081932 40 H 7.132098 6.466873 7.583397 2.759699 5.632360 41 H 3.363346 5.283805 4.235078 3.181683 4.520637 42 H 3.383818 7.982137 4.839243 6.933178 6.051491 43 H 2.132395 7.998715 4.107301 6.554533 4.561647 44 H 2.797599 5.158134 2.682871 3.643471 2.564162 45 H 4.097914 4.599064 3.786440 2.557925 3.027861 46 H 4.243012 7.410257 6.252634 2.657544 3.060027 47 H 4.430192 8.593125 6.840846 3.887163 2.515055 48 H 3.071199 7.888880 5.748389 3.758129 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.708733 2.456375 0.000000 39 H 6.282486 4.951335 4.297472 0.000000 40 H 4.744100 4.291925 4.950758 2.470608 0.000000 41 H 8.223424 8.818558 10.104465 7.357850 5.461405 42 H 11.090579 12.234580 13.913042 11.588409 9.506414 43 H 9.720779 11.144229 13.114252 11.544317 9.240876 44 H 6.057786 7.089695 9.035807 8.288264 6.108044 45 H 4.862737 5.513418 7.320686 6.657421 4.598133 46 H 5.800486 6.886163 8.469144 6.398795 4.061251 47 H 5.352209 6.962517 8.868287 7.552973 5.162362 48 H 6.692201 8.111072 9.929698 8.105352 5.719459 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475612 5.970773 4.510931 0.000000 45 H 4.571631 7.186173 6.067966 1.770418 0.000000 46 H 3.490858 6.388986 6.052365 4.763444 4.409804 47 H 4.893710 6.871960 5.985338 4.911923 4.828108 48 H 3.557460 5.133460 4.547529 4.419069 4.744128 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724467 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4703430675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000023 -0.000022 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000531 -0.000000003 2 9 0.000000642 0.000000800 0.000000468 3 9 0.000000043 0.000000466 -0.000000160 4 8 0.000000207 -0.000000455 0.000000300 5 7 0.000000288 0.000000713 -0.000000411 6 7 0.000000595 0.000000387 0.000001194 7 7 0.000000512 -0.000000074 0.000000698 8 7 -0.000000318 0.000000193 -0.000000095 9 7 -0.000000701 -0.000001633 -0.000001173 10 6 0.000001126 -0.000001602 0.000000115 11 6 0.000000693 -0.000000475 0.000000758 12 6 0.000000162 -0.000000974 0.000000168 13 6 -0.000000290 0.000001314 -0.000000115 14 6 -0.000000112 0.000000182 0.000000322 15 6 -0.000000291 0.000000946 0.000000039 16 6 0.000000047 0.000000325 0.000000029 17 6 -0.000000523 0.000000138 -0.000000201 18 6 0.000000105 -0.000000127 -0.000000566 19 6 -0.000000180 -0.000001761 -0.000000500 20 6 -0.000000197 -0.000000587 0.000000001 21 6 -0.000000216 -0.000000632 -0.000000519 22 6 0.000000161 -0.000001166 -0.000000689 23 6 -0.000000672 -0.000000997 -0.000000638 24 6 -0.000000595 -0.000000922 -0.000000628 25 6 -0.000000174 -0.000000867 -0.000000492 26 6 -0.000000209 0.000000428 0.000000348 27 6 0.000000283 0.000000335 -0.000000112 28 6 -0.000000392 0.000000638 0.000000738 29 6 0.000000163 0.000001001 0.000000022 30 6 0.000000425 0.000000950 0.000000407 31 6 -0.000000170 0.000000937 0.000000870 32 1 0.000000791 -0.000000698 0.000000333 33 1 0.000000758 0.000000295 0.000000636 34 1 0.000000027 -0.000000101 -0.000000150 35 1 -0.000000178 0.000000840 0.000000166 36 1 0.000000012 -0.000000047 -0.000000057 37 1 -0.000000092 -0.000000517 -0.000000189 38 1 -0.000000184 -0.000001155 -0.000000435 39 1 -0.000000524 -0.000001159 -0.000000767 40 1 -0.000000462 -0.000000492 -0.000000554 41 1 -0.000000181 0.000000269 -0.000000148 42 1 0.000000030 0.000001078 0.000000456 43 1 0.000000270 0.000001263 0.000000600 44 1 0.000000454 0.000000551 0.000000297 45 1 0.000000439 -0.000000087 0.000000342 46 1 -0.000000581 0.000000430 -0.000000365 47 1 -0.000000579 0.000000737 -0.000000208 48 1 -0.000000376 0.000000783 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000152 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 5.37D-11 DEPred=-8.05D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00291 0.00316 0.00375 0.00793 Eigenvalues --- 0.00953 0.01046 0.01281 0.01394 0.01644 Eigenvalues --- 0.01814 0.01893 0.02034 0.02114 0.02124 Eigenvalues --- 0.02175 0.02187 0.02213 0.02222 0.02226 Eigenvalues --- 0.02236 0.02239 0.02256 0.02260 0.02265 Eigenvalues --- 0.02276 0.02298 0.02301 0.02327 0.02434 Eigenvalues --- 0.02485 0.02514 0.02596 0.03251 0.04373 Eigenvalues --- 0.04673 0.04937 0.05167 0.05420 0.05533 Eigenvalues --- 0.05607 0.05989 0.06692 0.06767 0.07070 Eigenvalues --- 0.07326 0.08505 0.08520 0.09514 0.12690 Eigenvalues --- 0.15107 0.15733 0.15779 0.15974 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16036 0.16094 0.16233 0.17129 0.17294 Eigenvalues --- 0.18823 0.19436 0.20944 0.22034 0.22226 Eigenvalues --- 0.22646 0.23019 0.23280 0.23433 0.23700 Eigenvalues --- 0.24113 0.24520 0.24685 0.24892 0.24994 Eigenvalues --- 0.25006 0.25317 0.25759 0.25854 0.26445 Eigenvalues --- 0.27583 0.29123 0.29570 0.30261 0.30765 Eigenvalues --- 0.32409 0.33089 0.33906 0.34551 0.34677 Eigenvalues --- 0.34723 0.34948 0.35025 0.35112 0.35494 Eigenvalues --- 0.35535 0.35565 0.35592 0.35601 0.35692 Eigenvalues --- 0.35791 0.35935 0.36076 0.36243 0.36440 Eigenvalues --- 0.38893 0.40465 0.40561 0.42454 0.42752 Eigenvalues --- 0.43169 0.43590 0.46049 0.46112 0.46641 Eigenvalues --- 0.46992 0.47173 0.47292 0.47649 0.47848 Eigenvalues --- 0.48428 0.48708 0.49606 0.51951 0.52182 Eigenvalues --- 0.52653 0.53191 0.54092 0.55808 0.59907 Eigenvalues --- 0.64710 0.66923 1.31131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.63087577D-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: 0.52215 0.47785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.970302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926607 6.672201 2 9 0 -1.993572 10.817243 2.821834 3 9 0 2.363539 9.382179 -0.058465 4 8 0 1.085034 8.419789 4.465497 5 7 0 1.126393 11.195090 5.090709 6 7 0 2.138388 10.916535 5.943528 7 7 0 2.709296 12.614158 4.570776 8 7 0 -0.491439 7.381724 6.489787 9 7 0 3.767677 4.254616 11.992276 10 6 0 3.059562 11.790711 5.592791 11 6 0 1.488238 12.206452 4.283108 12 6 0 -0.102284 10.427905 5.114149 13 6 0 -0.055349 9.191506 4.177613 14 6 0 -1.350356 8.337798 4.372578 15 6 0 -1.366093 7.115841 3.443476 16 6 0 -1.476982 7.878975 5.802321 17 6 0 -2.193305 7.229905 8.033604 18 6 0 -0.873913 7.013868 7.765442 19 6 0 2.984726 4.723051 11.280296 20 6 0 0.121512 6.431384 8.682722 21 6 0 -0.114409 6.372617 10.060455 22 6 0 0.817942 5.811150 10.914697 23 6 0 2.013817 5.303011 10.398440 24 6 0 2.264751 5.363708 9.025171 25 6 0 1.323237 5.924347 8.178956 26 6 0 0.067499 9.650291 2.727967 27 6 0 1.176738 9.297962 1.963411 28 6 0 1.279855 9.738286 0.655709 29 6 0 0.315432 10.527904 0.056547 30 6 0 -0.796425 10.886762 0.807893 31 6 0 -0.896776 10.445716 2.113911 32 1 0 4.015573 11.841472 6.094820 33 1 0 0.838710 12.610051 3.519924 34 1 0 0.919201 7.979467 5.321641 35 1 0 -2.207793 8.972045 4.139017 36 1 0 -2.743522 7.004437 8.934294 37 1 0 -1.027633 6.783526 10.475238 38 1 0 0.628487 5.771625 11.980929 39 1 0 3.192421 4.969888 8.626569 40 1 0 1.512507 5.966285 7.113628 41 1 0 1.953120 8.681988 2.395791 42 1 0 0.435093 10.851226 -0.970227 43 1 0 -1.586103 11.502915 0.395113 44 1 0 -0.929101 11.081857 4.838021 45 1 0 -0.242560 10.104481 6.144842 46 1 0 -0.482456 6.499388 3.616576 47 1 0 -2.255728 6.510058 3.627333 48 1 0 -1.374944 7.425209 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479498 3.876176 5.597426 2.845154 0.000000 6 N 5.970053 5.179568 6.199102 3.086725 1.352415 7 N 7.663367 5.329603 5.656422 4.499116 2.188530 8 N 2.551467 5.245291 7.418378 2.767779 4.372249 9 N 9.342498 12.663218 13.171328 9.010974 10.137958 10 C 7.248508 5.844656 6.182409 4.066039 2.084225 11 C 6.630718 4.023460 5.252802 3.812435 1.343877 12 C 4.117049 2.997209 5.824926 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498922 14 C 2.846839 2.994359 5.875193 2.438540 3.848911 15 C 3.698404 3.805332 5.595537 2.958519 5.056297 16 C 1.734964 4.217060 7.166452 2.939983 4.275579 17 C 1.718592 6.330201 9.533032 4.989461 5.950103 18 C 2.540229 6.337078 8.792242 4.087019 5.351452 19 C 8.188028 11.552844 12.274398 7.982242 9.146129 20 C 3.985085 7.619669 9.494327 4.761000 6.050227 21 C 4.700176 8.699632 10.843903 6.077264 7.035212 22 C 6.072747 9.922702 11.642654 6.961933 7.937303 23 C 6.758696 10.191707 11.229817 6.765852 7.979732 24 C 6.291634 9.292780 9.933294 5.614445 7.126070 25 C 4.977399 7.977494 8.994106 4.480374 6.112017 26 C 5.272499 2.370360 3.620481 2.359772 3.014998 27 C 6.427275 3.618835 2.345969 2.653306 3.658091 28 C 7.589746 4.070819 1.345819 4.036195 4.670659 29 C 7.834290 3.614143 2.349607 4.947249 5.142527 30 C 6.921641 2.343918 3.605512 4.796239 4.704765 31 C 5.608275 1.357258 4.059555 3.682649 3.676425 32 H 8.034965 6.918909 6.829367 4.790685 3.126245 33 H 6.814242 3.423932 5.054614 4.302683 2.133599 34 H 4.124319 4.773495 5.744497 0.976916 3.230556 35 H 2.846436 2.277195 6.219658 3.354741 4.118792 36 H 2.454006 7.243072 10.611572 6.052372 6.878296 37 H 4.423931 8.705085 11.367144 6.577059 7.286623 38 H 6.769689 10.780653 12.688323 7.981412 8.782768 39 H 7.115333 9.735556 9.776768 5.801502 7.451438 40 H 4.919008 7.365044 7.989463 3.635246 5.619759 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865943 4.503254 2.590041 5.990109 6.109917 43 H 7.357134 2.554438 4.505876 5.762696 5.431484 44 H 4.185115 2.295241 6.140518 3.358887 2.074061 45 H 3.535588 3.823148 6.767163 2.724132 2.043197 46 H 4.195039 4.643163 5.469561 2.620235 5.177942 47 H 3.434906 4.389693 6.570527 3.938310 5.960683 48 H 4.593042 3.474052 4.882167 3.364393 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439514 6.426949 0.000000 9 N 9.144567 11.228569 7.628647 0.000000 10 C 1.317482 1.358406 5.731787 9.911991 0.000000 11 C 2.200812 1.319075 5.662735 11.307467 2.087384 12 C 2.438696 3.602767 3.364973 10.019717 3.476148 13 C 3.302524 4.417283 2.968440 10.002869 4.296658 14 C 4.614012 5.899772 2.476770 10.046215 5.732269 15 C 5.742555 6.936216 3.180523 10.374208 6.786781 16 C 4.724152 6.439222 1.300447 8.885830 5.993815 17 C 6.059970 8.063303 2.302774 7.749628 7.372322 18 C 5.255868 7.376213 1.381629 6.857402 6.558267 19 C 8.219284 10.361616 6.488547 1.157307 9.072217 20 C 5.629171 7.863296 2.467350 5.383864 6.848518 21 C 6.532333 8.778765 3.729627 4.825811 7.706481 22 C 7.247142 9.492284 4.874526 3.504984 8.312803 23 C 7.167525 9.375405 5.086740 2.591423 8.141135 24 C 6.351881 8.521049 4.254073 3.506079 7.329347 25 C 5.530240 7.726169 2.875811 4.827494 6.642085 26 C 4.028869 4.377162 4.428329 11.341607 4.662731 27 C 4.402940 4.488234 5.190652 11.520697 4.788656 28 C 5.485105 5.063762 6.536615 12.836575 5.635121 29 C 6.175009 5.519176 7.206668 13.918828 6.306737 30 C 5.915130 5.425243 6.682981 13.780668 6.211361 31 C 4.909161 4.872585 5.357297 12.556629 5.437300 32 H 2.098146 2.150840 6.352835 9.612587 1.081002 33 H 3.229708 2.145554 6.158311 12.254505 3.146472 34 H 3.240298 5.024798 1.926596 8.153877 4.379526 35 H 5.091817 6.134262 3.316793 10.937736 6.148444 36 H 6.934137 8.957817 3.345121 7.701200 8.231029 37 H 6.902308 9.100746 4.065607 5.629547 8.100331 38 H 8.074660 10.298563 5.830891 3.486540 9.107570 39 H 6.608503 8.667049 4.894243 3.488627 7.466263 40 H 5.125021 7.217521 2.531490 5.640640 6.215325 41 H 4.196899 4.556789 4.942404 10.723188 4.594473 42 H 7.120778 6.243608 8.279355 14.921390 7.130476 43 H 6.708248 6.092740 7.438250 14.686559 6.977170 44 H 3.264808 3.956931 4.075643 10.947799 4.120872 45 H 2.523663 4.182058 2.755782 9.192138 3.748618 46 H 5.638681 6.963346 3.005652 9.656863 6.667040 47 H 6.640035 7.924745 3.473638 10.551810 7.746008 48 H 6.091827 6.952070 4.187237 11.338762 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388760 1.551769 0.000000 14 C 4.799178 2.544831 1.563289 0.000000 15 C 5.896314 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976646 2.526550 1.506891 2.481697 17 C 7.237818 4.808617 4.825703 3.916773 4.665466 18 C 6.683513 4.390947 4.276058 3.673052 4.351095 19 C 10.353811 8.949657 8.925091 8.920532 9.277436 20 C 7.387555 5.362554 5.286357 4.937424 5.489185 21 C 8.365396 6.396206 6.523608 6.143407 6.775213 22 C 9.237270 7.470448 7.588000 7.340626 7.892488 23 C 9.237479 7.659383 7.622370 7.539138 7.942397 24 C 8.361417 6.822393 6.598009 6.600063 6.885370 25 C 7.393897 5.630914 5.346548 5.240359 5.574669 26 C 3.312239 2.515428 1.525467 2.537261 2.998429 27 C 3.733275 3.583269 2.536151 3.621078 3.663091 28 C 4.392412 4.718428 3.805988 4.763873 4.652946 29 C 4.696468 5.075807 4.348174 5.118548 5.093230 30 C 4.363300 4.385912 3.844229 4.417130 4.635802 31 C 3.673405 3.103701 2.557324 3.122599 3.616084 32 H 3.130963 4.462805 5.222108 6.635890 7.636985 33 H 1.080384 2.861605 3.594210 4.875569 5.920587 34 H 4.389733 2.661078 1.930696 2.485963 3.081546 35 H 4.913532 2.739267 2.163947 1.091797 2.153539 36 H 8.161023 5.769730 5.885199 4.952577 5.662050 37 H 8.606987 6.548210 6.812033 6.305742 7.047742 38 H 10.069888 8.328724 8.547220 8.269708 8.869802 39 H 8.610329 7.278882 6.939977 7.076446 7.228390 40 H 6.852162 5.148934 4.634696 4.618810 4.803940 41 H 4.024913 3.829149 2.732845 3.865114 3.816757 42 H 5.526598 6.122713 5.430972 6.168526 6.056249 43 H 5.006301 5.062279 4.689683 5.088592 5.346713 44 H 2.723266 1.089737 2.184722 2.814952 4.226701 45 H 3.298485 1.089316 2.176824 2.736660 4.182306 46 H 6.074412 4.221434 2.782927 2.168995 1.091234 47 H 6.848083 4.711420 3.512071 2.171571 1.091891 48 H 5.883477 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763084 10.292241 6.769298 27 C 4.877805 7.244398 6.563979 10.535795 7.381052 28 C 6.127381 8.531597 7.912614 11.871858 8.758442 29 C 6.575978 8.989105 8.555118 12.914874 9.551439 30 C 5.869775 8.217955 7.963215 12.726337 9.094280 31 C 4.530912 6.860408 6.611951 11.482054 7.765375 32 H 6.779019 7.973431 7.071338 8.867002 7.150525 33 H 5.740631 7.649340 7.230129 11.270915 8.083612 34 H 2.445986 4.195747 3.181164 7.097620 3.785464 35 H 2.120252 4.266506 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900497 7.147470 6.293480 9.781197 6.924270 42 H 7.639223 10.054423 9.630718 13.933071 10.621336 43 H 6.510204 8.773475 8.659129 13.614193 9.865133 44 H 3.389469 5.162121 5.012122 9.861813 6.124738 45 H 2.567878 3.954241 3.546384 8.108517 4.479400 46 H 2.769445 4.792787 4.198930 8.597054 5.102474 47 H 2.685322 4.465121 4.391717 9.445824 5.586986 48 H 3.436884 5.698998 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073297 9.029017 7.928271 6.721073 27 C 8.705563 9.613122 9.370702 8.156628 7.073595 28 C 10.085680 10.994662 10.729919 9.494991 8.434883 29 C 10.841095 11.849038 11.710626 10.531143 9.390524 30 C 10.317585 11.424338 11.447896 10.363329 9.135157 31 C 8.963804 10.093230 10.176069 9.142624 7.883908 32 H 7.917789 8.355887 8.079582 7.322142 6.826761 33 H 9.088045 10.045305 10.103845 9.211451 8.163332 34 H 5.109470 5.999511 5.842559 4.729570 3.542741 35 H 6.797258 8.065741 8.394295 7.543093 6.170717 36 H 2.929108 4.246169 5.260309 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061020 8.686976 7.420025 6.437883 42 H 11.917879 12.915121 12.748398 11.548528 10.429309 43 H 11.041045 12.199888 12.307103 11.269288 10.008641 44 H 7.079158 8.231555 8.542487 7.773682 6.544828 45 H 5.410661 6.504527 6.799885 6.087514 4.905391 46 H 6.455626 7.444950 7.325052 6.171695 4.940295 47 H 6.781533 7.939873 8.095299 7.133407 5.819735 48 H 7.837387 8.942270 8.944810 7.837673 6.554630 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632429 5.621118 6.441387 7.202585 7.212377 33 H 3.159453 3.675177 4.079873 4.074817 3.605343 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093224 36 H 7.308959 8.319971 9.601899 10.029278 9.214230 37 H 8.332939 9.145100 10.510864 11.152278 10.504645 38 H 10.048685 10.634205 12.017458 12.841771 12.370600 39 H 8.152596 8.197127 9.483151 10.611969 10.585461 40 H 5.907112 6.143090 7.482435 8.487859 8.324935 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737686 3.985000 4.916950 4.971742 4.037028 45 H 3.460847 4.488791 5.708102 6.128456 5.422339 46 H 3.319678 3.649369 4.728946 5.435013 5.218843 47 H 4.008405 4.724709 5.634923 5.958563 5.406880 48 H 2.672290 3.194735 3.928175 4.238166 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475102 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010030 4.969403 0.000000 35 H 2.826928 7.126644 4.785347 3.487393 0.000000 36 H 7.859421 8.783216 8.577336 5.236172 5.210871 37 H 9.129104 8.378831 9.263262 5.637376 6.806621 38 H 11.024137 9.108330 10.881033 7.021767 8.932120 39 H 9.440389 7.369261 9.486300 5.014743 8.081937 40 H 7.132118 6.466926 7.583425 2.759734 5.632365 41 H 3.363346 5.283830 4.235004 3.181685 4.520638 42 H 3.383818 7.982187 4.839197 6.933178 6.051491 43 H 2.132395 7.998753 4.107300 6.554534 4.561646 44 H 2.797588 5.158135 2.682893 3.643478 2.564169 45 H 4.097908 4.599058 3.786452 2.557936 3.027852 46 H 4.243013 7.410251 6.252601 2.657541 3.060027 47 H 4.430192 8.593118 6.840833 3.887161 2.515055 48 H 3.071201 7.888887 5.748364 3.758127 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.708743 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818532 10.104441 7.357863 5.461425 42 H 11.090578 12.234559 13.913023 11.588421 9.506429 43 H 9.720779 11.144212 13.114238 11.544333 9.240893 44 H 6.057799 7.089680 9.035805 8.288317 6.108102 45 H 4.862729 5.513385 7.320675 6.657485 4.598203 46 H 5.800485 6.886160 8.469135 6.398760 4.061213 47 H 5.352213 6.962529 8.868289 7.552934 5.162319 48 H 6.692203 8.111071 9.929691 8.105325 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475607 5.970759 4.510918 0.000000 45 H 4.571639 7.186171 6.067958 1.770419 0.000000 46 H 3.490858 6.388987 6.052366 4.763448 4.409805 47 H 4.893708 6.871960 5.985338 4.911929 4.828103 48 H 3.557457 5.133459 4.547531 4.419070 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724467 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710182782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000008 0.000011 -0.000013 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2369 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 902. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000443 0.000000078 2 9 0.000000297 0.000000925 0.000000545 3 9 -0.000000224 0.000000546 0.000000080 4 8 -0.000000036 -0.000000044 -0.000000027 5 7 0.000000500 0.000000121 0.000000337 6 7 0.000000694 -0.000000657 0.000000352 7 7 0.000000432 -0.000000339 0.000000612 8 7 -0.000000117 -0.000000040 0.000000019 9 7 -0.000000597 -0.000001732 -0.000001020 10 6 0.000000609 -0.000000559 0.000000359 11 6 0.000001027 0.000000045 0.000000477 12 6 0.000000263 0.000000022 0.000000395 13 6 0.000000079 0.000000292 0.000000178 14 6 -0.000000097 0.000000546 0.000000071 15 6 -0.000000398 0.000000721 -0.000000117 16 6 -0.000000177 0.000000327 -0.000000027 17 6 -0.000000135 0.000000048 -0.000000055 18 6 -0.000000136 -0.000000113 -0.000000327 19 6 -0.000000099 -0.000001742 -0.000000497 20 6 -0.000000242 -0.000000520 -0.000000281 21 6 -0.000000228 -0.000000662 -0.000000416 22 6 -0.000000441 -0.000000958 -0.000000437 23 6 -0.000000417 -0.000001139 -0.000000743 24 6 -0.000000394 -0.000000960 -0.000000850 25 6 -0.000000432 -0.000000636 -0.000000532 26 6 -0.000000009 0.000000525 0.000000282 27 6 0.000000044 0.000000371 0.000000048 28 6 0.000000064 0.000000615 0.000000033 29 6 0.000000041 0.000000941 0.000000371 30 6 0.000000243 0.000001001 0.000000497 31 6 0.000000161 0.000000906 0.000000269 32 1 0.000000725 -0.000000863 0.000000356 33 1 0.000000714 0.000000223 0.000000706 34 1 -0.000000138 -0.000000047 -0.000000159 35 1 -0.000000010 0.000000763 0.000000210 36 1 -0.000000076 0.000000025 -0.000000100 37 1 -0.000000046 -0.000000618 -0.000000221 38 1 -0.000000180 -0.000001217 -0.000000429 39 1 -0.000000480 -0.000001107 -0.000000754 40 1 -0.000000408 -0.000000493 -0.000000479 41 1 -0.000000143 0.000000182 -0.000000050 42 1 0.000000098 0.000001069 0.000000408 43 1 0.000000335 0.000001246 0.000000628 44 1 0.000000455 0.000000409 0.000000474 45 1 0.000000371 -0.000000029 0.000000329 46 1 -0.000000510 0.000000469 -0.000000298 47 1 -0.000000525 0.000000832 -0.000000192 48 1 -0.000000400 0.000000864 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000535 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 0.000000062 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= -4.27D-11 DEPred=-5.97D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00254 0.00308 0.00390 0.00799 Eigenvalues --- 0.00956 0.01073 0.01291 0.01414 0.01648 Eigenvalues --- 0.01814 0.01892 0.02022 0.02115 0.02124 Eigenvalues --- 0.02176 0.02187 0.02212 0.02223 0.02227 Eigenvalues --- 0.02237 0.02238 0.02258 0.02258 0.02265 Eigenvalues --- 0.02277 0.02297 0.02301 0.02327 0.02407 Eigenvalues --- 0.02486 0.02515 0.02577 0.03244 0.04383 Eigenvalues --- 0.04670 0.04944 0.05167 0.05427 0.05531 Eigenvalues --- 0.05608 0.05984 0.06706 0.06814 0.07078 Eigenvalues --- 0.07636 0.08510 0.08572 0.09531 0.12640 Eigenvalues --- 0.15182 0.15710 0.15793 0.15978 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16032 0.16076 0.16248 0.17149 0.17325 Eigenvalues --- 0.18797 0.19420 0.20973 0.22037 0.22196 Eigenvalues --- 0.22587 0.23019 0.23285 0.23411 0.23703 Eigenvalues --- 0.24124 0.24516 0.24706 0.24919 0.24997 Eigenvalues --- 0.25006 0.25349 0.25770 0.25848 0.26441 Eigenvalues --- 0.27723 0.29167 0.29584 0.30269 0.30490 Eigenvalues --- 0.32443 0.33096 0.33952 0.34562 0.34679 Eigenvalues --- 0.34717 0.34950 0.34996 0.35076 0.35492 Eigenvalues --- 0.35534 0.35565 0.35592 0.35602 0.35682 Eigenvalues --- 0.35775 0.35936 0.36068 0.36255 0.36434 Eigenvalues --- 0.38947 0.40434 0.40685 0.42399 0.42759 Eigenvalues --- 0.43191 0.43679 0.45965 0.46114 0.46665 Eigenvalues --- 0.47038 0.47211 0.47292 0.47661 0.47841 Eigenvalues --- 0.48383 0.48679 0.49667 0.51902 0.52312 Eigenvalues --- 0.52646 0.53088 0.54039 0.55814 0.59947 Eigenvalues --- 0.64684 0.66996 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.53930652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60663 0.39337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 -0.00000 0.00000 -0.00000 0.00000 -3.13422 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 -0.00000 0.00000 -0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.333371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926578 6.672191 2 9 0 -1.993565 10.817258 2.821844 3 9 0 2.363524 9.382166 -0.058475 4 8 0 1.085030 8.419779 4.465491 5 7 0 1.126407 11.195080 5.090710 6 7 0 2.138405 10.916515 5.943522 7 7 0 2.709315 12.614142 4.570777 8 7 0 -0.491440 7.381731 6.489789 9 7 0 3.767686 4.254653 11.992289 10 6 0 3.059581 11.790688 5.592787 11 6 0 1.488254 12.206444 4.283112 12 6 0 -0.102274 10.427902 5.114151 13 6 0 -0.055349 9.191504 4.177612 14 6 0 -1.350360 8.337803 4.372579 15 6 0 -1.366110 7.115850 3.443471 16 6 0 -1.476985 7.878973 5.802320 17 6 0 -2.193314 7.229877 8.033594 18 6 0 -0.873918 7.013860 7.765439 19 6 0 2.984732 4.723079 11.280305 20 6 0 0.121510 6.431385 8.682722 21 6 0 -0.114426 6.372592 10.060452 22 6 0 0.817927 5.811133 10.914696 23 6 0 2.013821 5.303030 10.398446 24 6 0 2.264769 5.363754 9.025181 25 6 0 1.323253 5.924383 8.178963 26 6 0 0.067497 9.650290 2.727967 27 6 0 1.176730 9.297955 1.963406 28 6 0 1.279845 9.738280 0.655704 29 6 0 0.315426 10.527906 0.056548 30 6 0 -0.796425 10.886771 0.807898 31 6 0 -0.896775 10.445723 2.113916 32 1 0 4.015595 11.841441 6.094811 33 1 0 0.838725 12.610050 3.519932 34 1 0 0.919200 7.979463 5.321638 35 1 0 -2.207795 8.972057 4.139024 36 1 0 -2.743534 7.004395 8.934279 37 1 0 -1.027666 6.783472 10.475230 38 1 0 0.628460 5.771587 11.980926 39 1 0 3.192454 4.969962 8.626585 40 1 0 1.512535 5.966342 7.113638 41 1 0 1.953109 8.681974 2.395782 42 1 0 0.435085 10.851229 -0.970227 43 1 0 -1.586101 11.502930 0.395122 44 1 0 -0.929088 11.081859 4.838026 45 1 0 -0.242550 10.104476 6.144844 46 1 0 -0.482475 6.499392 3.616565 47 1 0 -2.255747 6.510072 3.627331 48 1 0 -1.374963 7.425223 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479524 3.876175 5.597430 2.845154 0.000000 6 N 5.970079 5.179566 6.199103 3.086724 1.352415 7 N 7.663393 5.329601 5.656431 4.499118 2.188530 8 N 2.551467 5.245288 7.418378 2.767776 4.372240 9 N 9.342499 12.663209 13.171332 9.010972 10.137933 10 C 7.248535 5.844654 6.182413 4.066039 2.084225 11 C 6.630744 4.023458 5.252810 3.812438 1.343877 12 C 4.117073 2.997207 5.824927 2.421364 1.448713 13 C 4.044894 2.870168 4.881776 1.406733 2.498922 14 C 2.846838 2.994359 5.875191 2.438540 3.848911 15 C 3.698388 3.805330 5.595532 2.958520 5.056298 16 C 1.734964 4.217062 7.166451 2.939984 4.275582 17 C 1.718592 6.330209 9.533032 4.989466 5.950122 18 C 2.540229 6.337079 8.792242 4.087021 5.351455 19 C 8.188028 11.552836 12.274402 7.982240 9.146106 20 C 3.985085 7.619667 9.494328 4.761000 6.050220 21 C 4.700175 8.699636 10.843913 6.077273 7.035225 22 C 6.072747 9.922703 11.642664 6.961941 7.937308 23 C 6.758697 10.191700 11.229820 6.765850 7.979713 24 C 6.291635 9.292767 9.933288 5.614433 7.126030 25 C 4.977400 7.977483 8.994099 4.480360 6.111980 26 C 5.272505 2.370360 3.620481 2.359772 3.014999 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670662 29 C 7.834293 3.614143 2.349607 4.947249 5.142528 30 C 6.921647 2.343918 3.605512 4.796239 4.704765 31 C 5.608283 1.357258 4.059555 3.682649 3.676425 32 H 8.034992 6.918907 6.829371 4.790685 3.126245 33 H 6.814267 3.423930 5.054626 4.302687 2.133599 34 H 4.124325 4.773494 5.744499 0.976916 3.230550 35 H 2.846438 2.277196 6.219658 3.354741 4.118791 36 H 2.454006 7.243082 10.611572 6.052378 6.878321 37 H 4.423929 8.705096 11.367159 6.577077 7.286657 38 H 6.769688 10.780658 12.688337 7.981424 8.782785 39 H 7.115334 9.735537 9.776755 5.801481 7.451380 40 H 4.919010 7.365027 7.989446 3.635217 5.619701 41 H 6.570231 4.507461 2.584973 2.259647 3.776476 42 H 8.865945 4.503254 2.590041 5.990109 6.109919 43 H 7.357141 2.554438 4.505876 5.762696 5.431484 44 H 4.185143 2.295238 6.140519 3.358887 2.074061 45 H 3.535616 3.823145 6.767164 2.724132 2.043198 46 H 4.195023 4.643161 5.469553 2.620236 5.177942 47 H 3.434880 4.389693 6.570522 3.938310 5.960683 48 H 4.593027 3.474050 4.882163 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439504 6.426940 0.000000 9 N 9.144536 11.228537 7.628648 0.000000 10 C 1.317482 1.358406 5.731777 9.911956 0.000000 11 C 2.200812 1.319075 5.662727 11.307440 2.087384 12 C 2.438697 3.602767 3.364965 10.019699 3.476149 13 C 3.302523 4.417284 2.968437 10.002863 4.296658 14 C 4.614012 5.899773 2.476772 10.046218 5.732269 15 C 5.742554 6.936217 3.180533 10.374227 6.786782 16 C 4.724155 6.439225 1.300447 8.885831 5.993818 17 C 6.059991 8.063323 2.302774 7.749629 7.372344 18 C 5.255871 7.376216 1.381629 6.857403 6.558271 19 C 8.219256 10.361587 6.488547 1.157307 9.072186 20 C 5.629163 7.863289 2.467351 5.383864 6.848511 21 C 6.532350 8.778780 3.729629 4.825811 7.706499 22 C 7.247148 9.492291 4.874527 3.504984 8.312810 23 C 7.167502 9.375382 5.086740 2.591423 8.141111 24 C 6.351831 8.521001 4.254073 3.506079 7.329294 25 C 5.530194 7.726127 2.875810 4.827495 6.642039 26 C 4.028868 4.377164 4.428327 11.341604 4.662731 27 C 4.402940 4.488240 5.190651 11.520697 4.788659 28 C 5.485105 5.063769 6.536614 12.836576 5.635124 29 C 6.175009 5.519180 7.206667 13.918826 6.306739 30 C 5.915128 5.425245 6.682979 13.780664 6.211361 31 C 4.909159 4.872586 5.357295 12.556624 5.437300 32 H 2.098146 2.150840 6.352825 9.612547 1.081002 33 H 3.229708 2.145554 6.158304 12.254481 3.146472 34 H 3.240289 5.024793 1.926595 8.153874 4.379519 35 H 5.091815 6.134261 3.316792 10.937735 6.148444 36 H 6.934164 8.957844 3.345121 7.701201 8.231058 37 H 6.902349 9.100785 4.065610 5.629546 8.100373 38 H 8.074680 10.298583 5.830893 3.486540 9.107593 39 H 6.608430 8.666977 4.894242 3.488627 7.466183 40 H 5.124949 7.217456 2.531488 5.640640 6.215252 41 H 4.196900 4.556796 4.942404 10.723190 4.594477 42 H 7.120778 6.243613 8.279355 14.921390 7.130478 43 H 6.708246 6.092740 7.438248 14.686553 6.977169 44 H 3.264808 3.956929 4.075635 10.947781 4.120872 45 H 2.523665 4.182058 2.755771 9.192118 3.748620 46 H 5.638681 6.963347 3.005665 9.656887 6.667041 47 H 6.640035 7.924746 3.473649 10.551833 7.746008 48 H 6.091826 6.952072 4.187245 11.338782 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388762 1.551769 0.000000 14 C 4.799179 2.544830 1.563288 0.000000 15 C 5.896315 3.918946 2.562302 1.535141 0.000000 16 C 5.461469 2.976650 2.526551 1.506891 2.481697 17 C 7.237837 4.808634 4.825709 3.916772 4.665458 18 C 6.683516 4.390950 4.276059 3.673053 4.351098 19 C 10.353787 8.949641 8.925086 8.920535 9.277454 20 C 7.387549 5.362549 5.286355 4.937425 5.489194 21 C 8.365409 6.396216 6.523615 6.143410 6.775217 22 C 9.237275 7.470452 7.588005 7.340629 7.892496 23 C 9.237460 7.659370 7.622366 7.539141 7.942413 24 C 8.361376 6.822364 6.597996 6.600064 6.885391 25 C 7.393860 5.630886 5.346534 5.240359 5.574688 26 C 3.312242 2.515428 1.525467 2.537261 2.998427 27 C 3.733281 3.583270 2.536151 3.621076 3.663088 28 C 4.392419 4.718429 3.805988 4.763871 4.652941 29 C 4.696473 5.075808 4.348174 5.118547 5.093225 30 C 4.363302 4.385911 3.844229 4.417129 4.635799 31 C 3.673406 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222107 6.635890 7.636986 33 H 1.080384 2.861605 3.594213 4.875571 5.920589 34 H 4.389730 2.661073 1.930695 2.485965 3.081554 35 H 4.913532 2.739265 2.163947 1.091797 2.153539 36 H 8.161048 5.769751 5.885206 4.952577 5.662039 37 H 8.607021 6.548235 6.812048 6.305745 7.047740 38 H 10.069904 8.328736 8.547229 8.269712 8.869807 39 H 8.610269 7.278842 6.939957 7.076446 7.228417 40 H 6.852105 5.148891 4.634672 4.618810 4.803966 41 H 4.024921 3.829150 2.732846 3.865112 3.816754 42 H 5.526603 6.122713 5.430972 6.168525 6.056244 43 H 5.006302 5.062278 4.689683 5.088592 5.346710 44 H 2.723264 1.089737 2.184722 2.814952 4.226700 45 H 3.298484 1.089316 2.176824 2.736659 4.182306 46 H 6.074414 4.221434 2.782926 2.168994 1.091234 47 H 6.848084 4.711419 3.512070 2.171571 1.091891 48 H 5.883479 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771831 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933576 3.763132 2.452426 2.418817 25 C 4.160551 3.753890 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763085 10.292238 6.769297 27 C 4.877805 7.244400 6.563980 10.535795 7.381052 28 C 6.127380 8.531599 7.912615 11.871859 8.758443 29 C 6.575978 8.989107 8.555119 12.914873 9.551439 30 C 5.869775 8.217959 7.963216 12.726333 9.094280 31 C 4.530913 6.860413 6.611952 11.482049 7.765374 32 H 6.779022 7.973453 7.071341 8.866967 7.150517 33 H 5.740635 7.649357 7.230132 11.270894 8.083607 34 H 2.445988 4.195751 3.181166 7.097618 3.785465 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742189 2.723910 4.581780 2.158159 38 H 6.859237 5.066601 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021960 2.686502 4.590662 2.147846 41 H 4.900496 7.147471 6.293481 9.781199 6.924271 42 H 7.639222 10.054425 9.630719 13.933071 10.621336 43 H 6.510205 8.773480 8.659130 13.614188 9.865132 44 H 3.389473 5.162140 5.012125 9.861796 6.124733 45 H 2.567881 3.954261 3.546387 8.108499 4.479394 46 H 2.769445 4.792779 4.198935 8.597077 5.102487 47 H 2.685320 4.465106 4.391719 9.445845 5.586996 48 H 3.436883 5.698990 5.407390 10.257717 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384502 0.000000 26 C 8.033787 9.073302 9.029015 7.928261 6.721062 27 C 8.705572 9.613130 9.370702 8.156620 7.073586 28 C 10.085689 10.994670 10.729920 9.494983 8.434875 29 C 10.841103 11.849044 11.710625 10.531135 9.390515 30 C 10.317591 11.424342 11.447893 10.363319 9.135148 31 C 8.963810 10.093233 10.176065 9.142613 7.883897 32 H 7.917808 8.355895 8.079554 7.322083 6.826710 33 H 9.088057 10.045309 10.103828 9.211416 8.163301 34 H 5.109478 5.999517 5.842557 4.729559 3.542728 35 H 6.797258 8.065740 8.394294 7.543091 6.170715 36 H 2.929104 4.246167 5.260310 5.270965 4.275007 37 H 1.083914 2.131851 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267715 9.061030 8.686978 7.420017 6.437873 42 H 11.917887 12.915128 12.748398 11.548520 10.429302 43 H 11.041051 12.199891 12.307099 11.269278 10.008632 44 H 7.079166 8.231557 8.542473 7.773656 6.544804 45 H 5.410671 6.504529 6.799869 6.087483 4.905360 46 H 6.455634 7.444962 7.325073 6.171722 4.940321 47 H 6.781534 7.939879 8.095317 7.133436 5.819762 48 H 7.837392 8.942279 8.944826 7.837693 6.554648 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632429 5.621120 6.441389 7.202586 7.212377 33 H 3.159459 3.675187 4.079884 4.074825 3.605348 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308965 8.319973 9.601901 10.029281 9.214235 37 H 8.332953 9.145115 10.510879 11.152292 10.504658 38 H 10.048695 10.634217 12.017471 12.841782 12.370608 39 H 8.152578 8.197111 9.483136 10.611955 10.585445 40 H 5.907091 6.143070 7.482418 8.487843 8.324919 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737686 3.985000 4.916951 4.971742 4.037027 45 H 3.460847 4.488792 5.708103 6.128457 5.422338 46 H 3.319674 3.649363 4.728939 5.435007 5.218838 47 H 4.008403 4.724705 5.634919 5.958558 5.406877 48 H 2.672288 3.194732 3.928171 4.238161 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475101 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435052 5.010023 4.969402 0.000000 35 H 2.826929 7.126643 4.785347 3.487394 0.000000 36 H 7.859428 8.783246 8.577359 5.236177 5.210871 37 H 9.129117 8.378878 9.263292 5.637392 6.806623 38 H 11.024145 9.108357 10.881048 7.021777 8.932120 39 H 9.440372 7.369170 9.486248 5.014724 8.081934 40 H 7.132101 6.466847 7.583377 2.759705 5.632363 41 H 3.363347 5.283833 4.235014 3.181686 4.520638 42 H 3.383818 7.982188 4.839205 6.933179 6.051491 43 H 2.132395 7.998752 4.107302 6.554534 4.561647 44 H 2.797586 5.158136 2.682890 3.643475 2.564168 45 H 4.097907 4.599059 3.786451 2.557931 3.027850 46 H 4.243009 7.410251 6.252603 2.657551 3.060027 47 H 4.430190 8.593119 6.840835 3.887168 2.515055 48 H 3.071197 7.888887 5.748366 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708738 2.456376 0.000000 39 H 6.282480 4.951335 4.297472 0.000000 40 H 4.744092 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818549 10.104456 7.357847 5.461404 42 H 11.090581 12.234572 13.913034 11.588408 9.506414 43 H 9.720785 11.144223 13.114245 11.544317 9.240878 44 H 6.057822 7.089704 9.035815 8.288279 6.108064 45 H 4.862753 5.513412 7.320686 6.657442 4.598157 46 H 5.800474 6.886161 8.469144 6.398794 4.061247 47 H 5.352195 6.962518 8.868289 7.552971 5.162357 48 H 6.692193 8.111070 9.929697 8.105351 5.719457 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970759 4.510916 0.000000 45 H 4.571640 7.186171 6.067957 1.770419 0.000000 46 H 3.490852 6.388980 6.052362 4.763448 4.409806 47 H 4.893705 6.871955 5.985336 4.911929 4.828103 48 H 3.557456 5.133454 4.547526 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4709241794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 -0.000011 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2945 929. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 0.000000469 0.000000025 2 9 0.000000342 0.000000910 0.000000439 3 9 -0.000000098 0.000000531 -0.000000027 4 8 -0.000000113 0.000000011 -0.000000069 5 7 0.000000458 -0.000000145 0.000000470 6 7 0.000000483 -0.000000289 0.000000276 7 7 0.000000945 -0.000000086 0.000000568 8 7 -0.000000198 -0.000000030 -0.000000097 9 7 -0.000000484 -0.000001819 -0.000000927 10 6 0.000000597 -0.000000832 0.000000454 11 6 0.000000659 -0.000000246 0.000000548 12 6 0.000000309 0.000000021 0.000000406 13 6 0.000000138 0.000000670 0.000000058 14 6 -0.000000101 0.000000428 0.000000187 15 6 -0.000000365 0.000000688 -0.000000135 16 6 -0.000000323 0.000000312 -0.000000090 17 6 -0.000000198 0.000000114 -0.000000048 18 6 -0.000000097 -0.000000162 -0.000000279 19 6 -0.000000493 -0.000001484 -0.000000861 20 6 -0.000000230 -0.000000497 -0.000000280 21 6 -0.000000125 -0.000000711 -0.000000327 22 6 -0.000000048 -0.000001079 -0.000000537 23 6 -0.000000498 -0.000001127 -0.000000621 24 6 -0.000000500 -0.000001002 -0.000000602 25 6 -0.000000266 -0.000000728 -0.000000468 26 6 0.000000191 0.000000458 0.000000157 27 6 -0.000000132 0.000000474 0.000000086 28 6 -0.000000092 0.000000575 0.000000353 29 6 0.000000137 0.000000938 0.000000262 30 6 0.000000203 0.000001035 0.000000414 31 6 0.000000193 0.000000758 0.000000642 32 1 0.000000684 -0.000000810 0.000000318 33 1 0.000000698 0.000000239 0.000000594 34 1 -0.000000120 -0.000000096 -0.000000128 35 1 0.000000018 0.000000738 0.000000217 36 1 -0.000000092 0.000000024 -0.000000042 37 1 -0.000000085 -0.000000536 -0.000000208 38 1 -0.000000173 -0.000001147 -0.000000520 39 1 -0.000000558 -0.000001144 -0.000000771 40 1 -0.000000449 -0.000000540 -0.000000519 41 1 -0.000000156 0.000000225 -0.000000085 42 1 0.000000089 0.000001084 0.000000381 43 1 0.000000278 0.000001274 0.000000591 44 1 0.000000543 0.000000321 0.000000524 45 1 0.000000403 0.000000055 0.000000258 46 1 -0.000000554 0.000000485 -0.000000314 47 1 -0.000000525 0.000000822 -0.000000200 48 1 -0.000000402 0.000000850 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000056 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= -9.09D-13 DEPred=-2.33D-11 R= 3.90D-02 Trust test= 3.90D-02 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00296 0.00348 0.00374 0.00792 Eigenvalues --- 0.00964 0.01065 0.01291 0.01400 0.01644 Eigenvalues --- 0.01814 0.01893 0.02035 0.02114 0.02124 Eigenvalues --- 0.02175 0.02187 0.02213 0.02222 0.02227 Eigenvalues --- 0.02237 0.02239 0.02257 0.02261 0.02265 Eigenvalues --- 0.02278 0.02296 0.02301 0.02326 0.02408 Eigenvalues --- 0.02486 0.02513 0.02579 0.03244 0.04381 Eigenvalues --- 0.04668 0.04928 0.05165 0.05422 0.05530 Eigenvalues --- 0.05608 0.05991 0.06679 0.06770 0.07076 Eigenvalues --- 0.07267 0.08508 0.08520 0.09537 0.12659 Eigenvalues --- 0.15118 0.15636 0.15769 0.15972 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16067 0.16232 0.17116 0.17327 Eigenvalues --- 0.18823 0.19375 0.21039 0.22037 0.22065 Eigenvalues --- 0.22595 0.23020 0.23267 0.23328 0.23695 Eigenvalues --- 0.24122 0.24531 0.24694 0.24856 0.24995 Eigenvalues --- 0.25005 0.25295 0.25753 0.25836 0.26415 Eigenvalues --- 0.27678 0.29136 0.29578 0.30220 0.30485 Eigenvalues --- 0.32437 0.33111 0.33933 0.34558 0.34674 Eigenvalues --- 0.34714 0.34936 0.34956 0.35071 0.35494 Eigenvalues --- 0.35533 0.35568 0.35592 0.35601 0.35691 Eigenvalues --- 0.35785 0.35942 0.36061 0.36250 0.36424 Eigenvalues --- 0.38590 0.40390 0.40579 0.42453 0.42747 Eigenvalues --- 0.43224 0.43609 0.45901 0.46111 0.46674 Eigenvalues --- 0.47074 0.47242 0.47300 0.47654 0.47759 Eigenvalues --- 0.48363 0.48683 0.49731 0.51880 0.52233 Eigenvalues --- 0.52659 0.53147 0.54038 0.55804 0.59924 Eigenvalues --- 0.64534 0.66936 1.30984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.35990376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43475960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94323 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 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0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.661077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926605 6.672200 2 9 0 -1.993579 10.817238 2.821828 3 9 0 2.363542 9.382186 -0.058461 4 8 0 1.085032 8.419798 4.465501 5 7 0 1.126385 11.195091 5.090717 6 7 0 2.138364 10.916545 5.943559 7 7 0 2.709306 12.614141 4.570790 8 7 0 -0.491439 7.381723 6.489784 9 7 0 3.767684 4.254617 11.992268 10 6 0 3.059548 11.790710 5.592826 11 6 0 1.488253 12.206436 4.283104 12 6 0 -0.102294 10.427910 5.114147 13 6 0 -0.055353 9.191510 4.177612 14 6 0 -1.350357 8.337797 4.372575 15 6 0 -1.366089 7.115839 3.443474 16 6 0 -1.476983 7.878973 5.802319 17 6 0 -2.193303 7.229905 8.033603 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984731 4.723051 11.280288 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114393 6.372643 10.060455 22 6 0 0.817959 5.811175 10.914695 23 6 0 2.013822 5.303012 10.398434 24 6 0 2.264742 5.363684 9.025161 25 6 0 1.323227 5.924324 8.178948 26 6 0 0.067497 9.650293 2.727966 27 6 0 1.176738 9.297967 1.963413 28 6 0 1.279855 9.738290 0.655711 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796428 10.886759 0.807889 31 6 0 -0.896781 10.445714 2.113908 32 1 0 4.015549 11.841475 6.094872 33 1 0 0.838741 12.610024 3.519900 34 1 0 0.919199 7.979474 5.321643 35 1 0 -2.207797 8.972041 4.139013 36 1 0 -2.743518 7.004436 8.934294 37 1 0 -1.027607 6.783572 10.475240 38 1 0 0.628515 5.771669 11.980930 39 1 0 3.192403 4.969845 8.626556 40 1 0 1.512487 5.966244 7.113617 41 1 0 1.953121 8.681996 2.395795 42 1 0 0.435093 10.851226 -0.970228 43 1 0 -1.586108 11.502909 0.395107 44 1 0 -0.929108 11.081863 4.838013 45 1 0 -0.242577 10.104487 6.144839 46 1 0 -0.482450 6.499390 3.616575 47 1 0 -2.255722 6.510053 3.627330 48 1 0 -1.374939 7.425207 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649280 4.234056 4.798647 0.000000 5 N 5.479492 3.876185 5.597430 2.845146 0.000000 6 N 5.970034 5.179577 6.199130 3.086731 1.352415 7 N 7.663361 5.329621 5.656417 4.499096 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372244 9 N 9.342497 12.663219 13.171320 9.010970 10.137951 10 C 7.248492 5.844671 6.182432 4.066033 2.084225 11 C 6.630720 4.023475 5.252781 3.812411 1.343877 12 C 4.117046 2.997209 5.824926 2.421363 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875192 2.438541 3.848911 15 C 3.698407 3.805330 5.595536 2.958520 5.056296 16 C 1.734963 4.217060 7.166451 2.939983 4.275575 17 C 1.718592 6.330202 9.533030 4.989458 5.950094 18 C 2.540229 6.337079 8.792238 4.087015 5.351444 19 C 8.188027 11.552845 12.274390 7.982238 9.146121 20 C 3.985085 7.619670 9.494322 4.760996 6.050218 21 C 4.700177 8.699625 10.843891 6.077251 7.035185 22 C 6.072748 9.922697 11.642642 6.961922 7.937279 23 C 6.758696 10.191708 11.229809 6.765848 7.979724 24 C 6.291632 9.292787 9.933294 5.614450 7.126080 25 C 4.977397 7.977502 8.994108 4.480381 6.112029 26 C 5.272498 2.370360 3.620481 2.359772 3.015003 27 C 6.427274 3.618835 2.345969 2.653307 3.658094 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142535 30 C 6.921641 2.343918 3.605512 4.796239 4.704773 31 C 5.608275 1.357258 4.059555 3.682649 3.676433 32 H 8.034944 6.918924 6.829403 4.790684 3.126245 33 H 6.814254 3.423949 5.054565 4.302652 2.133599 34 H 4.124316 4.773495 5.744498 0.976916 3.230549 35 H 2.846437 2.277195 6.219658 3.354741 4.118794 36 H 2.454007 7.243073 10.611570 6.052369 6.878287 37 H 4.423933 8.705072 11.367126 6.577040 7.286582 38 H 6.769691 10.780645 12.688306 7.981396 8.782734 39 H 7.115331 9.735568 9.776774 5.801515 7.451461 40 H 4.919004 7.365059 7.989472 3.635267 5.619790 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865944 4.503254 2.590041 5.990109 6.109925 43 H 7.357135 2.554438 4.505876 5.762696 5.431494 44 H 4.185121 2.295240 6.140514 3.358886 2.074062 45 H 3.535580 3.823144 6.767165 2.724133 2.043196 46 H 4.195041 4.643161 5.469559 2.620237 5.177939 47 H 3.434911 4.389692 6.570525 3.938311 5.960682 48 H 4.593045 3.474050 4.882166 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439503 6.426936 0.000000 9 N 9.144553 11.228542 7.628647 0.000000 10 C 1.317482 1.358406 5.731772 9.911963 0.000000 11 C 2.200812 1.319075 5.662726 11.307451 2.087384 12 C 2.438695 3.602768 3.364976 10.019722 3.476148 13 C 3.302531 4.417277 2.968440 10.002868 4.296660 14 C 4.614012 5.899769 2.476770 10.046214 5.732268 15 C 5.742559 6.936210 3.180521 10.374204 6.786781 16 C 4.724143 6.439215 1.300447 8.885829 5.993804 17 C 6.059946 8.063291 2.302774 7.749628 7.372299 18 C 5.255848 7.376197 1.381629 6.857402 6.558245 19 C 8.219269 10.361589 6.488546 1.157307 9.072190 20 C 5.629151 7.863275 2.467350 5.383863 6.848492 21 C 6.532288 8.778724 3.729624 4.825811 7.706430 22 C 7.247100 9.492243 4.874524 3.504984 8.312752 23 C 7.167508 9.375379 5.086739 2.591423 8.141108 24 C 6.351890 8.521044 4.254075 3.506078 7.329345 25 C 5.530251 7.726168 2.875813 4.827494 6.642087 26 C 4.028886 4.377163 4.428328 11.341604 4.662744 27 C 4.402964 4.488228 5.190650 11.520691 4.788673 28 C 5.485131 5.063763 6.536613 12.836569 5.635144 29 C 6.175034 5.519186 7.206667 13.918823 6.306762 30 C 5.915150 5.425259 6.682980 13.780666 6.211385 31 C 4.909176 4.872598 5.357297 12.556628 5.437318 32 H 2.098146 2.150840 6.352818 9.612551 1.081002 33 H 3.229708 2.145554 6.158305 12.254492 3.146472 34 H 3.240298 5.024779 1.926593 8.153874 4.379516 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934109 8.957804 3.345121 7.701198 8.231003 37 H 6.902244 9.100692 4.065602 5.629547 8.100262 38 H 8.074605 10.298509 5.830888 3.486540 9.107505 39 H 6.608534 8.667058 4.894246 3.488626 7.466283 40 H 5.125060 7.217540 2.531496 5.640640 6.215353 41 H 4.196922 4.556773 4.942401 10.723181 4.594485 42 H 7.120805 6.243621 8.279354 14.921385 7.130504 43 H 6.708266 6.092762 7.438250 14.686557 6.977194 44 H 3.264804 3.956936 4.075651 10.947808 4.120872 45 H 2.523655 4.182058 2.755787 9.192149 3.748613 46 H 5.638686 6.963333 3.005648 9.656856 6.667037 47 H 6.640036 7.924740 3.473636 10.551805 7.746006 48 H 6.091836 6.952067 4.187234 11.338757 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976647 2.526550 1.506890 2.481697 17 C 7.237815 4.808616 4.825701 3.916773 4.665468 18 C 6.683505 4.390948 4.276056 3.673052 4.351094 19 C 10.353796 8.949661 8.925090 8.920531 9.277431 20 C 7.387543 5.362556 5.286355 4.937423 5.489183 21 C 8.365369 6.396194 6.523598 6.143404 6.775214 22 C 9.237243 7.470439 7.587992 7.340623 7.892488 23 C 9.237464 7.659387 7.622369 7.539137 7.942393 24 C 8.361417 6.822410 6.598016 6.600064 6.885363 25 C 7.393900 5.630933 5.346557 5.240360 5.574661 26 C 3.312230 2.515428 1.525467 2.537261 2.998428 27 C 3.733256 3.583269 2.536151 3.621077 3.663090 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696463 5.075807 4.348174 5.118548 5.093228 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462804 5.222112 6.635889 7.636988 33 H 1.080384 2.861607 3.594194 4.875565 5.920573 34 H 4.389714 2.661079 1.930696 2.485962 3.081546 35 H 4.913538 2.739267 2.163948 1.091797 2.153539 36 H 8.161021 5.769728 5.885197 4.952578 5.662052 37 H 8.606948 6.548185 6.812016 6.305735 7.047745 38 H 10.069851 8.328708 8.547207 8.269704 8.869803 39 H 8.610340 7.278909 6.939991 7.076448 7.228380 40 H 6.852181 5.148967 4.634715 4.618814 4.803927 41 H 4.024886 3.829149 2.732845 3.865113 3.816757 42 H 5.526594 6.122712 5.430972 6.168526 6.056248 43 H 5.006313 5.062279 4.689683 5.088592 5.346712 44 H 2.723274 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176824 2.736657 4.182304 46 H 6.074397 4.221434 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160553 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292239 6.769296 27 C 4.877805 7.244396 6.563976 10.535790 7.381048 28 C 6.127380 8.531596 7.912611 11.871852 8.758438 29 C 6.575978 8.989104 8.555116 12.914870 9.551436 30 C 5.869774 8.217955 7.963214 12.726335 9.094279 31 C 4.530912 6.860408 6.611950 11.482053 7.765374 32 H 6.779006 7.973400 7.071309 8.866966 7.150492 33 H 5.740632 7.649346 7.230127 11.270903 8.083607 34 H 2.445984 4.195742 3.181160 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597063 2.932591 37 H 4.820585 2.742198 2.723909 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184053 5.870715 4.631897 2.673261 3.401413 40 H 3.783513 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781190 6.924264 42 H 7.639222 10.054423 9.630716 13.933066 10.621333 43 H 6.510204 8.773476 8.659128 13.614192 9.865133 44 H 3.389477 5.162128 5.012130 9.861822 6.124746 45 H 2.567876 3.954236 3.546385 8.108527 4.479405 46 H 2.769444 4.792788 4.198928 8.597047 5.102471 47 H 2.685322 4.465124 4.391716 9.445819 5.586985 48 H 3.436884 5.698999 5.407386 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073288 9.029014 7.928276 6.721079 27 C 8.705552 9.613111 9.370697 8.156631 7.073599 28 C 10.085669 10.994650 10.729914 9.494992 8.434887 29 C 10.841085 11.849028 11.710622 10.531146 9.390528 30 C 10.317576 11.424330 11.447894 10.363333 9.135163 31 C 8.963796 10.093222 10.176068 9.142629 7.883915 32 H 7.917727 8.355824 8.079546 7.322138 6.826760 33 H 9.088028 10.045286 10.103834 9.211451 8.163335 34 H 5.109457 5.999500 5.842555 4.729576 3.542749 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929112 4.246172 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061008 8.686969 7.420027 6.437886 42 H 11.917869 12.915111 12.748393 11.548530 10.429313 43 H 11.041038 12.199882 12.307102 11.269293 10.008647 44 H 7.079153 8.231553 8.542496 7.773703 6.544851 45 H 5.410650 6.504520 6.799894 6.087538 4.905416 46 H 6.455627 7.444949 7.325046 6.171685 4.940285 47 H 6.781539 7.939876 8.095294 7.133396 5.819723 48 H 7.837387 8.942269 8.944805 7.837666 6.554623 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441420 7.202619 7.212406 33 H 3.159428 3.675135 4.079830 4.074787 3.605332 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308958 8.319969 9.601898 10.029278 9.214231 37 H 8.332922 9.145082 10.510847 11.152263 10.504630 38 H 10.048672 10.634190 12.017443 12.841757 12.370588 39 H 8.152607 8.197136 9.483158 10.611977 10.585471 40 H 5.907127 6.143103 7.482446 8.487870 8.324948 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319677 3.649367 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634922 5.958561 5.406879 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010023 4.969381 0.000000 35 H 2.826928 7.126645 4.785354 3.487392 0.000000 36 H 7.859421 8.783181 8.577346 5.236167 5.210872 37 H 9.129090 8.378749 9.263237 5.637358 6.806616 38 H 11.024126 9.108251 10.881008 7.021753 8.932117 39 H 9.440400 7.369281 9.486306 5.014756 8.081941 40 H 7.132132 6.466955 7.583439 2.759757 5.632370 41 H 3.363346 5.283852 4.234956 3.181685 4.520638 42 H 3.383818 7.982224 4.839169 6.933178 6.051491 43 H 2.132396 7.998782 4.107302 6.554534 4.561647 44 H 2.797584 5.158134 2.682907 3.643481 2.564175 45 H 4.097905 4.599051 3.786459 2.557940 3.027848 46 H 4.243012 7.410252 6.252579 2.657541 3.060027 47 H 4.430191 8.593118 6.840825 3.887160 2.515055 48 H 3.071199 7.888896 5.748347 3.758127 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.708748 2.456378 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744079 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818514 10.104425 7.357871 5.461438 42 H 11.090578 12.234543 13.913009 11.588429 9.506439 43 H 9.720781 11.144198 13.114228 11.544343 9.240905 44 H 6.057806 7.089664 9.035796 8.288346 6.108135 45 H 4.862723 5.513358 7.320660 6.657519 4.598243 46 H 5.800486 6.886163 8.469136 6.398747 4.061197 47 H 5.352217 6.962539 8.868296 7.552918 5.162298 48 H 6.692206 8.111072 9.929691 8.105317 5.719423 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490856 6.388985 6.052365 4.763452 4.409805 47 H 4.893707 6.871958 5.985337 4.911935 4.828101 48 H 3.557457 5.133458 4.547529 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714068067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000007 0.000016 -0.000019 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2918 2766. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3400 3289. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000447 0.000000153 2 9 0.000000332 0.000000928 0.000000516 3 9 -0.000000081 0.000000504 -0.000000005 4 8 -0.000000012 -0.000000026 -0.000000114 5 7 0.000000656 -0.000000055 0.000000337 6 7 0.000000502 -0.000000433 0.000000332 7 7 0.000000786 -0.000000352 0.000000479 8 7 -0.000000215 0.000000047 -0.000000245 9 7 -0.000000500 -0.000001806 -0.000000931 10 6 0.000000653 -0.000000604 0.000000433 11 6 0.000000512 -0.000000047 0.000000672 12 6 0.000000445 0.000000154 0.000000297 13 6 -0.000000063 0.000000210 0.000000137 14 6 -0.000000105 0.000000556 0.000000031 15 6 -0.000000436 0.000000729 -0.000000119 16 6 0.000000091 0.000000286 0.000000039 17 6 -0.000000151 0.000000059 -0.000000117 18 6 -0.000000182 -0.000000133 -0.000000066 19 6 -0.000000417 -0.000001524 -0.000000796 20 6 -0.000000253 -0.000000502 -0.000000376 21 6 -0.000000199 -0.000000678 -0.000000351 22 6 -0.000000291 -0.000001015 -0.000000490 23 6 -0.000000298 -0.000001225 -0.000000640 24 6 -0.000000404 -0.000001000 -0.000000638 25 6 -0.000000398 -0.000000633 -0.000000517 26 6 0.000000037 0.000000562 0.000000243 27 6 0.000000006 0.000000401 0.000000070 28 6 -0.000000109 0.000000651 0.000000195 29 6 0.000000091 0.000000939 0.000000329 30 6 0.000000212 0.000001015 0.000000486 31 6 0.000000175 0.000000832 0.000000357 32 1 0.000000742 -0.000000861 0.000000359 33 1 0.000000735 0.000000240 0.000000687 34 1 -0.000000119 -0.000000116 -0.000000100 35 1 0.000000023 0.000000735 0.000000233 36 1 -0.000000122 0.000000033 -0.000000097 37 1 -0.000000055 -0.000000617 -0.000000212 38 1 -0.000000199 -0.000001184 -0.000000471 39 1 -0.000000532 -0.000001094 -0.000000774 40 1 -0.000000404 -0.000000506 -0.000000508 41 1 -0.000000144 0.000000179 -0.000000074 42 1 0.000000097 0.000001070 0.000000394 43 1 0.000000324 0.000001246 0.000000630 44 1 0.000000450 0.000000374 0.000000473 45 1 0.000000322 0.000000025 0.000000337 46 1 -0.000000492 0.000000474 -0.000000285 47 1 -0.000000506 0.000000844 -0.000000192 48 1 -0.000000401 0.000000868 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000036 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 37 DE= -7.28D-12 DEPred=-2.66D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00266 0.00309 0.00385 0.00794 Eigenvalues --- 0.00965 0.01074 0.01287 0.01412 0.01644 Eigenvalues --- 0.01814 0.01893 0.02035 0.02115 0.02124 Eigenvalues --- 0.02176 0.02187 0.02212 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02258 0.02260 0.02265 Eigenvalues --- 0.02278 0.02296 0.02301 0.02327 0.02419 Eigenvalues --- 0.02487 0.02511 0.02581 0.03244 0.04390 Eigenvalues --- 0.04673 0.04936 0.05164 0.05415 0.05529 Eigenvalues --- 0.05607 0.05985 0.06703 0.06776 0.07080 Eigenvalues --- 0.07367 0.08511 0.08527 0.09539 0.12671 Eigenvalues --- 0.15134 0.15673 0.15780 0.15977 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16031 0.16063 0.16230 0.17157 0.17342 Eigenvalues --- 0.18816 0.19392 0.21015 0.22037 0.22122 Eigenvalues --- 0.22571 0.23021 0.23286 0.23342 0.23697 Eigenvalues --- 0.24129 0.24527 0.24733 0.24897 0.24994 Eigenvalues --- 0.25005 0.25381 0.25731 0.25849 0.26424 Eigenvalues --- 0.27696 0.29138 0.29574 0.30225 0.30440 Eigenvalues --- 0.32441 0.33104 0.33915 0.34555 0.34669 Eigenvalues --- 0.34713 0.34925 0.34958 0.35067 0.35492 Eigenvalues --- 0.35533 0.35569 0.35593 0.35602 0.35692 Eigenvalues --- 0.35783 0.35939 0.36058 0.36248 0.36421 Eigenvalues --- 0.38743 0.40472 0.40543 0.42445 0.42749 Eigenvalues --- 0.43275 0.43628 0.45920 0.46111 0.46673 Eigenvalues --- 0.47090 0.47203 0.47285 0.47679 0.47733 Eigenvalues --- 0.48365 0.48683 0.49710 0.51859 0.52223 Eigenvalues --- 0.52686 0.53143 0.54025 0.55871 0.59971 Eigenvalues --- 0.64588 0.66952 1.30941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.38708927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47556368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.851212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977375 7.926569 6.672188 2 9 0 -1.993569 10.817258 2.821840 3 9 0 2.363523 9.382166 -0.058474 4 8 0 1.085026 8.419782 4.465491 5 7 0 1.126407 11.195076 5.090714 6 7 0 2.138395 10.916513 5.943540 7 7 0 2.709330 12.614123 4.570786 8 7 0 -0.491441 7.381735 6.489789 9 7 0 3.767694 4.254664 11.992285 10 6 0 3.059580 11.790677 5.592807 11 6 0 1.488270 12.206431 4.283111 12 6 0 -0.102278 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350364 8.337805 4.372579 15 6 0 -1.366115 7.115853 3.443470 16 6 0 -1.476988 7.878974 5.802320 17 6 0 -2.193317 7.229869 8.033592 18 6 0 -0.873918 7.013860 7.765437 19 6 0 2.984739 4.723089 11.280302 20 6 0 0.121511 6.431387 8.682721 21 6 0 -0.114424 6.372594 10.060450 22 6 0 0.817931 5.811137 10.914694 23 6 0 2.013826 5.303037 10.398443 24 6 0 2.264773 5.363760 9.025178 25 6 0 1.323254 5.924388 8.178961 26 6 0 0.067494 9.650291 2.727966 27 6 0 1.176728 9.297955 1.963406 28 6 0 1.279844 9.738280 0.655705 29 6 0 0.315425 10.527905 0.056546 30 6 0 -0.796427 10.886770 0.807896 31 6 0 -0.896778 10.445724 2.113914 32 1 0 4.015588 11.841429 6.094841 33 1 0 0.838750 12.610034 3.519921 34 1 0 0.919196 7.979467 5.321639 35 1 0 -2.207799 8.972060 4.139025 36 1 0 -2.743536 7.004382 8.934275 37 1 0 -1.027664 6.783473 10.475229 38 1 0 0.628465 5.771591 11.980924 39 1 0 3.192458 4.969970 8.626582 40 1 0 1.512536 5.966346 7.113636 41 1 0 1.953107 8.681975 2.395784 42 1 0 0.435085 10.851227 -0.970228 43 1 0 -1.586102 11.502929 0.395118 44 1 0 -0.929087 11.081865 4.838020 45 1 0 -0.242560 10.104481 6.144842 46 1 0 -0.482480 6.499395 3.616561 47 1 0 -2.255752 6.510075 3.627330 48 1 0 -1.374970 7.425227 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914177 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798645 0.000000 5 N 5.479529 3.876182 5.597431 2.845149 0.000000 6 N 5.970075 5.179574 6.199118 3.086726 1.352415 7 N 7.663399 5.329615 5.656428 4.499105 2.188530 8 N 2.551466 5.245289 7.418375 2.767774 4.372233 9 N 9.342498 12.663209 13.171323 9.010968 10.137919 10 C 7.248533 5.844666 6.182426 4.066035 2.084225 11 C 6.630754 4.023470 5.252799 3.812424 1.343877 12 C 4.117081 2.997209 5.824927 2.421364 1.448712 13 C 4.044897 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438540 3.848911 15 C 3.698384 3.805327 5.595532 2.958521 5.056297 16 C 1.734964 4.217064 7.166450 2.939983 4.275580 17 C 1.718592 6.330214 9.533032 4.989465 5.950123 18 C 2.540229 6.337082 8.792240 4.087019 5.351450 19 C 8.188028 11.552836 12.274394 7.982236 9.146093 20 C 3.985085 7.619668 9.494324 4.760998 6.050212 21 C 4.700175 8.699638 10.843909 6.077271 7.035216 22 C 6.072747 9.922704 11.642659 6.961938 7.937298 23 C 6.758697 10.191700 11.229813 6.765847 7.979701 24 C 6.291635 9.292767 9.933281 5.614429 7.126018 25 C 4.977400 7.977483 8.994093 4.480357 6.111969 26 C 5.272508 2.370360 3.620481 2.359771 3.015002 27 C 6.427278 3.618835 2.345969 2.653305 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834297 3.614143 2.349607 4.947248 5.142534 30 C 6.921651 2.343918 3.605512 4.796238 4.704772 31 C 5.608288 1.357258 4.059555 3.682649 3.676431 32 H 8.034986 6.918918 6.829391 4.790683 3.126245 33 H 6.814282 3.423944 5.054600 4.302670 2.133599 34 H 4.124324 4.773495 5.744498 0.976916 3.230543 35 H 2.846439 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243088 10.611571 6.052377 6.878324 37 H 4.423930 8.705099 11.367156 6.577074 7.286649 38 H 6.769689 10.780660 12.688332 7.981421 8.782774 39 H 7.115334 9.735536 9.776747 5.801477 7.451366 40 H 4.919009 7.365027 7.989440 3.635214 5.619691 41 H 6.570230 4.507461 2.584973 2.259646 3.776474 42 H 8.865949 4.503254 2.590041 5.990108 6.109925 43 H 7.357147 2.554438 4.505876 5.762696 5.431492 44 H 4.185159 2.295238 6.140514 3.358887 2.074061 45 H 3.535620 3.823143 6.767166 2.724136 2.043197 46 H 4.195019 4.643157 5.469550 2.620237 5.177940 47 H 3.434874 4.389690 6.570522 3.938311 5.960682 48 H 4.593024 3.474044 4.882164 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426928 0.000000 9 N 9.144516 11.228506 7.628648 0.000000 10 C 1.317482 1.358406 5.731763 9.911925 0.000000 11 C 2.200812 1.319075 5.662718 11.307420 2.087384 12 C 2.438696 3.602767 3.364965 10.019698 3.476148 13 C 3.302526 4.417281 2.968435 10.002861 4.296659 14 C 4.614010 5.899771 2.476772 10.046218 5.732267 15 C 5.742556 6.936214 3.180536 10.374230 6.786781 16 C 4.724148 6.439222 1.300447 8.885830 5.993811 17 C 6.059982 8.063322 2.302774 7.749629 7.372335 18 C 5.255858 7.376206 1.381629 6.857403 6.558256 19 C 8.219236 10.361558 6.488547 1.157307 9.072156 20 C 5.629146 7.863272 2.467351 5.383864 6.848490 21 C 6.532330 8.778763 3.729628 4.825811 7.706475 22 C 7.247127 9.492270 4.874527 3.504984 8.312784 23 C 7.167482 9.375356 5.086740 2.591423 8.141082 24 C 6.351813 8.520975 4.254073 3.506079 7.329267 25 C 5.530178 7.726105 2.875810 4.827495 6.642016 26 C 4.028878 4.377166 4.428326 11.341600 4.662740 27 C 4.402953 4.488236 5.190649 11.520691 4.788668 28 C 5.485120 5.063770 6.536612 12.836569 5.635138 29 C 6.175024 5.519188 7.206666 13.918821 6.306755 30 C 5.915142 5.425257 6.682979 13.780660 6.211377 31 C 4.909170 4.872595 5.357295 12.556621 5.437312 32 H 2.098146 2.150840 6.352808 9.612508 1.081002 33 H 3.229708 2.145554 6.158298 12.254463 3.146472 34 H 3.240285 5.024779 1.926592 8.153871 4.379509 35 H 5.091814 6.134264 3.316792 10.937734 6.148444 36 H 6.934155 8.957845 3.345121 7.701201 8.231050 37 H 6.902329 9.100772 4.065609 5.629546 8.100352 38 H 8.074659 10.298563 5.830893 3.486539 9.107566 39 H 6.608414 8.666947 4.894242 3.488627 7.466156 40 H 5.124936 7.217433 2.531489 5.640640 6.215231 41 H 4.196911 4.556786 4.942400 10.723183 4.594482 42 H 7.120794 6.243623 8.279353 14.921384 7.130496 43 H 6.708259 6.092757 7.438248 14.686551 6.977186 44 H 3.264806 3.956931 4.075640 10.947783 4.120872 45 H 2.523661 4.182058 2.755772 9.192121 3.748617 46 H 5.638682 6.963339 3.005668 9.656891 6.667038 47 H 6.640034 7.924743 3.473651 10.551836 7.746006 48 H 6.091831 6.952070 4.187247 11.338784 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799178 2.544831 1.563288 0.000000 15 C 5.896311 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976652 2.526551 1.506891 2.481697 17 C 7.237842 4.808640 4.825711 3.916773 4.665456 18 C 6.683511 4.390952 4.276059 3.673054 4.351099 19 C 10.353768 8.949639 8.925084 8.920535 9.277456 20 C 7.387539 5.362550 5.286354 4.937426 5.489196 21 C 8.365400 6.396216 6.523614 6.143410 6.775219 22 C 9.237263 7.470451 7.588003 7.340629 7.892498 23 C 9.237443 7.659369 7.622364 7.539140 7.942415 24 C 8.361358 6.822363 6.597994 6.600064 6.885394 25 C 7.393845 5.630886 5.346533 5.240359 5.574690 26 C 3.312239 2.515428 1.525467 2.537261 2.998426 27 C 3.733272 3.583270 2.536151 3.621076 3.663087 28 C 4.392413 4.718429 3.805988 4.763872 4.652940 29 C 4.696473 5.075808 4.348174 5.118547 5.093223 30 C 4.363309 4.385911 3.844229 4.417129 4.635797 31 C 3.673412 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861605 3.594205 4.875570 5.920582 34 H 4.389717 2.661073 1.930695 2.485966 3.081557 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161055 5.769759 5.885209 4.952577 5.662036 37 H 8.607015 6.548236 6.812047 6.305745 7.047741 38 H 10.069893 8.328735 8.547228 8.269712 8.869809 39 H 8.610247 7.278840 6.939955 7.076446 7.228419 40 H 6.852088 5.148891 4.634670 4.618810 4.803968 41 H 4.024906 3.829150 2.732845 3.865112 3.816755 42 H 5.526604 6.122713 5.430972 6.168525 6.056242 43 H 5.006312 5.062279 4.689683 5.088592 5.346707 44 H 2.723267 1.089737 2.184722 2.814956 4.226702 45 H 3.298485 1.089316 2.176824 2.736657 4.182306 46 H 6.074405 4.221435 2.782925 2.168994 1.091234 47 H 6.848081 4.711420 3.512070 2.171571 1.091891 48 H 5.883475 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254548 5.763085 10.292235 6.769296 27 C 4.877804 7.244400 6.563978 10.535790 7.381049 28 C 6.127380 8.531599 7.912614 11.871852 8.758440 29 C 6.575979 8.989109 8.555118 12.914868 9.551437 30 C 5.869776 8.217963 7.963217 12.726330 9.094279 31 C 4.530915 6.860417 6.611954 11.482047 7.765374 32 H 6.779013 7.973440 7.071322 8.866929 7.150491 33 H 5.740637 7.649368 7.230132 11.270878 8.083601 34 H 2.445987 4.195750 3.181164 7.097614 3.785462 35 H 2.120252 4.266508 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781192 6.924267 42 H 7.639223 10.054427 9.630718 13.933065 10.621334 43 H 6.510207 8.773485 8.659131 13.614186 9.865132 44 H 3.389482 5.162154 5.012134 9.861799 6.124739 45 H 2.567882 3.954266 3.546390 8.108502 4.479397 46 H 2.769445 4.792777 4.198937 8.597080 5.102489 47 H 2.685319 4.465103 4.391719 9.445848 5.586998 48 H 3.436883 5.698989 5.407391 10.257719 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384502 0.000000 26 C 8.033786 9.073300 9.029012 7.928258 6.721059 27 C 8.705569 9.613126 9.370697 8.156615 7.073581 28 C 10.085686 10.994666 10.729915 9.494978 8.434871 29 C 10.841101 11.849041 11.710621 10.531130 9.390512 30 C 10.317591 11.424341 11.447891 10.363316 9.135146 31 C 8.963810 10.093233 10.176063 9.142611 7.883896 32 H 7.917778 8.355861 8.079518 7.322050 6.826683 33 H 9.088053 10.045302 10.103815 9.211399 8.163287 34 H 5.109475 5.999514 5.842554 4.729556 3.542725 35 H 6.797258 8.065740 8.394293 7.543091 6.170715 36 H 2.929105 4.246168 5.260310 5.270964 4.275006 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267710 9.061024 8.686971 7.420011 6.437868 42 H 11.917885 12.915125 12.748393 11.548515 10.429298 43 H 11.041051 12.199891 12.307098 11.269276 10.008631 44 H 7.079173 8.231562 8.542476 7.773658 6.544808 45 H 5.410673 6.504532 6.799873 6.087486 4.905364 46 H 6.455637 7.444965 7.325076 6.171726 4.940324 47 H 6.781535 7.939881 8.095320 7.133439 5.819764 48 H 7.837393 8.942281 8.944828 7.837696 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621133 6.441408 7.202607 7.212396 33 H 3.159447 3.675164 4.079862 4.074812 3.605346 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308967 8.319974 9.601901 10.029283 9.214239 37 H 8.332953 9.145113 10.510877 11.152291 10.504658 38 H 10.048693 10.634214 12.017467 12.841779 12.370607 39 H 8.152574 8.197105 9.483130 10.611949 10.585442 40 H 5.907089 6.143065 7.482413 8.487839 8.324917 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649360 4.728936 5.435002 5.218834 47 H 4.008402 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194733 3.928171 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435052 5.010014 4.969387 0.000000 35 H 2.826931 7.126643 4.785353 3.487393 0.000000 36 H 7.859432 8.783232 8.577373 5.236176 5.210872 37 H 9.129118 8.378849 9.263294 5.637389 6.806622 38 H 11.024144 9.108321 10.881042 7.021774 8.932120 39 H 9.440369 7.369138 9.486226 5.014722 8.081934 40 H 7.132099 6.466824 7.583360 2.759703 5.632363 41 H 3.363346 5.283843 4.234988 3.181685 4.520639 42 H 3.383818 7.982212 4.839193 6.933179 6.051494 43 H 2.132395 7.998772 4.107308 6.554534 4.561650 44 H 2.797583 5.158134 2.682896 3.643476 2.564171 45 H 4.097905 4.599056 3.786454 2.557934 3.027844 46 H 4.243006 7.410250 6.252591 2.657555 3.060027 47 H 4.430189 8.593117 6.840832 3.887170 2.515055 48 H 3.071194 7.888893 5.748358 3.758139 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818545 10.104451 7.357840 5.461398 42 H 11.090583 12.234572 13.913031 11.588402 9.506409 43 H 9.720791 11.144225 13.114245 11.544314 9.240876 44 H 6.057838 7.089712 9.035821 8.288281 6.108068 45 H 4.862760 5.513414 7.320688 6.657446 4.598161 46 H 5.800471 6.886163 8.469147 6.398798 4.061251 47 H 5.352190 6.962518 8.868291 7.552975 5.162360 48 H 6.692190 8.111070 9.929699 8.105354 5.719460 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388976 6.052358 4.763450 4.409808 47 H 4.893705 6.871954 5.985334 4.911932 4.828101 48 H 3.557459 5.133452 4.547522 4.419067 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711775711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 -0.000017 0.000019 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2603 2513. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000513 0.000000058 2 9 0.000000355 0.000000904 0.000000499 3 9 -0.000000124 0.000000527 -0.000000009 4 8 -0.000000066 -0.000000037 0.000000004 5 7 0.000000342 0.000000056 0.000000390 6 7 0.000000586 -0.000000320 0.000000452 7 7 0.000000694 -0.000000078 0.000000747 8 7 -0.000000235 -0.000000018 0.000000019 9 7 -0.000000543 -0.000001775 -0.000000985 10 6 0.000000754 -0.000000881 0.000000234 11 6 0.000000868 -0.000000236 0.000000430 12 6 0.000000232 -0.000000097 0.000000374 13 6 0.000000160 0.000000612 0.000000131 14 6 -0.000000065 0.000000417 0.000000165 15 6 -0.000000362 0.000000703 -0.000000121 16 6 -0.000000209 0.000000257 -0.000000029 17 6 -0.000000102 0.000000135 -0.000000109 18 6 -0.000000109 -0.000000202 -0.000000360 19 6 -0.000000341 -0.000001591 -0.000000705 20 6 -0.000000237 -0.000000483 -0.000000278 21 6 -0.000000149 -0.000000735 -0.000000404 22 6 -0.000000133 -0.000001042 -0.000000536 23 6 -0.000000519 -0.000001103 -0.000000634 24 6 -0.000000527 -0.000000963 -0.000000719 25 6 -0.000000248 -0.000000709 -0.000000462 26 6 0.000000034 0.000000500 0.000000222 27 6 0.000000037 0.000000420 0.000000001 28 6 -0.000000101 0.000000615 0.000000304 29 6 0.000000099 0.000000953 0.000000274 30 6 0.000000288 0.000001012 0.000000412 31 6 0.000000133 0.000000828 0.000000511 32 1 0.000000686 -0.000000800 0.000000333 33 1 0.000000711 0.000000218 0.000000632 34 1 -0.000000127 -0.000000084 -0.000000150 35 1 -0.000000042 0.000000781 0.000000205 36 1 -0.000000083 0.000000043 -0.000000062 37 1 -0.000000073 -0.000000537 -0.000000194 38 1 -0.000000170 -0.000001144 -0.000000483 39 1 -0.000000535 -0.000001163 -0.000000774 40 1 -0.000000445 -0.000000553 -0.000000485 41 1 -0.000000157 0.000000224 -0.000000082 42 1 0.000000084 0.000001075 0.000000412 43 1 0.000000288 0.000001255 0.000000610 44 1 0.000000485 0.000000355 0.000000492 45 1 0.000000388 0.000000020 0.000000289 46 1 -0.000000552 0.000000480 -0.000000318 47 1 -0.000000538 0.000000804 -0.000000203 48 1 -0.000000398 0.000000845 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000535 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 0.000000051 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 38 DE= 3.05D-11 DEPred=-1.85D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00296 0.00343 0.00382 0.00790 Eigenvalues --- 0.00968 0.01069 0.01295 0.01406 0.01644 Eigenvalues --- 0.01815 0.01892 0.02039 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02258 0.02261 0.02265 Eigenvalues --- 0.02278 0.02296 0.02301 0.02328 0.02411 Eigenvalues --- 0.02488 0.02508 0.02580 0.03245 0.04393 Eigenvalues --- 0.04668 0.04936 0.05163 0.05417 0.05528 Eigenvalues --- 0.05609 0.05990 0.06699 0.06751 0.07084 Eigenvalues --- 0.07321 0.08507 0.08510 0.09537 0.12671 Eigenvalues --- 0.15129 0.15655 0.15777 0.15974 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16030 0.16067 0.16232 0.17132 0.17333 Eigenvalues --- 0.18825 0.19379 0.21048 0.22038 0.22081 Eigenvalues --- 0.22576 0.23024 0.23270 0.23335 0.23701 Eigenvalues --- 0.24125 0.24533 0.24727 0.24876 0.24993 Eigenvalues --- 0.25006 0.25358 0.25756 0.25850 0.26396 Eigenvalues --- 0.27697 0.29133 0.29575 0.30218 0.30441 Eigenvalues --- 0.32427 0.33110 0.33919 0.34555 0.34664 Eigenvalues --- 0.34714 0.34919 0.34959 0.35063 0.35493 Eigenvalues --- 0.35533 0.35569 0.35593 0.35601 0.35694 Eigenvalues --- 0.35787 0.35940 0.36055 0.36250 0.36424 Eigenvalues --- 0.38698 0.40462 0.40534 0.42456 0.42745 Eigenvalues --- 0.43232 0.43610 0.45891 0.46111 0.46686 Eigenvalues --- 0.47083 0.47232 0.47290 0.47667 0.47771 Eigenvalues --- 0.48362 0.48683 0.49734 0.51887 0.52206 Eigenvalues --- 0.52697 0.53169 0.54022 0.55859 0.59954 Eigenvalues --- 0.64522 0.66969 1.30891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.74593960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48542837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.122269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926602 6.672199 2 9 0 -1.993579 10.817239 2.821829 3 9 0 2.363541 9.382186 -0.058462 4 8 0 1.085032 8.419797 4.465500 5 7 0 1.126387 11.195089 5.090717 6 7 0 2.138365 10.916543 5.943559 7 7 0 2.709309 12.614138 4.570789 8 7 0 -0.491440 7.381724 6.489785 9 7 0 3.767685 4.254621 11.992269 10 6 0 3.059551 11.790707 5.592826 11 6 0 1.488255 12.206434 4.283103 12 6 0 -0.102293 10.427910 5.114147 13 6 0 -0.055353 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115841 3.443473 16 6 0 -1.476984 7.878973 5.802319 17 6 0 -2.193304 7.229902 8.033603 18 6 0 -0.873912 7.013867 7.765439 19 6 0 2.984732 4.723055 11.280289 20 6 0 0.121514 6.431385 8.682719 21 6 0 -0.114396 6.372638 10.060454 22 6 0 0.817957 5.811172 10.914695 23 6 0 2.013822 5.303014 10.398434 24 6 0 2.264745 5.363691 9.025163 25 6 0 1.323230 5.924330 8.178949 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176737 9.297967 1.963412 28 6 0 1.279855 9.738290 0.655710 29 6 0 0.315431 10.527905 0.056546 30 6 0 -0.796428 10.886760 0.807890 31 6 0 -0.896781 10.445714 2.113908 32 1 0 4.015552 11.841471 6.094872 33 1 0 0.838744 12.610022 3.519899 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972043 4.139014 36 1 0 -2.743519 7.004432 8.934293 37 1 0 -1.027612 6.783563 10.475239 38 1 0 0.628511 5.771662 11.980930 39 1 0 3.192408 4.969856 8.626559 40 1 0 1.512491 5.966253 7.113619 41 1 0 1.953120 8.681995 2.395794 42 1 0 0.435093 10.851227 -0.970228 43 1 0 -1.586107 11.502911 0.395107 44 1 0 -0.929106 11.081863 4.838012 45 1 0 -0.242578 10.104487 6.144839 46 1 0 -0.482452 6.499390 3.616574 47 1 0 -2.255724 6.510055 3.627330 48 1 0 -1.374942 7.425209 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479494 3.876186 5.597430 2.845146 0.000000 6 N 5.970036 5.179578 6.199130 3.086731 1.352415 7 N 7.663364 5.329621 5.656416 4.499095 2.188530 8 N 2.551466 5.245292 7.418376 2.767776 4.372243 9 N 9.342498 12.663218 13.171320 9.010970 10.137948 10 C 7.248494 5.844671 6.182432 4.066033 2.084225 11 C 6.630722 4.023476 5.252780 3.812411 1.343877 12 C 4.117049 2.997209 5.824926 2.421363 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875193 2.438541 3.848911 15 C 3.698405 3.805330 5.595536 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939983 4.275575 17 C 1.718592 6.330203 9.533031 4.989458 5.950095 18 C 2.540229 6.337079 8.792239 4.087015 5.351444 19 C 8.188027 11.552845 12.274391 7.982238 9.146119 20 C 3.985085 7.619670 9.494322 4.760996 6.050217 21 C 4.700176 8.699627 10.843893 6.077253 7.035188 22 C 6.072748 9.922698 11.642644 6.961923 7.937280 23 C 6.758696 10.191707 11.229810 6.765848 7.979721 24 C 6.291633 9.292786 9.933293 5.614449 7.126074 25 C 4.977398 7.977501 8.994107 4.480379 6.112023 26 C 5.272499 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653307 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142534 30 C 6.921642 2.343918 3.605512 4.796239 4.704774 31 C 5.608276 1.357258 4.059555 3.682649 3.676433 32 H 8.034946 6.918924 6.829403 4.790684 3.126245 33 H 6.814256 3.423949 5.054563 4.302651 2.133599 34 H 4.124316 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277195 6.219659 3.354741 4.118793 36 H 2.454007 7.243074 10.611570 6.052369 6.878289 37 H 4.423933 8.705075 11.367129 6.577043 7.286588 38 H 6.769690 10.780646 12.688308 7.981398 8.782737 39 H 7.115331 9.735566 9.776771 5.801512 7.451453 40 H 4.919005 7.365056 7.989470 3.635262 5.619781 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990110 6.109925 43 H 7.357136 2.554438 4.505876 5.762696 5.431494 44 H 4.185125 2.295239 6.140512 3.358886 2.074062 45 H 3.535582 3.823143 6.767165 2.724135 2.043196 46 H 4.195040 4.643161 5.469559 2.620237 5.177939 47 H 3.434909 4.389691 6.570526 3.938311 5.960682 48 H 4.593043 3.474050 4.882167 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426934 0.000000 9 N 9.144549 11.228537 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911958 0.000000 11 C 2.200812 1.319075 5.662725 11.307447 2.087384 12 C 2.438696 3.602768 3.364976 10.019720 3.476148 13 C 3.302531 4.417276 2.968440 10.002867 4.296659 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742559 6.936210 3.180522 10.374206 6.786781 16 C 4.724143 6.439215 1.300447 8.885829 5.993804 17 C 6.059947 8.063292 2.302774 7.749628 7.372300 18 C 5.255848 7.376197 1.381629 6.857402 6.558244 19 C 8.219265 10.361585 6.488546 1.157307 9.072185 20 C 5.629149 7.863274 2.467350 5.383863 6.848491 21 C 6.532291 8.778727 3.729624 4.825811 7.706433 22 C 7.247102 9.492244 4.874524 3.504984 8.312754 23 C 7.167505 9.375376 5.086739 2.591423 8.141104 24 C 6.351883 8.521036 4.254075 3.506078 7.329337 25 C 5.530244 7.726161 2.875813 4.827494 6.642079 26 C 4.028886 4.377163 4.428328 11.341604 4.662744 27 C 4.402963 4.488227 5.190650 11.520691 4.788673 28 C 5.485131 5.063762 6.536613 12.836569 5.635143 29 C 6.175034 5.519186 7.206667 13.918823 6.306762 30 C 5.915150 5.425259 6.682980 13.780666 6.211385 31 C 4.909177 4.872598 5.357297 12.556628 5.437318 32 H 2.098146 2.150840 6.352816 9.612545 1.081002 33 H 3.229708 2.145554 6.158304 12.254488 3.146472 34 H 3.240297 5.024777 1.926593 8.153874 4.379514 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934111 8.957806 3.345121 7.701199 8.231005 37 H 6.902250 9.100699 4.065603 5.629547 8.100269 38 H 8.074608 10.298513 5.830889 3.486540 9.107509 39 H 6.608523 8.667046 4.894246 3.488626 7.466270 40 H 5.125049 7.217529 2.531495 5.640640 6.215341 41 H 4.196922 4.556772 4.942401 10.723181 4.594484 42 H 7.120805 6.243620 8.279354 14.921385 7.130503 43 H 6.708266 6.092762 7.438250 14.686557 6.977194 44 H 3.264804 3.956936 4.075652 10.947807 4.120872 45 H 2.523655 4.182058 2.755786 9.192148 3.748614 46 H 5.638686 6.963333 3.005650 9.656859 6.667037 47 H 6.640036 7.924740 3.473637 10.551808 7.746006 48 H 6.091836 6.952067 4.187236 11.338759 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237817 4.808618 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351095 19 C 10.353792 8.949660 8.925090 8.920531 9.277434 20 C 7.387543 5.362556 5.286356 4.937423 5.489184 21 C 8.365372 6.396197 6.523600 6.143404 6.775214 22 C 9.237244 7.470441 7.587993 7.340623 7.892489 23 C 9.237461 7.659386 7.622369 7.539137 7.942395 24 C 8.361411 6.822406 6.598015 6.600064 6.885365 25 C 7.393894 5.630929 5.346555 5.240360 5.574664 26 C 3.312230 2.515428 1.525467 2.537261 2.998428 27 C 3.733255 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718428 3.805988 4.763873 4.652945 29 C 4.696463 5.075807 4.348174 5.118548 5.093228 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861607 3.594194 4.875565 5.920572 34 H 4.389713 2.661078 1.930696 2.485962 3.081547 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161023 5.769731 5.885198 4.952578 5.662051 37 H 8.606955 6.548190 6.812019 6.305736 7.047745 38 H 10.069855 8.328711 8.547209 8.269705 8.869804 39 H 8.610331 7.278904 6.939988 7.076448 7.228384 40 H 6.852172 5.148961 4.634711 4.618814 4.803931 41 H 4.024885 3.829149 2.732846 3.865114 3.816757 42 H 5.526593 6.122712 5.430972 6.168526 6.056248 43 H 5.006313 5.062279 4.689683 5.088593 5.346712 44 H 2.723274 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160553 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563976 10.535790 7.381048 28 C 6.127381 8.531597 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869775 8.217956 7.963215 12.726335 9.094279 31 C 4.530913 6.860409 6.611951 11.482052 7.765374 32 H 6.779006 7.973402 7.071309 8.866961 7.150490 33 H 5.740632 7.649348 7.230128 11.270900 8.083606 34 H 2.445984 4.195743 3.181160 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184053 5.870715 4.631897 2.673261 3.401413 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054424 9.630716 13.933066 10.621333 43 H 6.510205 8.773477 8.659129 13.614191 9.865133 44 H 3.389478 5.162131 5.012132 9.861821 6.124747 45 H 2.567877 3.954238 3.546387 8.108526 4.479406 46 H 2.769445 4.792787 4.198929 8.597050 5.102473 47 H 2.685321 4.465122 4.391717 9.445822 5.586986 48 H 3.436884 5.698999 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029014 7.928275 6.721077 27 C 8.705554 9.613112 9.370697 8.156630 7.073598 28 C 10.085671 10.994652 10.729914 9.494991 8.434885 29 C 10.841087 11.849029 11.710622 10.531145 9.390526 30 C 10.317578 11.424331 11.447894 10.363332 9.135162 31 C 8.963798 10.093223 10.176068 9.142628 7.883913 32 H 7.917730 8.355826 8.079541 7.322128 6.826751 33 H 9.088030 10.045288 10.103832 9.211445 8.163330 34 H 5.109459 5.999501 5.842555 4.729575 3.542747 35 H 6.797256 8.065739 8.394294 7.543095 6.170719 36 H 2.929112 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061009 8.686970 7.420026 6.437884 42 H 11.917871 12.915113 12.748394 11.548529 10.429312 43 H 11.041040 12.199883 12.307102 11.269292 10.008646 44 H 7.079157 8.231555 8.542495 7.773700 6.544848 45 H 5.410653 6.504523 6.799894 6.087535 4.905413 46 H 6.455628 7.444950 7.325049 6.171689 4.940289 47 H 6.781538 7.939877 8.095297 7.133400 5.819727 48 H 7.837388 8.942270 8.944807 7.837669 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441419 7.202619 7.212406 33 H 3.159428 3.675133 4.079829 4.074786 3.605331 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036650 4.988412 5.045189 4.093225 36 H 7.308959 8.319969 9.601898 10.029278 9.214231 37 H 8.332926 9.145085 10.510850 11.152266 10.504633 38 H 10.048674 10.634192 12.017445 12.841759 12.370590 39 H 8.152604 8.197133 9.483156 10.611975 10.585469 40 H 5.907123 6.143100 7.482444 8.487867 8.324945 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319676 3.649367 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010021 4.969380 0.000000 35 H 2.826929 7.126645 4.785354 3.487392 0.000000 36 H 7.859422 8.783183 8.577349 5.236167 5.210872 37 H 9.129093 8.378757 9.263243 5.637360 6.806617 38 H 11.024128 9.108255 10.881011 7.021755 8.932117 39 H 9.440397 7.369267 9.486298 5.014753 8.081941 40 H 7.132129 6.466942 7.583431 2.759752 5.632370 41 H 3.363346 5.283851 4.234955 3.181685 4.520639 42 H 3.383818 7.982224 4.839167 6.933178 6.051492 43 H 2.132396 7.998783 4.107302 6.554534 4.561648 44 H 2.797583 5.158134 2.682906 3.643481 2.564175 45 H 4.097905 4.599052 3.786459 2.557940 3.027846 46 H 4.243011 7.410252 6.252578 2.657542 3.060027 47 H 4.430191 8.593117 6.840825 3.887161 2.515055 48 H 3.071199 7.888896 5.748347 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818517 10.104427 7.357869 5.461435 42 H 11.090579 12.234546 13.913011 11.588426 9.506437 43 H 9.720782 11.144201 13.114230 11.544340 9.240903 44 H 6.057810 7.089670 9.035800 8.288341 6.108130 45 H 4.862726 5.513364 7.320664 6.657514 4.598237 46 H 5.800485 6.886163 8.469137 6.398751 4.061202 47 H 5.352215 6.962537 8.868295 7.552923 5.162304 48 H 6.692204 8.111072 9.929692 8.105320 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388984 6.052364 4.763451 4.409806 47 H 4.893708 6.871959 5.985337 4.911934 4.828101 48 H 3.557458 5.133458 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714059831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000000 0.000016 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000435 0.000000139 2 9 0.000000316 0.000000921 0.000000525 3 9 -0.000000109 0.000000514 0.000000015 4 8 -0.000000035 0.000000009 -0.000000100 5 7 0.000000603 -0.000000167 0.000000333 6 7 0.000000481 -0.000000391 0.000000375 7 7 0.000000828 -0.000000450 0.000000532 8 7 -0.000000205 0.000000015 -0.000000270 9 7 -0.000000494 -0.000001801 -0.000000931 10 6 0.000000673 -0.000000520 0.000000361 11 6 0.000000547 0.000000053 0.000000678 12 6 0.000000453 0.000000179 0.000000285 13 6 -0.000000074 0.000000175 0.000000115 14 6 -0.000000117 0.000000567 0.000000009 15 6 -0.000000431 0.000000725 -0.000000118 16 6 0.000000085 0.000000322 0.000000036 17 6 -0.000000169 0.000000047 -0.000000080 18 6 -0.000000159 -0.000000091 -0.000000105 19 6 -0.000000426 -0.000001535 -0.000000790 20 6 -0.000000245 -0.000000519 -0.000000361 21 6 -0.000000189 -0.000000661 -0.000000345 22 6 -0.000000286 -0.000001020 -0.000000484 23 6 -0.000000297 -0.000001219 -0.000000647 24 6 -0.000000394 -0.000001004 -0.000000619 25 6 -0.000000440 -0.000000636 -0.000000524 26 6 0.000000059 0.000000541 0.000000223 27 6 -0.000000029 0.000000409 0.000000091 28 6 -0.000000081 0.000000650 0.000000159 29 6 0.000000110 0.000000914 0.000000339 30 6 0.000000202 0.000001018 0.000000483 31 6 0.000000187 0.000000840 0.000000376 32 1 0.000000720 -0.000000877 0.000000353 33 1 0.000000707 0.000000250 0.000000670 34 1 -0.000000104 -0.000000133 -0.000000090 35 1 0.000000029 0.000000731 0.000000233 36 1 -0.000000123 0.000000025 -0.000000095 37 1 -0.000000058 -0.000000614 -0.000000218 38 1 -0.000000194 -0.000001188 -0.000000474 39 1 -0.000000531 -0.000001093 -0.000000771 40 1 -0.000000404 -0.000000497 -0.000000516 41 1 -0.000000142 0.000000178 -0.000000066 42 1 0.000000100 0.000001073 0.000000390 43 1 0.000000318 0.000001251 0.000000627 44 1 0.000000465 0.000000385 0.000000490 45 1 0.000000345 0.000000002 0.000000337 46 1 -0.000000492 0.000000472 -0.000000286 47 1 -0.000000503 0.000000847 -0.000000190 48 1 -0.000000399 0.000000871 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= -4.82D-11 DEPred=-2.12D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00269 0.00308 0.00384 0.00793 Eigenvalues --- 0.00968 0.01077 0.01290 0.01419 0.01645 Eigenvalues --- 0.01814 0.01893 0.02038 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02261 0.02266 Eigenvalues --- 0.02278 0.02296 0.02301 0.02329 0.02424 Eigenvalues --- 0.02489 0.02508 0.02591 0.03247 0.04391 Eigenvalues --- 0.04676 0.04936 0.05163 0.05423 0.05528 Eigenvalues --- 0.05609 0.05985 0.06704 0.06771 0.07086 Eigenvalues --- 0.07374 0.08510 0.08520 0.09544 0.12674 Eigenvalues --- 0.15188 0.15660 0.15786 0.15977 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16028 0.16066 0.16236 0.17184 0.17337 Eigenvalues --- 0.18822 0.19388 0.21011 0.22037 0.22103 Eigenvalues --- 0.22546 0.23022 0.23290 0.23355 0.23702 Eigenvalues --- 0.24131 0.24523 0.24752 0.24912 0.24992 Eigenvalues --- 0.25006 0.25391 0.25746 0.25856 0.26419 Eigenvalues --- 0.27701 0.29162 0.29582 0.30232 0.30442 Eigenvalues --- 0.32456 0.33107 0.33923 0.34557 0.34665 Eigenvalues --- 0.34714 0.34923 0.34960 0.35064 0.35492 Eigenvalues --- 0.35534 0.35569 0.35595 0.35603 0.35694 Eigenvalues --- 0.35786 0.35940 0.36054 0.36254 0.36420 Eigenvalues --- 0.38764 0.40497 0.40535 0.42449 0.42749 Eigenvalues --- 0.43260 0.43638 0.45920 0.46112 0.46681 Eigenvalues --- 0.47075 0.47223 0.47286 0.47670 0.47766 Eigenvalues --- 0.48368 0.48681 0.49777 0.51899 0.52206 Eigenvalues --- 0.52697 0.53155 0.54020 0.55875 0.59967 Eigenvalues --- 0.64578 0.66984 1.30886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.18912078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44811870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03498 0.00000 0.00000 -0.00000 -0.00000 0.03497 D14 -1.56403 0.00000 0.00000 0.00001 0.00001 -1.56402 D15 2.57670 0.00000 0.00000 0.00001 0.00001 2.57671 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54648 0.00000 0.00000 0.00001 0.00001 1.54650 D18 -0.59597 0.00000 0.00000 0.00001 0.00001 -0.59596 D19 -2.63600 0.00000 0.00000 0.00001 0.00001 -2.63599 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 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-0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.598321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977376 7.926566 6.672188 2 9 0 -1.993570 10.817258 2.821840 3 9 0 2.363523 9.382166 -0.058473 4 8 0 1.085026 8.419782 4.465492 5 7 0 1.126408 11.195075 5.090715 6 7 0 2.138393 10.916513 5.943543 7 7 0 2.709333 12.614119 4.570785 8 7 0 -0.491442 7.381735 6.489789 9 7 0 3.767695 4.254666 11.992285 10 6 0 3.059580 11.790675 5.592809 11 6 0 1.488273 12.206428 4.283110 12 6 0 -0.102278 10.427905 5.114149 13 6 0 -0.055354 9.191506 4.177612 14 6 0 -1.350365 8.337806 4.372579 15 6 0 -1.366116 7.115854 3.443470 16 6 0 -1.476988 7.878973 5.802320 17 6 0 -2.193317 7.229867 8.033591 18 6 0 -0.873918 7.013859 7.765437 19 6 0 2.984740 4.723090 11.280302 20 6 0 0.121511 6.431387 8.682720 21 6 0 -0.114424 6.372594 10.060450 22 6 0 0.817931 5.811137 10.914694 23 6 0 2.013826 5.303038 10.398443 24 6 0 2.264774 5.363762 9.025178 25 6 0 1.323255 5.924389 8.178961 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176727 9.297956 1.963406 28 6 0 1.279844 9.738280 0.655705 29 6 0 0.315425 10.527906 0.056547 30 6 0 -0.796427 10.886771 0.807896 31 6 0 -0.896778 10.445724 2.113914 32 1 0 4.015588 11.841427 6.094844 33 1 0 0.838755 12.610029 3.519917 34 1 0 0.919195 7.979467 5.321639 35 1 0 -2.207799 8.972061 4.139026 36 1 0 -2.743537 7.004379 8.934274 37 1 0 -1.027664 6.783472 10.475228 38 1 0 0.628465 5.771591 11.980923 39 1 0 3.192460 4.969973 8.626582 40 1 0 1.512537 5.966348 7.113636 41 1 0 1.953106 8.681976 2.395784 42 1 0 0.435086 10.851228 -0.970228 43 1 0 -1.586102 11.502930 0.395118 44 1 0 -0.929087 11.081866 4.838019 45 1 0 -0.242562 10.104482 6.144842 46 1 0 -0.482481 6.499396 3.616561 47 1 0 -2.255753 6.510075 3.627330 48 1 0 -1.374972 7.425228 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914179 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798645 0.000000 5 N 5.479530 3.876184 5.597431 2.845148 0.000000 6 N 5.970075 5.179575 6.199121 3.086727 1.352415 7 N 7.663400 5.329617 5.656424 4.499102 2.188530 8 N 2.551466 5.245289 7.418375 2.767774 4.372232 9 N 9.342498 12.663209 13.171322 9.010967 10.137917 10 C 7.248533 5.844667 6.182427 4.066034 2.084225 11 C 6.630756 4.023472 5.252795 3.812421 1.343877 12 C 4.117083 2.997209 5.824926 2.421364 1.448712 13 C 4.044898 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438540 3.848910 15 C 3.698383 3.805327 5.595532 2.958522 5.056297 16 C 1.734964 4.217064 7.166450 2.939983 4.275580 17 C 1.718592 6.330215 9.533031 4.989465 5.950124 18 C 2.540229 6.337082 8.792240 4.087019 5.351450 19 C 8.188028 11.552836 12.274393 7.982235 9.146091 20 C 3.985085 7.619669 9.494324 4.760997 6.050211 21 C 4.700175 8.699638 10.843908 6.077270 7.035216 22 C 6.072747 9.922704 11.642658 6.961937 7.937296 23 C 6.758697 10.191701 11.229812 6.765846 7.979699 24 C 6.291635 9.292767 9.933280 5.614428 7.126015 25 C 4.977400 7.977483 8.994092 4.480356 6.111967 26 C 5.272509 2.370360 3.620481 2.359771 3.015002 27 C 6.427278 3.618835 2.345969 2.653305 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834297 3.614143 2.349607 4.947248 5.142534 30 C 6.921652 2.343918 3.605512 4.796239 4.704772 31 C 5.608289 1.357258 4.059555 3.682649 3.676432 32 H 8.034986 6.918920 6.829392 4.790682 3.126245 33 H 6.814286 3.423946 5.054591 4.302665 2.133599 34 H 4.124324 4.773495 5.744498 0.976916 3.230542 35 H 2.846439 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243090 10.611571 6.052377 6.878325 37 H 4.423930 8.705100 11.367156 6.577074 7.286649 38 H 6.769689 10.780660 12.688331 7.981421 8.782773 39 H 7.115333 9.735536 9.776746 5.801477 7.451364 40 H 4.919009 7.365027 7.989439 3.635213 5.619688 41 H 6.570231 4.507461 2.584973 2.259646 3.776474 42 H 8.865950 4.503254 2.590041 5.990108 6.109925 43 H 7.357148 2.554438 4.505876 5.762696 5.431493 44 H 4.185162 2.295238 6.140513 3.358887 2.074061 45 H 3.535622 3.823143 6.767166 2.724136 2.043197 46 H 4.195018 4.643157 5.469550 2.620237 5.177940 47 H 3.434872 4.389690 6.570522 3.938311 5.960682 48 H 4.593023 3.474043 4.882165 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426926 0.000000 9 N 9.144513 11.228501 7.628648 0.000000 10 C 1.317482 1.358406 5.731761 9.911920 0.000000 11 C 2.200812 1.319075 5.662717 11.307416 2.087384 12 C 2.438696 3.602767 3.364965 10.019697 3.476148 13 C 3.302527 4.417279 2.968435 10.002860 4.296659 14 C 4.614010 5.899770 2.476772 10.046218 5.732267 15 C 5.742557 6.936212 3.180536 10.374230 6.786781 16 C 4.724148 6.439221 1.300447 8.885830 5.993810 17 C 6.059981 8.063323 2.302774 7.749629 7.372335 18 C 5.255856 7.376205 1.381629 6.857403 6.558254 19 C 8.219233 10.361554 6.488547 1.157307 9.072151 20 C 5.629144 7.863270 2.467351 5.383864 6.848487 21 C 6.532328 8.778762 3.729628 4.825811 7.706473 22 C 7.247125 9.492267 4.874527 3.504984 8.312780 23 C 7.167479 9.375352 5.086740 2.591423 8.141078 24 C 6.351810 8.520969 4.254073 3.506079 7.329262 25 C 5.530176 7.726100 2.875810 4.827495 6.642011 26 C 4.028880 4.377164 4.428326 11.341599 4.662741 27 C 4.402956 4.488233 5.190648 11.520690 4.788669 28 C 5.485123 5.063767 6.536612 12.836568 5.635138 29 C 6.175027 5.519187 7.206666 13.918820 6.306756 30 C 5.915144 5.425257 6.682979 13.780660 6.211379 31 C 4.909172 4.872596 5.357295 12.556621 5.437313 32 H 2.098146 2.150840 6.352806 9.612502 1.081002 33 H 3.229708 2.145554 6.158297 12.254460 3.146472 34 H 3.240285 5.024776 1.926591 8.153871 4.379507 35 H 5.091813 6.134264 3.316792 10.937734 6.148444 36 H 6.934155 8.957846 3.345121 7.701201 8.231050 37 H 6.902327 9.100772 4.065609 5.629546 8.100350 38 H 8.074656 10.298561 5.830893 3.486539 9.107563 39 H 6.608411 8.666940 4.894242 3.488627 7.466151 40 H 5.124934 7.217428 2.531489 5.640640 6.215227 41 H 4.196914 4.556781 4.942400 10.723182 4.594482 42 H 7.120797 6.243621 8.279353 14.921383 7.130497 43 H 6.708261 6.092758 7.438249 14.686550 6.977188 44 H 3.264806 3.956932 4.075641 10.947783 4.120872 45 H 2.523660 4.182059 2.755772 9.192122 3.748617 46 H 5.638683 6.963336 3.005669 9.656892 6.667037 47 H 6.640034 7.924742 3.473652 10.551837 7.746006 48 H 6.091833 6.952069 4.187248 11.338785 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896310 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481697 17 C 7.237843 4.808642 4.825712 3.916773 4.665455 18 C 6.683511 4.390953 4.276059 3.673054 4.351099 19 C 10.353765 8.949639 8.925084 8.920535 9.277457 20 C 7.387537 5.362550 5.286354 4.937426 5.489196 21 C 8.365400 6.396217 6.523614 6.143410 6.775219 22 C 9.237262 7.470452 7.588003 7.340629 7.892499 23 C 9.237440 7.659368 7.622364 7.539140 7.942416 24 C 8.361354 6.822363 6.597993 6.600064 6.885395 25 C 7.393842 5.630886 5.346533 5.240359 5.574691 26 C 3.312237 2.515428 1.525467 2.537261 2.998425 27 C 3.733268 3.583270 2.536151 3.621076 3.663087 28 C 4.392409 4.718429 3.805988 4.763872 4.652940 29 C 4.696471 5.075807 4.348174 5.118547 5.093223 30 C 4.363308 4.385911 3.844229 4.417130 4.635796 31 C 3.673412 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861605 3.594203 4.875569 5.920579 34 H 4.389714 2.661073 1.930695 2.485966 3.081557 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161057 5.769760 5.885209 4.952577 5.662036 37 H 8.607016 6.548237 6.812048 6.305745 7.047741 38 H 10.069892 8.328736 8.547228 8.269712 8.869809 39 H 8.610242 7.278839 6.939954 7.076446 7.228420 40 H 6.852084 5.148890 4.634670 4.618810 4.803969 41 H 4.024901 3.829149 2.732845 3.865112 3.816755 42 H 5.526601 6.122712 5.430972 6.168526 6.056243 43 H 5.006313 5.062279 4.689683 5.088593 5.346707 44 H 2.723268 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176825 2.736656 4.182306 46 H 6.074403 4.221435 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512070 2.171571 1.091891 48 H 5.883474 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877804 7.244400 6.563978 10.535789 7.381049 28 C 6.127380 8.531599 7.912614 11.871852 8.758439 29 C 6.575979 8.989109 8.555118 12.914868 9.551437 30 C 5.869777 8.217963 7.963217 12.726330 9.094279 31 C 4.530915 6.860418 6.611954 11.482046 7.765374 32 H 6.779011 7.973439 7.071319 8.866923 7.150487 33 H 5.740637 7.649370 7.230132 11.270875 8.083600 34 H 2.445986 4.195750 3.181164 7.097614 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054428 9.630718 13.933065 10.621334 43 H 6.510207 8.773485 8.659132 13.614185 9.865133 44 H 3.389483 5.162157 5.012136 9.861799 6.124740 45 H 2.567882 3.954268 3.546391 8.108502 4.479398 46 H 2.769444 4.792776 4.198937 8.597081 5.102490 47 H 2.685319 4.465102 4.391719 9.445849 5.586998 48 H 3.436883 5.698988 5.407391 10.257720 6.537343 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384502 0.000000 26 C 8.033786 9.073300 9.029011 7.928257 6.721059 27 C 8.705569 9.613125 9.370696 8.156614 7.073580 28 C 10.085686 10.994665 10.729914 9.494977 8.434870 29 C 10.841101 11.849041 11.710620 10.531130 9.390511 30 C 10.317591 11.424341 11.447890 10.363315 9.135146 31 C 8.963811 10.093233 10.176063 9.142610 7.883896 32 H 7.917775 8.355857 8.079513 7.322045 6.826678 33 H 9.088054 10.045301 10.103812 9.211396 8.163284 34 H 5.109475 5.999514 5.842553 4.729555 3.542724 35 H 6.797257 8.065740 8.394293 7.543090 6.170715 36 H 2.929106 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267710 9.061024 8.686971 7.420010 6.437867 42 H 11.917885 12.915125 12.748393 11.548515 10.429297 43 H 11.041052 12.199891 12.307098 11.269275 10.008630 44 H 7.079175 8.231563 8.542477 7.773659 6.544808 45 H 5.410674 6.504532 6.799873 6.087487 4.905364 46 H 6.455637 7.444966 7.325077 6.171727 4.940325 47 H 6.781535 7.939881 8.095321 7.133440 5.819765 48 H 7.837394 8.942281 8.944829 7.837697 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621134 6.441410 7.202609 7.212398 33 H 3.159443 3.675157 4.079854 4.074807 3.605343 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308968 8.319974 9.601902 10.029284 9.214240 37 H 8.332953 9.145113 10.510877 11.152291 10.504659 38 H 10.048693 10.634213 12.017466 12.841779 12.370607 39 H 8.152574 8.197104 9.483129 10.611948 10.585441 40 H 5.907088 6.143065 7.482412 8.487838 8.324916 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319671 3.649360 4.728935 5.435002 5.218833 47 H 4.008402 4.724705 5.634919 5.958558 5.406876 48 H 2.672287 3.194734 3.928172 4.238160 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110167 4.160921 0.000000 34 H 4.435052 5.010012 4.969384 0.000000 35 H 2.826931 7.126642 4.785353 3.487393 0.000000 36 H 7.859433 8.783231 8.577377 5.236176 5.210872 37 H 9.129118 8.378846 9.263296 5.637388 6.806622 38 H 11.024145 9.108317 10.881042 7.021774 8.932119 39 H 9.440368 7.369132 9.486222 5.014721 8.081934 40 H 7.132098 6.466819 7.583356 2.759702 5.632363 41 H 3.363346 5.283844 4.234980 3.181685 4.520639 42 H 3.383818 7.982214 4.839187 6.933179 6.051495 43 H 2.132395 7.998774 4.107307 6.554534 4.561650 44 H 2.797583 5.158134 2.682898 3.643476 2.564172 45 H 4.097905 4.599056 3.786455 2.557935 3.027843 46 H 4.243005 7.410250 6.252587 2.657555 3.060027 47 H 4.430189 8.593116 6.840830 3.887170 2.515056 48 H 3.071193 7.888893 5.748355 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818545 10.104450 7.357839 5.461397 42 H 11.090584 12.234572 13.913031 11.588400 9.506409 43 H 9.720792 11.144225 13.114246 11.544313 9.240875 44 H 6.057841 7.089714 9.035822 8.288281 6.108068 45 H 4.862761 5.513415 7.320689 6.657446 4.598161 46 H 5.800470 6.886163 8.469148 6.398799 4.061252 47 H 5.352189 6.962518 8.868291 7.552976 5.162361 48 H 6.692190 8.111070 9.929700 8.105355 5.719461 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388975 6.052357 4.763450 4.409809 47 H 4.893705 6.871955 5.985334 4.911933 4.828101 48 H 3.557460 5.133452 4.547522 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712344097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000016 0.000018 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3602 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3297 3025. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000521 0.000000039 2 9 0.000000362 0.000000900 0.000000502 3 9 -0.000000124 0.000000526 -0.000000009 4 8 -0.000000084 -0.000000029 0.000000026 5 7 0.000000351 0.000000177 0.000000427 6 7 0.000000607 -0.000000412 0.000000388 7 7 0.000000600 -0.000000006 0.000000752 8 7 -0.000000225 0.000000001 0.000000010 9 7 -0.000000534 -0.000001782 -0.000000975 10 6 0.000000750 -0.000000901 0.000000289 11 6 0.000000897 -0.000000323 0.000000331 12 6 0.000000222 -0.000000087 0.000000387 13 6 0.000000175 0.000000612 0.000000121 14 6 -0.000000064 0.000000424 0.000000182 15 6 -0.000000355 0.000000695 -0.000000133 16 6 -0.000000255 0.000000274 -0.000000058 17 6 -0.000000086 0.000000141 -0.000000108 18 6 -0.000000124 -0.000000243 -0.000000314 19 6 -0.000000353 -0.000001583 -0.000000716 20 6 -0.000000233 -0.000000484 -0.000000292 21 6 -0.000000147 -0.000000733 -0.000000391 22 6 -0.000000134 -0.000001043 -0.000000530 23 6 -0.000000515 -0.000001103 -0.000000645 24 6 -0.000000522 -0.000000970 -0.000000712 25 6 -0.000000251 -0.000000711 -0.000000457 26 6 0.000000030 0.000000498 0.000000213 27 6 0.000000015 0.000000426 0.000000018 28 6 -0.000000079 0.000000607 0.000000298 29 6 0.000000091 0.000000955 0.000000273 30 6 0.000000269 0.000001015 0.000000428 31 6 0.000000153 0.000000815 0.000000515 32 1 0.000000709 -0.000000798 0.000000349 33 1 0.000000731 0.000000210 0.000000663 34 1 -0.000000125 -0.000000073 -0.000000167 35 1 -0.000000036 0.000000774 0.000000206 36 1 -0.000000080 0.000000045 -0.000000061 37 1 -0.000000074 -0.000000534 -0.000000198 38 1 -0.000000168 -0.000001145 -0.000000488 39 1 -0.000000540 -0.000001158 -0.000000770 40 1 -0.000000446 -0.000000550 -0.000000486 41 1 -0.000000159 0.000000225 -0.000000085 42 1 0.000000086 0.000001076 0.000000405 43 1 0.000000292 0.000001254 0.000000608 44 1 0.000000488 0.000000354 0.000000495 45 1 0.000000388 0.000000013 0.000000282 46 1 -0.000000554 0.000000481 -0.000000320 47 1 -0.000000538 0.000000805 -0.000000202 48 1 -0.000000398 0.000000846 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000053 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= 3.09D-11 DEPred=-1.60D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00296 0.00343 0.00382 0.00791 Eigenvalues --- 0.00971 0.01072 0.01296 0.01416 0.01645 Eigenvalues --- 0.01815 0.01893 0.02040 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02262 0.02266 Eigenvalues --- 0.02278 0.02295 0.02301 0.02328 0.02413 Eigenvalues --- 0.02490 0.02507 0.02594 0.03248 0.04393 Eigenvalues --- 0.04669 0.04936 0.05164 0.05422 0.05526 Eigenvalues --- 0.05609 0.05989 0.06700 0.06749 0.07087 Eigenvalues --- 0.07324 0.08503 0.08510 0.09540 0.12672 Eigenvalues --- 0.15156 0.15645 0.15781 0.15975 0.15989 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16028 0.16069 0.16234 0.17153 0.17328 Eigenvalues --- 0.18826 0.19376 0.21046 0.22038 0.22069 Eigenvalues --- 0.22565 0.23026 0.23268 0.23344 0.23701 Eigenvalues --- 0.24127 0.24533 0.24749 0.24888 0.24991 Eigenvalues --- 0.25006 0.25364 0.25757 0.25860 0.26392 Eigenvalues --- 0.27703 0.29153 0.29580 0.30225 0.30473 Eigenvalues --- 0.32435 0.33110 0.33928 0.34557 0.34661 Eigenvalues --- 0.34715 0.34919 0.34960 0.35062 0.35493 Eigenvalues --- 0.35533 0.35569 0.35595 0.35602 0.35694 Eigenvalues --- 0.35789 0.35940 0.36052 0.36252 0.36417 Eigenvalues --- 0.38712 0.40488 0.40539 0.42460 0.42744 Eigenvalues --- 0.43215 0.43617 0.45880 0.46112 0.46695 Eigenvalues --- 0.47077 0.47239 0.47285 0.47668 0.47794 Eigenvalues --- 0.48358 0.48680 0.49785 0.51899 0.52203 Eigenvalues --- 0.52704 0.53179 0.54018 0.55857 0.59952 Eigenvalues --- 0.64488 0.66973 1.30849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.44629088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48489111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 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0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.196778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926603 6.672200 2 9 0 -1.993579 10.817239 2.821829 3 9 0 2.363541 9.382186 -0.058462 4 8 0 1.085032 8.419797 4.465500 5 7 0 1.126387 11.195090 5.090717 6 7 0 2.138366 10.916543 5.943558 7 7 0 2.709309 12.614139 4.570789 8 7 0 -0.491440 7.381724 6.489785 9 7 0 3.767685 4.254620 11.992269 10 6 0 3.059551 11.790707 5.592825 11 6 0 1.488255 12.206434 4.283103 12 6 0 -0.102293 10.427910 5.114147 13 6 0 -0.055353 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115840 3.443474 16 6 0 -1.476984 7.878974 5.802319 17 6 0 -2.193304 7.229903 8.033603 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984732 4.723054 11.280289 20 6 0 0.121514 6.431385 8.682719 21 6 0 -0.114396 6.372638 10.060454 22 6 0 0.817956 5.811171 10.914695 23 6 0 2.013822 5.303014 10.398435 24 6 0 2.264745 5.363691 9.025163 25 6 0 1.323230 5.924330 8.178949 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176737 9.297967 1.963412 28 6 0 1.279855 9.738290 0.655710 29 6 0 0.315431 10.527905 0.056546 30 6 0 -0.796428 10.886760 0.807890 31 6 0 -0.896781 10.445714 2.113908 32 1 0 4.015552 11.841472 6.094871 33 1 0 0.838744 12.610022 3.519899 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972043 4.139014 36 1 0 -2.743519 7.004433 8.934293 37 1 0 -1.027613 6.783562 10.475239 38 1 0 0.628510 5.771661 11.980930 39 1 0 3.192408 4.969857 8.626559 40 1 0 1.512492 5.966254 7.113619 41 1 0 1.953120 8.681995 2.395794 42 1 0 0.435093 10.851227 -0.970228 43 1 0 -1.586108 11.502910 0.395107 44 1 0 -0.929106 11.081863 4.838012 45 1 0 -0.242577 10.104488 6.144839 46 1 0 -0.482452 6.499390 3.616574 47 1 0 -2.255724 6.510055 3.627330 48 1 0 -1.374941 7.425208 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479494 3.876185 5.597429 2.845146 0.000000 6 N 5.970036 5.179577 6.199130 3.086731 1.352415 7 N 7.663363 5.329621 5.656417 4.499096 2.188530 8 N 2.551466 5.245292 7.418376 2.767776 4.372243 9 N 9.342498 12.663219 13.171320 9.010970 10.137948 10 C 7.248494 5.844671 6.182432 4.066033 2.084225 11 C 6.630722 4.023475 5.252780 3.812411 1.343877 12 C 4.117048 2.997209 5.824926 2.421363 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994358 5.875193 2.438541 3.848911 15 C 3.698405 3.805330 5.595537 2.958521 5.056296 16 C 1.734963 4.217060 7.166452 2.939983 4.275575 17 C 1.718592 6.330202 9.533031 4.989458 5.950095 18 C 2.540229 6.337079 8.792239 4.087016 5.351444 19 C 8.188027 11.552845 12.274391 7.982238 9.146119 20 C 3.985085 7.619670 9.494323 4.760996 6.050217 21 C 4.700176 8.699627 10.843894 6.077253 7.035189 22 C 6.072748 9.922698 11.642644 6.961923 7.937281 23 C 6.758696 10.191707 11.229810 6.765848 7.979722 24 C 6.291633 9.292785 9.933293 5.614448 7.126074 25 C 4.977398 7.977501 8.994107 4.480379 6.112023 26 C 5.272499 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653307 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142534 30 C 6.921642 2.343918 3.605512 4.796239 4.704773 31 C 5.608276 1.357258 4.059555 3.682649 3.676433 32 H 8.034946 6.918924 6.829403 4.790684 3.126245 33 H 6.814256 3.423949 5.054563 4.302651 2.133598 34 H 4.124316 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277195 6.219659 3.354741 4.118793 36 H 2.454007 7.243074 10.611570 6.052369 6.878289 37 H 4.423933 8.705076 11.367130 6.577044 7.286589 38 H 6.769690 10.780647 12.688309 7.981399 8.782739 39 H 7.115331 9.735565 9.776771 5.801511 7.451453 40 H 4.919005 7.365056 7.989469 3.635262 5.619780 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990110 6.109925 43 H 7.357136 2.554438 4.505876 5.762696 5.431494 44 H 4.185124 2.295239 6.140512 3.358886 2.074062 45 H 3.535582 3.823143 6.767165 2.724135 2.043196 46 H 4.195040 4.643161 5.469559 2.620237 5.177939 47 H 3.434909 4.389691 6.570526 3.938311 5.960682 48 H 4.593044 3.474050 4.882167 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426935 0.000000 9 N 9.144550 11.228538 7.628647 0.000000 10 C 1.317482 1.358406 5.731771 9.911960 0.000000 11 C 2.200812 1.319075 5.662725 11.307448 2.087384 12 C 2.438696 3.602768 3.364976 10.019721 3.476148 13 C 3.302530 4.417277 2.968440 10.002868 4.296660 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936210 3.180522 10.374206 6.786781 16 C 4.724143 6.439215 1.300447 8.885830 5.993804 17 C 6.059947 8.063292 2.302774 7.749628 7.372300 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219266 10.361586 6.488546 1.157307 9.072186 20 C 5.629150 7.863274 2.467350 5.383864 6.848491 21 C 6.532292 8.778728 3.729625 4.825811 7.706434 22 C 7.247103 9.492245 4.874524 3.504984 8.312755 23 C 7.167506 9.375377 5.086739 2.591423 8.141105 24 C 6.351883 8.521037 4.254075 3.506079 7.329338 25 C 5.530244 7.726161 2.875813 4.827494 6.642080 26 C 4.028886 4.377163 4.428328 11.341604 4.662744 27 C 4.402963 4.488228 5.190650 11.520692 4.788673 28 C 5.485131 5.063762 6.536613 12.836569 5.635143 29 C 6.175034 5.519186 7.206667 13.918823 6.306762 30 C 5.915149 5.425259 6.682980 13.780666 6.211385 31 C 4.909176 4.872598 5.357297 12.556628 5.437318 32 H 2.098146 2.150840 6.352816 9.612547 1.081002 33 H 3.229708 2.145554 6.158304 12.254489 3.146472 34 H 3.240297 5.024778 1.926593 8.153874 4.379515 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934111 8.957806 3.345121 7.701199 8.231005 37 H 6.902252 9.100700 4.065603 5.629547 8.100270 38 H 8.074610 10.298515 5.830889 3.486540 9.107511 39 H 6.608522 8.667046 4.894246 3.488626 7.466270 40 H 5.125048 7.217529 2.531495 5.640640 6.215341 41 H 4.196921 4.556773 4.942402 10.723182 4.594485 42 H 7.120804 6.243620 8.279354 14.921385 7.130503 43 H 6.708266 6.092762 7.438250 14.686557 6.977194 44 H 3.264804 3.956936 4.075652 10.947808 4.120872 45 H 2.523655 4.182058 2.755787 9.192148 3.748614 46 H 5.638686 6.963333 3.005650 9.656859 6.667037 47 H 6.640036 7.924740 3.473637 10.551808 7.746006 48 H 6.091835 6.952067 4.187235 11.338759 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237817 4.808617 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351095 19 C 10.353793 8.949660 8.925090 8.920531 9.277433 20 C 7.387543 5.362556 5.286356 4.937423 5.489184 21 C 8.365373 6.396197 6.523600 6.143404 6.775214 22 C 9.237246 7.470442 7.587993 7.340623 7.892489 23 C 9.237462 7.659386 7.622369 7.539137 7.942395 24 C 8.361411 6.822406 6.598014 6.600064 6.885365 25 C 7.393895 5.630929 5.346555 5.240360 5.574664 26 C 3.312230 2.515428 1.525467 2.537261 2.998428 27 C 3.733255 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718428 3.805988 4.763873 4.652945 29 C 4.696462 5.075807 4.348174 5.118548 5.093228 30 C 4.363304 4.385911 3.844229 4.417130 4.635801 31 C 3.673409 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594194 4.875565 5.920572 34 H 4.389713 2.661079 1.930696 2.485962 3.081546 35 H 4.913537 2.739266 2.163948 1.091797 2.153539 36 H 8.161023 5.769730 5.885198 4.952578 5.662051 37 H 8.606956 6.548191 6.812019 6.305737 7.047745 38 H 10.069856 8.328712 8.547210 8.269705 8.869803 39 H 8.610331 7.278904 6.939988 7.076448 7.228384 40 H 6.852171 5.148960 4.634711 4.618814 4.803931 41 H 4.024885 3.829149 2.732846 3.865114 3.816757 42 H 5.526593 6.122712 5.430972 6.168526 6.056248 43 H 5.006312 5.062278 4.689683 5.088593 5.346712 44 H 2.723274 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160553 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563976 10.535790 7.381048 28 C 6.127381 8.531597 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869775 8.217956 7.963215 12.726335 9.094279 31 C 4.530912 6.860408 6.611951 11.482052 7.765374 32 H 6.779006 7.973402 7.071309 8.866962 7.150491 33 H 5.740632 7.649348 7.230128 11.270900 8.083606 34 H 2.445984 4.195743 3.181160 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184053 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781191 6.924265 42 H 7.639223 10.054424 9.630717 13.933067 10.621333 43 H 6.510204 8.773477 8.659129 13.614192 9.865133 44 H 3.389478 5.162131 5.012132 9.861822 6.124747 45 H 2.567877 3.954238 3.546387 8.108527 4.479406 46 H 2.769445 4.792787 4.198929 8.597050 5.102472 47 H 2.685322 4.465122 4.391717 9.445821 5.586986 48 H 3.436884 5.698999 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029015 7.928275 6.721077 27 C 8.705554 9.613113 9.370697 8.156630 7.073598 28 C 10.085671 10.994653 10.729914 9.494991 8.434885 29 C 10.841087 11.849030 11.710622 10.531145 9.390526 30 C 10.317578 11.424332 11.447894 10.363332 9.135161 31 C 8.963798 10.093224 10.176068 9.142628 7.883913 32 H 7.917731 8.355827 8.079543 7.322129 6.826752 33 H 9.088031 10.045289 10.103833 9.211445 8.163330 34 H 5.109459 5.999502 5.842555 4.729575 3.542747 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929111 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061010 8.686970 7.420026 6.437884 42 H 11.917871 12.915113 12.748394 11.548529 10.429312 43 H 11.041040 12.199883 12.307102 11.269292 10.008646 44 H 7.079157 8.231556 8.542496 7.773700 6.544848 45 H 5.410654 6.504523 6.799894 6.087535 4.905413 46 H 6.455627 7.444950 7.325048 6.171688 4.940288 47 H 6.781538 7.939876 8.095297 7.133400 5.819727 48 H 7.837387 8.942270 8.944807 7.837668 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441420 7.202619 7.212406 33 H 3.159427 3.675133 4.079828 4.074786 3.605331 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036650 4.988412 5.045189 4.093225 36 H 7.308959 8.319969 9.601898 10.029278 9.214231 37 H 8.332926 9.145086 10.510851 11.152266 10.504634 38 H 10.048675 10.634193 12.017445 12.841760 12.370591 39 H 8.152604 8.197133 9.483156 10.611975 10.585468 40 H 5.907123 6.143100 7.482443 8.487867 8.324945 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319677 3.649367 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010022 4.969380 0.000000 35 H 2.826929 7.126645 4.785354 3.487392 0.000000 36 H 7.859422 8.783183 8.577348 5.236167 5.210872 37 H 9.129093 8.378758 9.263244 5.637361 6.806617 38 H 11.024128 9.108257 10.881013 7.021755 8.932117 39 H 9.440397 7.369267 9.486298 5.014753 8.081940 40 H 7.132129 6.466942 7.583430 2.759752 5.632369 41 H 3.363346 5.283852 4.234955 3.181685 4.520638 42 H 3.383818 7.982225 4.839167 6.933178 6.051492 43 H 2.132396 7.998783 4.107301 6.554534 4.561647 44 H 2.797583 5.158134 2.682906 3.643481 2.564174 45 H 4.097905 4.599052 3.786459 2.557941 3.027846 46 H 4.243011 7.410252 6.252578 2.657542 3.060027 47 H 4.430191 8.593118 6.840824 3.887161 2.515055 48 H 3.071199 7.888896 5.748346 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818518 10.104428 7.357869 5.461435 42 H 11.090579 12.234547 13.913012 11.588426 9.506436 43 H 9.720782 11.144202 13.114230 11.544340 9.240902 44 H 6.057809 7.089671 9.035801 8.288341 6.108130 45 H 4.862726 5.513365 7.320665 6.657514 4.598237 46 H 5.800485 6.886163 8.469136 6.398751 4.061201 47 H 5.352216 6.962537 8.868295 7.552923 5.162304 48 H 6.692205 8.111072 9.929692 8.105320 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490857 6.388985 6.052364 4.763451 4.409806 47 H 4.893708 6.871959 5.985337 4.911934 4.828101 48 H 3.557458 5.133458 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713979537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000016 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1102 309. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000433 0.000000141 2 9 0.000000310 0.000000928 0.000000519 3 9 -0.000000108 0.000000514 0.000000014 4 8 -0.000000032 -0.000000001 -0.000000101 5 7 0.000000623 -0.000000259 0.000000280 6 7 0.000000435 -0.000000314 0.000000417 7 7 0.000000912 -0.000000494 0.000000480 8 7 -0.000000201 0.000000017 -0.000000293 9 7 -0.000000498 -0.000001797 -0.000000935 10 6 0.000000668 -0.000000519 0.000000349 11 6 0.000000485 0.000000119 0.000000791 12 6 0.000000475 0.000000170 0.000000275 13 6 -0.000000097 0.000000190 0.000000114 14 6 -0.000000115 0.000000569 0.000000014 15 6 -0.000000438 0.000000723 -0.000000115 16 6 0.000000095 0.000000308 0.000000045 17 6 -0.000000178 0.000000044 -0.000000084 18 6 -0.000000167 -0.000000081 -0.000000096 19 6 -0.000000421 -0.000001541 -0.000000786 20 6 -0.000000240 -0.000000519 -0.000000362 21 6 -0.000000188 -0.000000665 -0.000000338 22 6 -0.000000286 -0.000001020 -0.000000488 23 6 -0.000000301 -0.000001215 -0.000000648 24 6 -0.000000396 -0.000001003 -0.000000617 25 6 -0.000000437 -0.000000637 -0.000000526 26 6 0.000000075 0.000000531 0.000000222 27 6 -0.000000034 0.000000408 0.000000098 28 6 -0.000000089 0.000000652 0.000000158 29 6 0.000000117 0.000000912 0.000000338 30 6 0.000000201 0.000001018 0.000000484 31 6 0.000000187 0.000000839 0.000000375 32 1 0.000000714 -0.000000878 0.000000345 33 1 0.000000703 0.000000261 0.000000658 34 1 -0.000000100 -0.000000130 -0.000000094 35 1 0.000000030 0.000000729 0.000000234 36 1 -0.000000122 0.000000023 -0.000000094 37 1 -0.000000058 -0.000000613 -0.000000219 38 1 -0.000000194 -0.000001188 -0.000000474 39 1 -0.000000529 -0.000001094 -0.000000771 40 1 -0.000000404 -0.000000497 -0.000000518 41 1 -0.000000140 0.000000178 -0.000000065 42 1 0.000000100 0.000001073 0.000000391 43 1 0.000000317 0.000001252 0.000000626 44 1 0.000000474 0.000000386 0.000000494 45 1 0.000000348 0.000000001 0.000000332 46 1 -0.000000492 0.000000472 -0.000000286 47 1 -0.000000501 0.000000847 -0.000000190 48 1 -0.000000398 0.000000870 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 41 DE= -2.18D-11 DEPred=-2.20D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00243 0.00269 0.00308 0.00384 0.00794 Eigenvalues --- 0.00970 0.01080 0.01292 0.01425 0.01645 Eigenvalues --- 0.01814 0.01894 0.02038 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02262 0.02266 Eigenvalues --- 0.02278 0.02296 0.02301 0.02329 0.02434 Eigenvalues --- 0.02492 0.02507 0.02623 0.03249 0.04391 Eigenvalues --- 0.04678 0.04936 0.05163 0.05428 0.05527 Eigenvalues --- 0.05609 0.05984 0.06704 0.06770 0.07090 Eigenvalues --- 0.07365 0.08509 0.08518 0.09547 0.12674 Eigenvalues --- 0.15203 0.15653 0.15790 0.15978 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16027 0.16068 0.16238 0.17211 0.17333 Eigenvalues --- 0.18822 0.19386 0.21011 0.22038 0.22099 Eigenvalues --- 0.22542 0.23024 0.23290 0.23358 0.23704 Eigenvalues --- 0.24132 0.24522 0.24768 0.24930 0.24991 Eigenvalues --- 0.25007 0.25395 0.25743 0.25862 0.26425 Eigenvalues --- 0.27703 0.29182 0.29586 0.30238 0.30468 Eigenvalues --- 0.32466 0.33109 0.33932 0.34558 0.34662 Eigenvalues --- 0.34715 0.34918 0.34961 0.35065 0.35493 Eigenvalues --- 0.35534 0.35569 0.35596 0.35604 0.35694 Eigenvalues --- 0.35788 0.35942 0.36053 0.36256 0.36416 Eigenvalues --- 0.38771 0.40513 0.40550 0.42453 0.42750 Eigenvalues --- 0.43255 0.43643 0.45911 0.46112 0.46688 Eigenvalues --- 0.47067 0.47230 0.47282 0.47672 0.47772 Eigenvalues --- 0.48366 0.48679 0.49810 0.51913 0.52202 Eigenvalues --- 0.52705 0.53163 0.54019 0.55877 0.59965 Eigenvalues --- 0.64556 0.66982 1.30860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.07209709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43484849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 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-0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.765082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926564 6.672187 2 9 0 -1.993570 10.817258 2.821840 3 9 0 2.363523 9.382166 -0.058473 4 8 0 1.085025 8.419782 4.465491 5 7 0 1.126408 11.195075 5.090715 6 7 0 2.138392 10.916513 5.943545 7 7 0 2.709336 12.614115 4.570784 8 7 0 -0.491442 7.381735 6.489789 9 7 0 3.767696 4.254669 11.992285 10 6 0 3.059581 11.790673 5.592810 11 6 0 1.488274 12.206426 4.283110 12 6 0 -0.102278 10.427905 5.114149 13 6 0 -0.055354 9.191506 4.177612 14 6 0 -1.350365 8.337806 4.372579 15 6 0 -1.366117 7.115855 3.443469 16 6 0 -1.476989 7.878973 5.802320 17 6 0 -2.193318 7.229865 8.033590 18 6 0 -0.873919 7.013859 7.765437 19 6 0 2.984741 4.723092 11.280302 20 6 0 0.121511 6.431387 8.682720 21 6 0 -0.114425 6.372592 10.060449 22 6 0 0.817931 5.811137 10.914693 23 6 0 2.013827 5.303040 10.398443 24 6 0 2.264775 5.363765 9.025179 25 6 0 1.323256 5.924392 8.178961 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176727 9.297956 1.963406 28 6 0 1.279843 9.738280 0.655705 29 6 0 0.315425 10.527906 0.056547 30 6 0 -0.796427 10.886771 0.807896 31 6 0 -0.896778 10.445724 2.113914 32 1 0 4.015588 11.841424 6.094846 33 1 0 0.838758 12.610028 3.519917 34 1 0 0.919195 7.979467 5.321639 35 1 0 -2.207800 8.972061 4.139026 36 1 0 -2.743537 7.004377 8.934273 37 1 0 -1.027666 6.783469 10.475228 38 1 0 0.628464 5.771589 11.980923 39 1 0 3.192462 4.969978 8.626582 40 1 0 1.512538 5.966351 7.113636 41 1 0 1.953106 8.681975 2.395784 42 1 0 0.435086 10.851228 -0.970228 43 1 0 -1.586102 11.502930 0.395118 44 1 0 -0.929087 11.081867 4.838019 45 1 0 -0.242562 10.104482 6.144842 46 1 0 -0.482482 6.499396 3.616560 47 1 0 -2.255754 6.510076 3.627330 48 1 0 -1.374973 7.425229 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914180 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798645 0.000000 5 N 5.479531 3.876184 5.597431 2.845148 0.000000 6 N 5.970076 5.179576 6.199123 3.086728 1.352415 7 N 7.663402 5.329618 5.656422 4.499101 2.188530 8 N 2.551466 5.245289 7.418375 2.767773 4.372231 9 N 9.342498 12.663208 13.171322 9.010967 10.137915 10 C 7.248534 5.844668 6.182427 4.066033 2.084225 11 C 6.630758 4.023473 5.252794 3.812420 1.343877 12 C 4.117084 2.997209 5.824926 2.421364 1.448712 13 C 4.044898 2.870169 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438540 3.848910 15 C 3.698382 3.805326 5.595532 2.958522 5.056297 16 C 1.734964 4.217065 7.166450 2.939983 4.275580 17 C 1.718592 6.330216 9.533031 4.989465 5.950124 18 C 2.540229 6.337083 8.792239 4.087019 5.351449 19 C 8.188028 11.552836 12.274392 7.982235 9.146089 20 C 3.985085 7.619669 9.494323 4.760997 6.050210 21 C 4.700175 8.699639 10.843908 6.077271 7.035216 22 C 6.072747 9.922705 11.642658 6.961938 7.937296 23 C 6.758697 10.191701 11.229811 6.765846 7.979697 24 C 6.291635 9.292766 9.933279 5.614428 7.126012 25 C 4.977400 7.977483 8.994091 4.480355 6.111965 26 C 5.272509 2.370360 3.620481 2.359771 3.015003 27 C 6.427279 3.618835 2.345969 2.653305 3.658094 28 C 7.589750 4.070819 1.345819 4.036194 4.670665 29 C 7.834298 3.614143 2.349607 4.947248 5.142535 30 C 6.921653 2.343918 3.605512 4.796238 4.704773 31 C 5.608290 1.357258 4.059555 3.682649 3.676433 32 H 8.034987 6.918921 6.829392 4.790682 3.126245 33 H 6.814288 3.423947 5.054589 4.302664 2.133599 34 H 4.124324 4.773495 5.744498 0.976916 3.230541 35 H 2.846439 2.277197 6.219661 3.354741 4.118791 36 H 2.454006 7.243091 10.611571 6.052377 6.878326 37 H 4.423930 8.705101 11.367156 6.577075 7.286650 38 H 6.769688 10.780661 12.688331 7.981421 8.782773 39 H 7.115334 9.735535 9.776744 5.801475 7.451360 40 H 4.919009 7.365026 7.989438 3.635211 5.619684 41 H 6.570230 4.507461 2.584973 2.259645 3.776473 42 H 8.865950 4.503254 2.590041 5.990108 6.109926 43 H 7.357149 2.554438 4.505876 5.762696 5.431493 44 H 4.185164 2.295239 6.140512 3.358887 2.074061 45 H 3.535623 3.823143 6.767166 2.724137 2.043197 46 H 4.195017 4.643156 5.469549 2.620237 5.177939 47 H 3.434871 4.389690 6.570522 3.938311 5.960682 48 H 4.593022 3.474043 4.882165 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426924 0.000000 9 N 9.144510 11.228498 7.628648 0.000000 10 C 1.317482 1.358406 5.731759 9.911916 0.000000 11 C 2.200812 1.319075 5.662716 11.307414 2.087384 12 C 2.438696 3.602767 3.364964 10.019696 3.476148 13 C 3.302528 4.417279 2.968435 10.002860 4.296659 14 C 4.614010 5.899770 2.476772 10.046218 5.732267 15 C 5.742557 6.936211 3.180537 10.374232 6.786781 16 C 4.724148 6.439221 1.300447 8.885830 5.993810 17 C 6.059981 8.063324 2.302774 7.749629 7.372335 18 C 5.255855 7.376204 1.381629 6.857403 6.558253 19 C 8.219230 10.361550 6.488547 1.157307 9.072148 20 C 5.629142 7.863268 2.467351 5.383864 6.848485 21 C 6.532327 8.778762 3.729628 4.825811 7.706472 22 C 7.247124 9.492266 4.874527 3.504984 8.312779 23 C 7.167476 9.375349 5.086740 2.591423 8.141075 24 C 6.351806 8.520965 4.254073 3.506079 7.329257 25 C 5.530172 7.726096 2.875810 4.827495 6.642007 26 C 4.028881 4.377164 4.428326 11.341599 4.662741 27 C 4.402957 4.488232 5.190648 11.520689 4.788669 28 C 5.485124 5.063766 6.536612 12.836568 5.635139 29 C 6.175028 5.519186 7.206666 13.918820 6.306757 30 C 5.915145 5.425258 6.682979 13.780660 6.211380 31 C 4.909173 4.872596 5.357295 12.556621 5.437314 32 H 2.098146 2.150840 6.352804 9.612497 1.081002 33 H 3.229708 2.145554 6.158296 12.254458 3.146472 34 H 3.240285 5.024774 1.926591 8.153871 4.379506 35 H 5.091813 6.134264 3.316792 10.937734 6.148444 36 H 6.934155 8.957847 3.345121 7.701201 8.231050 37 H 6.902328 9.100773 4.065610 5.629546 8.100351 38 H 8.074656 10.298561 5.830893 3.486539 9.107562 39 H 6.608406 8.666934 4.894242 3.488627 7.466145 40 H 5.124930 7.217422 2.531489 5.640640 6.215221 41 H 4.196915 4.556779 4.942400 10.723182 4.594482 42 H 7.120798 6.243621 8.279353 14.921382 7.130498 43 H 6.708262 6.092758 7.438249 14.686550 6.977189 44 H 3.264806 3.956933 4.075641 10.947782 4.120872 45 H 2.523660 4.182059 2.755772 9.192121 3.748617 46 H 5.638684 6.963335 3.005670 9.656894 6.667037 47 H 6.640035 7.924741 3.473652 10.551839 7.746006 48 H 6.091834 6.952068 4.187248 11.338787 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896309 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237844 4.808643 4.825712 3.916773 4.665455 18 C 6.683511 4.390953 4.276059 3.673054 4.351099 19 C 10.353762 8.949638 8.925083 8.920535 9.277458 20 C 7.387536 5.362550 5.286354 4.937426 5.489197 21 C 8.365400 6.396217 6.523614 6.143410 6.775219 22 C 9.237261 7.470452 7.588003 7.340629 7.892499 23 C 9.237438 7.659368 7.622364 7.539141 7.942417 24 C 8.361350 6.822361 6.597993 6.600064 6.885396 25 C 7.393839 5.630884 5.346532 5.240359 5.574692 26 C 3.312237 2.515428 1.525467 2.537261 2.998425 27 C 3.733267 3.583270 2.536151 3.621076 3.663087 28 C 4.392408 4.718429 3.805988 4.763872 4.652940 29 C 4.696471 5.075807 4.348174 5.118548 5.093223 30 C 4.363308 4.385911 3.844229 4.417130 4.635796 31 C 3.673412 3.103701 2.557324 3.122600 3.616079 32 H 3.130963 4.462805 5.222109 6.635887 7.636986 33 H 1.080384 2.861605 3.594202 4.875569 5.920579 34 H 4.389713 2.661073 1.930695 2.485966 3.081558 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161058 5.769761 5.885210 4.952577 5.662035 37 H 8.607017 6.548238 6.812048 6.305745 7.047741 38 H 10.069893 8.328736 8.547228 8.269712 8.869809 39 H 8.610238 7.278837 6.939953 7.076446 7.228422 40 H 6.852080 5.148888 4.634668 4.618810 4.803971 41 H 4.024900 3.829149 2.732845 3.865112 3.816755 42 H 5.526601 6.122712 5.430973 6.168526 6.056242 43 H 5.006313 5.062279 4.689683 5.088593 5.346707 44 H 2.723268 1.089737 2.184722 2.814957 4.226703 45 H 3.298486 1.089316 2.176825 2.736656 4.182306 46 H 6.074402 4.221435 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512070 2.171571 1.091891 48 H 5.883474 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877804 7.244400 6.563978 10.535788 7.381048 28 C 6.127380 8.531600 7.912613 11.871851 8.758439 29 C 6.575979 8.989110 8.555119 12.914867 9.551436 30 C 5.869777 8.217964 7.963217 12.726329 9.094279 31 C 4.530915 6.860418 6.611954 11.482046 7.765374 32 H 6.779011 7.973438 7.071318 8.866919 7.150484 33 H 5.740638 7.649371 7.230132 11.270873 8.083600 34 H 2.445986 4.195750 3.181164 7.097614 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900494 7.147469 6.293477 9.781190 6.924266 42 H 7.639223 10.054428 9.630718 13.933064 10.621334 43 H 6.510207 8.773486 8.659132 13.614185 9.865133 44 H 3.389484 5.162158 5.012136 9.861799 6.124741 45 H 2.567882 3.954269 3.546391 8.108501 4.479398 46 H 2.769445 4.792776 4.198937 8.597083 5.102491 47 H 2.685319 4.465101 4.391719 9.445850 5.586999 48 H 3.436883 5.698988 5.407391 10.257721 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384502 0.000000 26 C 8.033786 9.073300 9.029011 7.928256 6.721058 27 C 8.705569 9.613125 9.370696 8.156613 7.073580 28 C 10.085686 10.994665 10.729914 9.494976 8.434869 29 C 10.841101 11.849041 11.710620 10.531129 9.390510 30 C 10.317591 11.424341 11.447890 10.363315 9.135145 31 C 8.963811 10.093233 10.176063 9.142610 7.883895 32 H 7.917774 8.355855 8.079509 7.322039 6.826673 33 H 9.088054 10.045301 10.103811 9.211393 8.163282 34 H 5.109475 5.999514 5.842553 4.729555 3.542724 35 H 6.797257 8.065739 8.394293 7.543090 6.170715 36 H 2.929105 4.246168 5.260310 5.270964 4.275006 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267710 9.061024 8.686970 7.420009 6.437866 42 H 11.917885 12.915125 12.748392 11.548514 10.429297 43 H 11.041052 12.199892 12.307098 11.269275 10.008630 44 H 7.079175 8.231564 8.542477 7.773657 6.544807 45 H 5.410675 6.504533 6.799873 6.087485 4.905363 46 H 6.455638 7.444967 7.325078 6.171729 4.940327 47 H 6.781535 7.939882 8.095322 7.133441 5.819767 48 H 7.837394 8.942282 8.944830 7.837698 6.554653 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441410 7.202610 7.212398 33 H 3.159442 3.675156 4.079853 4.074806 3.605343 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308968 8.319974 9.601902 10.029284 9.214241 37 H 8.332954 9.145113 10.510877 11.152292 10.504659 38 H 10.048693 10.634213 12.017467 12.841779 12.370608 39 H 8.152573 8.197103 9.483127 10.611947 10.585440 40 H 5.907087 6.143063 7.482411 8.487837 8.324915 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319671 3.649360 4.728935 5.435001 5.218833 47 H 4.008402 4.724705 5.634919 5.958558 5.406876 48 H 2.672287 3.194734 3.928172 4.238160 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110167 4.160921 0.000000 34 H 4.435052 5.010011 4.969383 0.000000 35 H 2.826931 7.126642 4.785354 3.487393 0.000000 36 H 7.859434 8.783231 8.577378 5.236176 5.210872 37 H 9.129119 8.378847 9.263297 5.637389 6.806622 38 H 11.024145 9.108316 10.881043 7.021774 8.932119 39 H 9.440367 7.369125 9.486217 5.014720 8.081934 40 H 7.132097 6.466813 7.583353 2.759700 5.632363 41 H 3.363346 5.283844 4.234978 3.181685 4.520639 42 H 3.383818 7.982215 4.839186 6.933179 6.051495 43 H 2.132395 7.998775 4.107308 6.554534 4.561651 44 H 2.797583 5.158134 2.682898 3.643476 2.564172 45 H 4.097905 4.599056 3.786455 2.557935 3.027843 46 H 4.243005 7.410249 6.252586 2.657556 3.060027 47 H 4.430189 8.593116 6.840830 3.887171 2.515056 48 H 3.071193 7.888893 5.748354 3.758141 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818545 10.104450 7.357838 5.461395 42 H 11.090584 12.234573 13.913031 11.588399 9.506408 43 H 9.720793 11.144226 13.114246 11.544312 9.240875 44 H 6.057843 7.089716 9.035823 8.288279 6.108066 45 H 4.862763 5.513416 7.320690 6.657444 4.598159 46 H 5.800470 6.886164 8.469149 6.398801 4.061254 47 H 5.352188 6.962518 8.868292 7.552978 5.162363 48 H 6.692189 8.111071 9.929700 8.105357 5.719462 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388974 6.052356 4.763450 4.409809 47 H 4.893705 6.871955 5.985334 4.911933 4.828101 48 H 3.557460 5.133452 4.547521 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300800 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712513843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000017 0.000018 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1365 733. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000525 0.000000033 2 9 0.000000375 0.000000889 0.000000508 3 9 -0.000000117 0.000000524 -0.000000013 4 8 -0.000000079 -0.000000035 0.000000046 5 7 0.000000314 0.000000335 0.000000501 6 7 0.000000662 -0.000000500 0.000000324 7 7 0.000000492 0.000000107 0.000000844 8 7 -0.000000225 -0.000000005 0.000000014 9 7 -0.000000532 -0.000001783 -0.000000975 10 6 0.000000769 -0.000000948 0.000000300 11 6 0.000000970 -0.000000481 0.000000169 12 6 0.000000198 -0.000000089 0.000000405 13 6 0.000000189 0.000000629 0.000000111 14 6 -0.000000070 0.000000415 0.000000184 15 6 -0.000000344 0.000000704 -0.000000135 16 6 -0.000000258 0.000000298 -0.000000059 17 6 -0.000000085 0.000000143 -0.000000111 18 6 -0.000000121 -0.000000246 -0.000000308 19 6 -0.000000352 -0.000001583 -0.000000713 20 6 -0.000000233 -0.000000486 -0.000000290 21 6 -0.000000149 -0.000000725 -0.000000399 22 6 -0.000000127 -0.000001048 -0.000000528 23 6 -0.000000517 -0.000001103 -0.000000646 24 6 -0.000000518 -0.000000971 -0.000000709 25 6 -0.000000257 -0.000000715 -0.000000458 26 6 0.000000014 0.000000501 0.000000213 27 6 0.000000021 0.000000426 0.000000012 28 6 -0.000000080 0.000000606 0.000000312 29 6 0.000000089 0.000000956 0.000000265 30 6 0.000000269 0.000001015 0.000000430 31 6 0.000000146 0.000000819 0.000000530 32 1 0.000000717 -0.000000792 0.000000358 33 1 0.000000738 0.000000205 0.000000675 34 1 -0.000000125 -0.000000073 -0.000000169 35 1 -0.000000042 0.000000777 0.000000200 36 1 -0.000000077 0.000000043 -0.000000061 37 1 -0.000000074 -0.000000534 -0.000000200 38 1 -0.000000167 -0.000001145 -0.000000487 39 1 -0.000000541 -0.000001158 -0.000000768 40 1 -0.000000448 -0.000000547 -0.000000486 41 1 -0.000000161 0.000000227 -0.000000089 42 1 0.000000086 0.000001076 0.000000404 43 1 0.000000293 0.000001253 0.000000608 44 1 0.000000476 0.000000355 0.000000487 45 1 0.000000384 0.000000010 0.000000286 46 1 -0.000000556 0.000000479 -0.000000321 47 1 -0.000000540 0.000000805 -0.000000201 48 1 -0.000000397 0.000000846 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 DE= 5.00D-12 DEPred=-1.77D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00248 0.00296 0.00343 0.00382 0.00791 Eigenvalues --- 0.00972 0.01074 0.01296 0.01424 0.01645 Eigenvalues --- 0.01815 0.01894 0.02040 0.02115 0.02124 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02263 0.02266 Eigenvalues --- 0.02279 0.02296 0.02301 0.02329 0.02423 Eigenvalues --- 0.02494 0.02507 0.02642 0.03249 0.04393 Eigenvalues --- 0.04670 0.04936 0.05164 0.05426 0.05525 Eigenvalues --- 0.05609 0.05989 0.06700 0.06748 0.07093 Eigenvalues --- 0.07334 0.08501 0.08510 0.09540 0.12673 Eigenvalues --- 0.15167 0.15639 0.15786 0.15975 0.15989 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16027 0.16071 0.16235 0.17178 0.17326 Eigenvalues --- 0.18827 0.19374 0.21049 0.22038 0.22061 Eigenvalues --- 0.22558 0.23027 0.23267 0.23347 0.23701 Eigenvalues --- 0.24127 0.24533 0.24767 0.24903 0.24990 Eigenvalues --- 0.25007 0.25365 0.25754 0.25865 0.26394 Eigenvalues --- 0.27710 0.29174 0.29582 0.30230 0.30508 Eigenvalues --- 0.32447 0.33112 0.33936 0.34557 0.34659 Eigenvalues --- 0.34716 0.34919 0.34960 0.35063 0.35494 Eigenvalues --- 0.35534 0.35569 0.35596 0.35603 0.35694 Eigenvalues --- 0.35791 0.35942 0.36051 0.36253 0.36415 Eigenvalues --- 0.38715 0.40492 0.40562 0.42463 0.42744 Eigenvalues --- 0.43210 0.43617 0.45880 0.46113 0.46702 Eigenvalues --- 0.47074 0.47243 0.47280 0.47672 0.47801 Eigenvalues --- 0.48361 0.48682 0.49810 0.51903 0.52200 Eigenvalues --- 0.52711 0.53184 0.54017 0.55860 0.59952 Eigenvalues --- 0.64465 0.66972 1.30827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.90429285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48430053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00000 0.00001 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00001 0.00001 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00001 -0.00001 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03497 0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56402 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57671 0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59596 -0.00000 0.00000 -0.00001 -0.00001 -0.59597 D19 -2.63599 -0.00000 0.00000 -0.00001 -0.00001 -2.63600 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00164 0.00000 0.00000 0.00001 0.00001 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92207 0.00000 0.00000 -0.00000 -0.00000 0.92207 D31 3.03773 0.00000 0.00000 -0.00000 -0.00000 3.03772 D32 -1.12699 -0.00000 0.00000 -0.00000 -0.00000 -1.12699 D33 3.04867 0.00000 0.00000 0.00000 0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 0.00000 0.00000 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D36 -1.14409 0.00000 0.00000 0.00000 0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 0.00000 0.00000 0.97157 D38 3.09004 -0.00000 0.00000 0.00000 0.00000 3.09004 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01099 -0.00000 0.00000 -0.00000 -0.00000 -0.01099 D49 -3.13653 -0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05872 0.00000 0.00000 0.00000 0.00000 -1.05872 D52 -2.10732 -0.00000 0.00000 -0.00000 -0.00000 -2.10732 D53 1.05033 -0.00000 0.00000 -0.00000 -0.00000 1.05033 D54 1.00277 -0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00000 3.09710 D56 -1.09513 -0.00000 0.00000 0.00000 0.00000 -1.09513 D57 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95305 0.00000 0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07935 -0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 -0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 -0.00000 0.00000 0.00000 0.00000 0.98145 D63 2.38556 -0.00000 0.00000 -0.00004 -0.00004 2.38552 D64 -0.78713 -0.00000 0.00000 -0.00003 -0.00003 -0.78716 D65 -1.74500 -0.00000 0.00000 -0.00004 -0.00004 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D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.562611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926604 6.672200 2 9 0 -1.993579 10.817239 2.821829 3 9 0 2.363540 9.382185 -0.058463 4 8 0 1.085032 8.419797 4.465500 5 7 0 1.126387 11.195090 5.090716 6 7 0 2.138366 10.916542 5.943558 7 7 0 2.709308 12.614139 4.570790 8 7 0 -0.491440 7.381724 6.489785 9 7 0 3.767684 4.254620 11.992269 10 6 0 3.059551 11.790708 5.592825 11 6 0 1.488255 12.206434 4.283103 12 6 0 -0.102293 10.427910 5.114146 13 6 0 -0.055353 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115840 3.443474 16 6 0 -1.476983 7.878974 5.802319 17 6 0 -2.193304 7.229904 8.033603 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984732 4.723054 11.280289 20 6 0 0.121514 6.431385 8.682719 21 6 0 -0.114396 6.372637 10.060454 22 6 0 0.817956 5.811170 10.914695 23 6 0 2.013822 5.303014 10.398435 24 6 0 2.264745 5.363692 9.025163 25 6 0 1.323230 5.924331 8.178949 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176737 9.297966 1.963412 28 6 0 1.279854 9.738290 0.655710 29 6 0 0.315431 10.527905 0.056546 30 6 0 -0.796428 10.886760 0.807890 31 6 0 -0.896781 10.445714 2.113908 32 1 0 4.015552 11.841473 6.094872 33 1 0 0.838744 12.610022 3.519898 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972043 4.139014 36 1 0 -2.743519 7.004434 8.934294 37 1 0 -1.027613 6.783561 10.475239 38 1 0 0.628509 5.771659 11.980930 39 1 0 3.192408 4.969857 8.626559 40 1 0 1.512492 5.966255 7.113619 41 1 0 1.953120 8.681995 2.395794 42 1 0 0.435092 10.851226 -0.970229 43 1 0 -1.586108 11.502910 0.395107 44 1 0 -0.929106 11.081864 4.838011 45 1 0 -0.242577 10.104488 6.144839 46 1 0 -0.482452 6.499390 3.616575 47 1 0 -2.255724 6.510055 3.627330 48 1 0 -1.374941 7.425208 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479493 3.876185 5.597429 2.845146 0.000000 6 N 5.970036 5.179577 6.199129 3.086730 1.352415 7 N 7.663363 5.329621 5.656418 4.499096 2.188530 8 N 2.551466 5.245292 7.418376 2.767776 4.372243 9 N 9.342498 12.663219 13.171321 9.010970 10.137949 10 C 7.248494 5.844671 6.182432 4.066033 2.084225 11 C 6.630722 4.023475 5.252780 3.812411 1.343877 12 C 4.117048 2.997209 5.824926 2.421363 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698406 3.805330 5.595537 2.958521 5.056296 16 C 1.734963 4.217060 7.166452 2.939983 4.275575 17 C 1.718592 6.330202 9.533031 4.989458 5.950095 18 C 2.540229 6.337079 8.792239 4.087016 5.351444 19 C 8.188027 11.552845 12.274391 7.982238 9.146120 20 C 3.985085 7.619670 9.494323 4.760996 6.050218 21 C 4.700176 8.699627 10.843894 6.077253 7.035189 22 C 6.072748 9.922698 11.642645 6.961924 7.937282 23 C 6.758696 10.191707 11.229811 6.765848 7.979723 24 C 6.291633 9.292785 9.933293 5.614448 7.126074 25 C 4.977398 7.977500 8.994107 4.480379 6.112023 26 C 5.272499 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653307 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947250 5.142534 30 C 6.921642 2.343918 3.605512 4.796239 4.704773 31 C 5.608276 1.357258 4.059555 3.682649 3.676433 32 H 8.034946 6.918924 6.829404 4.790685 3.126245 33 H 6.814255 3.423949 5.054563 4.302651 2.133598 34 H 4.124316 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277195 6.219659 3.354741 4.118793 36 H 2.454007 7.243074 10.611570 6.052369 6.878289 37 H 4.423933 8.705076 11.367131 6.577044 7.286590 38 H 6.769690 10.780647 12.688310 7.981399 8.782740 39 H 7.115331 9.735565 9.776771 5.801511 7.451452 40 H 4.919005 7.365055 7.989469 3.635261 5.619780 41 H 6.570230 4.507461 2.584973 2.259648 3.776472 42 H 8.865944 4.503254 2.590041 5.990110 6.109925 43 H 7.357135 2.554438 4.505876 5.762696 5.431494 44 H 4.185124 2.295239 6.140512 3.358886 2.074062 45 H 3.535581 3.823142 6.767165 2.724135 2.043196 46 H 4.195040 4.643161 5.469559 2.620237 5.177939 47 H 3.434909 4.389691 6.570526 3.938311 5.960682 48 H 4.593044 3.474050 4.882167 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426935 0.000000 9 N 9.144551 11.228539 7.628647 0.000000 10 C 1.317482 1.358406 5.731771 9.911961 0.000000 11 C 2.200812 1.319075 5.662726 11.307449 2.087384 12 C 2.438696 3.602768 3.364976 10.019721 3.476148 13 C 3.302530 4.417277 2.968440 10.002868 4.296660 14 C 4.614012 5.899769 2.476770 10.046214 5.732268 15 C 5.742558 6.936210 3.180522 10.374205 6.786781 16 C 4.724142 6.439215 1.300447 8.885830 5.993804 17 C 6.059947 8.063292 2.302774 7.749628 7.372300 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219267 10.361587 6.488546 1.157307 9.072187 20 C 5.629150 7.863275 2.467350 5.383864 6.848492 21 C 6.532293 8.778729 3.729625 4.825811 7.706435 22 C 7.247104 9.492246 4.874524 3.504984 8.312756 23 C 7.167506 9.375378 5.086739 2.591423 8.141106 24 C 6.351883 8.521037 4.254075 3.506079 7.329338 25 C 5.530244 7.726161 2.875813 4.827494 6.642080 26 C 4.028886 4.377163 4.428328 11.341605 4.662745 27 C 4.402963 4.488229 5.190650 11.520692 4.788673 28 C 5.485130 5.063763 6.536613 12.836569 5.635144 29 C 6.175033 5.519187 7.206667 13.918824 6.306763 30 C 5.915149 5.425260 6.682980 13.780666 6.211385 31 C 4.909176 4.872598 5.357297 12.556628 5.437318 32 H 2.098146 2.150840 6.352817 9.612548 1.081002 33 H 3.229708 2.145554 6.158304 12.254490 3.146472 34 H 3.240296 5.024779 1.926593 8.153875 4.379515 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934111 8.957806 3.345121 7.701199 8.231005 37 H 6.902253 9.100701 4.065603 5.629547 8.100272 38 H 8.074611 10.298516 5.830889 3.486540 9.107512 39 H 6.608522 8.667047 4.894246 3.488626 7.466270 40 H 5.125047 7.217529 2.531495 5.640640 6.215340 41 H 4.196921 4.556774 4.942402 10.723182 4.594485 42 H 7.120804 6.243621 8.279354 14.921385 7.130504 43 H 6.708266 6.092762 7.438250 14.686557 6.977194 44 H 3.264805 3.956935 4.075652 10.947808 4.120872 45 H 2.523656 4.182058 2.755787 9.192149 3.748614 46 H 5.638685 6.963334 3.005650 9.656859 6.667038 47 H 6.640035 7.924740 3.473637 10.551807 7.746006 48 H 6.091835 6.952067 4.187235 11.338759 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237817 4.808617 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351094 19 C 10.353794 8.949661 8.925090 8.920531 9.277433 20 C 7.387543 5.362557 5.286356 4.937423 5.489184 21 C 8.365373 6.396198 6.523600 6.143404 6.775214 22 C 9.237246 7.470442 7.587994 7.340623 7.892488 23 C 9.237463 7.659387 7.622369 7.539137 7.942395 24 C 8.361411 6.822406 6.598014 6.600064 6.885365 25 C 7.393894 5.630929 5.346555 5.240360 5.574663 26 C 3.312230 2.515428 1.525467 2.537261 2.998428 27 C 3.733255 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718428 3.805988 4.763873 4.652945 29 C 4.696462 5.075807 4.348174 5.118548 5.093228 30 C 4.363304 4.385911 3.844229 4.417130 4.635801 31 C 3.673409 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594193 4.875565 5.920572 34 H 4.389713 2.661079 1.930696 2.485962 3.081546 35 H 4.913537 2.739266 2.163948 1.091797 2.153539 36 H 8.161023 5.769730 5.885198 4.952578 5.662051 37 H 8.606957 6.548192 6.812020 6.305737 7.047745 38 H 10.069857 8.328713 8.547210 8.269705 8.869803 39 H 8.610330 7.278903 6.939987 7.076448 7.228384 40 H 6.852171 5.148960 4.634710 4.618814 4.803931 41 H 4.024885 3.829149 2.732846 3.865114 3.816757 42 H 5.526593 6.122712 5.430972 6.168526 6.056248 43 H 5.006312 5.062278 4.689683 5.088592 5.346712 44 H 2.723274 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160553 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563977 10.535791 7.381048 28 C 6.127381 8.531597 7.912612 11.871853 8.758439 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869775 8.217956 7.963215 12.726335 9.094279 31 C 4.530912 6.860408 6.611951 11.482052 7.765374 32 H 6.779006 7.973402 7.071310 8.866963 7.150492 33 H 5.740632 7.649348 7.230128 11.270901 8.083607 34 H 2.445984 4.195743 3.181160 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184053 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293477 9.781191 6.924266 42 H 7.639222 10.054424 9.630717 13.933067 10.621334 43 H 6.510204 8.773477 8.659129 13.614192 9.865133 44 H 3.389478 5.162131 5.012132 9.861822 6.124747 45 H 2.567877 3.954238 3.546387 8.108527 4.479406 46 H 2.769445 4.792787 4.198929 8.597050 5.102472 47 H 2.685322 4.465122 4.391717 9.445821 5.586985 48 H 3.436884 5.698999 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073290 9.029015 7.928275 6.721077 27 C 8.705554 9.613113 9.370697 8.156630 7.073598 28 C 10.085672 10.994653 10.729915 9.494991 8.434886 29 C 10.841088 11.849030 11.710622 10.531145 9.390526 30 C 10.317578 11.424332 11.447894 10.363332 9.135161 31 C 8.963798 10.093224 10.176068 9.142628 7.883913 32 H 7.917732 8.355828 8.079544 7.322129 6.826752 33 H 9.088032 10.045290 10.103833 9.211445 8.163330 34 H 5.109460 5.999502 5.842556 4.729575 3.542747 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929111 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061010 8.686971 7.420026 6.437885 42 H 11.917872 12.915114 12.748394 11.548529 10.429312 43 H 11.041040 12.199883 12.307102 11.269291 10.008646 44 H 7.079158 8.231556 8.542496 7.773700 6.544848 45 H 5.410655 6.504524 6.799895 6.087535 4.905412 46 H 6.455627 7.444949 7.325048 6.171688 4.940288 47 H 6.781538 7.939876 8.095296 7.133399 5.819727 48 H 7.837387 8.942269 8.944807 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621144 6.441420 7.202620 7.212406 33 H 3.159427 3.675133 4.079828 4.074786 3.605331 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036649 4.988412 5.045188 4.093225 36 H 7.308959 8.319969 9.601898 10.029278 9.214231 37 H 8.332927 9.145087 10.510851 11.152267 10.504634 38 H 10.048675 10.634193 12.017446 12.841760 12.370591 39 H 8.152604 8.197133 9.483156 10.611975 10.585468 40 H 5.907123 6.143099 7.482443 8.487867 8.324945 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319677 3.649368 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634922 5.958561 5.406879 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010022 4.969380 0.000000 35 H 2.826928 7.126645 4.785354 3.487392 0.000000 36 H 7.859422 8.783183 8.577348 5.236167 5.210872 37 H 9.129093 8.378760 9.263245 5.637361 6.806617 38 H 11.024129 9.108258 10.881014 7.021755 8.932118 39 H 9.440397 7.369267 9.486297 5.014753 8.081940 40 H 7.132129 6.466942 7.583430 2.759751 5.632369 41 H 3.363346 5.283853 4.234955 3.181685 4.520638 42 H 3.383818 7.982225 4.839167 6.933179 6.051492 43 H 2.132396 7.998783 4.107301 6.554534 4.561647 44 H 2.797583 5.158134 2.682906 3.643481 2.564174 45 H 4.097905 4.599052 3.786459 2.557941 3.027846 46 H 4.243012 7.410252 6.252578 2.657542 3.060027 47 H 4.430191 8.593118 6.840824 3.887161 2.515055 48 H 3.071199 7.888896 5.748346 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818518 10.104428 7.357869 5.461435 42 H 11.090579 12.234547 13.913012 11.588426 9.506436 43 H 9.720781 11.144202 13.114230 11.544340 9.240902 44 H 6.057809 7.089672 9.035802 8.288341 6.108129 45 H 4.862726 5.513366 7.320666 6.657514 4.598236 46 H 5.800485 6.886163 8.469136 6.398751 4.061201 47 H 5.352216 6.962537 8.868295 7.552923 5.162304 48 H 6.692205 8.111072 9.929692 8.105319 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490857 6.388985 6.052365 4.763451 4.409806 47 H 4.893708 6.871958 5.985337 4.911934 4.828101 48 H 3.557458 5.133458 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713935414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000004 0.000017 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000436 0.000000142 2 9 0.000000304 0.000000935 0.000000511 3 9 -0.000000107 0.000000513 0.000000012 4 8 -0.000000031 -0.000000007 -0.000000109 5 7 0.000000663 -0.000000362 0.000000196 6 7 0.000000388 -0.000000226 0.000000499 7 7 0.000000985 -0.000000562 0.000000407 8 7 -0.000000204 0.000000038 -0.000000294 9 7 -0.000000503 -0.000001793 -0.000000940 10 6 0.000000660 -0.000000524 0.000000329 11 6 0.000000419 0.000000230 0.000000927 12 6 0.000000492 0.000000142 0.000000257 13 6 -0.000000119 0.000000205 0.000000114 14 6 -0.000000111 0.000000569 0.000000019 15 6 -0.000000444 0.000000720 -0.000000111 16 6 0.000000103 0.000000279 0.000000044 17 6 -0.000000178 0.000000046 -0.000000088 18 6 -0.000000170 -0.000000091 -0.000000099 19 6 -0.000000415 -0.000001547 -0.000000780 20 6 -0.000000238 -0.000000518 -0.000000361 21 6 -0.000000187 -0.000000668 -0.000000336 22 6 -0.000000284 -0.000001019 -0.000000492 23 6 -0.000000307 -0.000001210 -0.000000649 24 6 -0.000000402 -0.000001000 -0.000000619 25 6 -0.000000430 -0.000000639 -0.000000525 26 6 0.000000087 0.000000523 0.000000228 27 6 -0.000000033 0.000000407 0.000000100 28 6 -0.000000099 0.000000655 0.000000163 29 6 0.000000121 0.000000912 0.000000336 30 6 0.000000204 0.000001017 0.000000482 31 6 0.000000187 0.000000840 0.000000371 32 1 0.000000710 -0.000000880 0.000000337 33 1 0.000000700 0.000000267 0.000000651 34 1 -0.000000097 -0.000000128 -0.000000095 35 1 0.000000031 0.000000728 0.000000238 36 1 -0.000000120 0.000000024 -0.000000092 37 1 -0.000000060 -0.000000611 -0.000000218 38 1 -0.000000194 -0.000001188 -0.000000474 39 1 -0.000000528 -0.000001094 -0.000000772 40 1 -0.000000404 -0.000000497 -0.000000518 41 1 -0.000000139 0.000000178 -0.000000064 42 1 0.000000098 0.000001072 0.000000394 43 1 0.000000315 0.000001253 0.000000625 44 1 0.000000483 0.000000387 0.000000497 45 1 0.000000353 0.000000005 0.000000330 46 1 -0.000000492 0.000000472 -0.000000287 47 1 -0.000000502 0.000000844 -0.000000192 48 1 -0.000000398 0.000000868 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000045 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 43 DE= 1.41D-11 DEPred=-2.56D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00243 0.00269 0.00308 0.00384 0.00795 Eigenvalues --- 0.00971 0.01082 0.01294 0.01429 0.01645 Eigenvalues --- 0.01815 0.01895 0.02038 0.02115 0.02124 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02262 0.02266 Eigenvalues --- 0.02279 0.02296 0.02301 0.02329 0.02446 Eigenvalues --- 0.02499 0.02507 0.02713 0.03250 0.04390 Eigenvalues --- 0.04681 0.04936 0.05164 0.05431 0.05526 Eigenvalues --- 0.05609 0.05984 0.06704 0.06769 0.07096 Eigenvalues --- 0.07353 0.08509 0.08518 0.09549 0.12675 Eigenvalues --- 0.15212 0.15649 0.15794 0.15978 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16026 0.16070 0.16239 0.17240 0.17332 Eigenvalues --- 0.18823 0.19386 0.21013 0.22038 0.22097 Eigenvalues --- 0.22541 0.23026 0.23290 0.23358 0.23705 Eigenvalues --- 0.24131 0.24522 0.24779 0.24953 0.24991 Eigenvalues --- 0.25009 0.25399 0.25740 0.25865 0.26433 Eigenvalues --- 0.27706 0.29204 0.29587 0.30241 0.30484 Eigenvalues --- 0.32480 0.33113 0.33939 0.34559 0.34661 Eigenvalues --- 0.34715 0.34914 0.34962 0.35065 0.35493 Eigenvalues --- 0.35534 0.35569 0.35596 0.35604 0.35695 Eigenvalues --- 0.35789 0.35945 0.36052 0.36257 0.36416 Eigenvalues --- 0.38775 0.40512 0.40570 0.42456 0.42750 Eigenvalues --- 0.43253 0.43646 0.45902 0.46113 0.46692 Eigenvalues --- 0.47063 0.47232 0.47278 0.47672 0.47771 Eigenvalues --- 0.48369 0.48679 0.49817 0.51920 0.52198 Eigenvalues --- 0.52713 0.53166 0.54019 0.55882 0.59964 Eigenvalues --- 0.64543 0.66979 1.30848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.78441993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42505863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26335 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 -0.00000 0.00000 -0.00001 -0.00001 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D11 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.063500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926563 6.672187 2 9 0 -1.993570 10.817259 2.821840 3 9 0 2.363523 9.382166 -0.058473 4 8 0 1.085024 8.419781 4.465491 5 7 0 1.126409 11.195074 5.090715 6 7 0 2.138393 10.916512 5.943545 7 7 0 2.709337 12.614113 4.570783 8 7 0 -0.491442 7.381736 6.489789 9 7 0 3.767697 4.254671 11.992286 10 6 0 3.059582 11.790671 5.592809 11 6 0 1.488275 12.206426 4.283110 12 6 0 -0.102278 10.427905 5.114149 13 6 0 -0.055355 9.191506 4.177612 14 6 0 -1.350366 8.337806 4.372579 15 6 0 -1.366118 7.115855 3.443469 16 6 0 -1.476989 7.878973 5.802320 17 6 0 -2.193318 7.229863 8.033590 18 6 0 -0.873919 7.013858 7.765437 19 6 0 2.984742 4.723094 11.280303 20 6 0 0.121511 6.431387 8.682720 21 6 0 -0.114426 6.372591 10.060449 22 6 0 0.817930 5.811136 10.914693 23 6 0 2.013827 5.303041 10.398444 24 6 0 2.264777 5.363768 9.025179 25 6 0 1.323257 5.924394 8.178961 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176726 9.297956 1.963406 28 6 0 1.279843 9.738280 0.655705 29 6 0 0.315425 10.527906 0.056547 30 6 0 -0.796427 10.886772 0.807896 31 6 0 -0.896778 10.445725 2.113914 32 1 0 4.015590 11.841421 6.094845 33 1 0 0.838759 12.610027 3.519917 34 1 0 0.919195 7.979467 5.321639 35 1 0 -2.207800 8.972062 4.139027 36 1 0 -2.743538 7.004375 8.934273 37 1 0 -1.027668 6.783466 10.475227 38 1 0 0.628462 5.771587 11.980923 39 1 0 3.192464 4.969982 8.626583 40 1 0 1.512540 5.966355 7.113637 41 1 0 1.953105 8.681975 2.395784 42 1 0 0.435086 10.851229 -0.970228 43 1 0 -1.586102 11.502931 0.395118 44 1 0 -0.929086 11.081867 4.838019 45 1 0 -0.242562 10.104482 6.144842 46 1 0 -0.482483 6.499397 3.616559 47 1 0 -2.255756 6.510077 3.627330 48 1 0 -1.374975 7.425230 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914181 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798645 0.000000 5 N 5.479533 3.876185 5.597431 2.845148 0.000000 6 N 5.970077 5.179576 6.199123 3.086728 1.352415 7 N 7.663403 5.329618 5.656420 4.499100 2.188530 8 N 2.551466 5.245290 7.418375 2.767773 4.372230 9 N 9.342498 12.663208 13.171321 9.010967 10.137913 10 C 7.248536 5.844668 6.182426 4.066033 2.084225 11 C 6.630759 4.023474 5.252794 3.812420 1.343877 12 C 4.117085 2.997210 5.824926 2.421364 1.448712 13 C 4.044899 2.870169 4.881775 1.406733 2.498921 14 C 2.846838 2.994360 5.875191 2.438540 3.848910 15 C 3.698381 3.805326 5.595532 2.958522 5.056297 16 C 1.734964 4.217066 7.166450 2.939983 4.275580 17 C 1.718592 6.330217 9.533031 4.989465 5.950125 18 C 2.540229 6.337083 8.792239 4.087019 5.351449 19 C 8.188028 11.552836 12.274392 7.982235 9.146087 20 C 3.985085 7.619669 9.494323 4.760997 6.050209 21 C 4.700175 8.699639 10.843909 6.077271 7.035216 22 C 6.072747 9.922705 11.642658 6.961938 7.937296 23 C 6.758697 10.191701 11.229811 6.765846 7.979696 24 C 6.291635 9.292766 9.933278 5.614427 7.126010 25 C 4.977400 7.977482 8.994091 4.480355 6.111962 26 C 5.272510 2.370360 3.620481 2.359771 3.015003 27 C 6.427279 3.618835 2.345969 2.653305 3.658094 28 C 7.589750 4.070819 1.345819 4.036194 4.670665 29 C 7.834298 3.614143 2.349607 4.947248 5.142535 30 C 6.921654 2.343918 3.605512 4.796238 4.704773 31 C 5.608291 1.357258 4.059555 3.682649 3.676433 32 H 8.034988 6.918921 6.829391 4.790681 3.126245 33 H 6.814289 3.423947 5.054590 4.302664 2.133599 34 H 4.124325 4.773495 5.744498 0.976916 3.230540 35 H 2.846439 2.277198 6.219661 3.354741 4.118791 36 H 2.454006 7.243092 10.611571 6.052378 6.878327 37 H 4.423930 8.705102 11.367157 6.577076 7.286652 38 H 6.769688 10.780662 12.688332 7.981422 8.782774 39 H 7.115334 9.735535 9.776743 5.801474 7.451356 40 H 4.919010 7.365026 7.989436 3.635209 5.619681 41 H 6.570230 4.507461 2.584973 2.259645 3.776473 42 H 8.865951 4.503254 2.590041 5.990108 6.109926 43 H 7.357150 2.554438 4.505876 5.762696 5.431494 44 H 4.185166 2.295239 6.140513 3.358887 2.074061 45 H 3.535625 3.823143 6.767166 2.724137 2.043197 46 H 4.195017 4.643156 5.469549 2.620237 5.177940 47 H 3.434869 4.389690 6.570523 3.938311 5.960682 48 H 4.593021 3.474042 4.882166 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439488 6.426924 0.000000 9 N 9.144508 11.228495 7.628648 0.000000 10 C 1.317482 1.358406 5.731759 9.911913 0.000000 11 C 2.200812 1.319075 5.662715 11.307412 2.087384 12 C 2.438696 3.602767 3.364964 10.019695 3.476148 13 C 3.302528 4.417278 2.968435 10.002860 4.296659 14 C 4.614011 5.899769 2.476772 10.046218 5.732267 15 C 5.742558 6.936211 3.180538 10.374233 6.786781 16 C 4.724148 6.439221 1.300447 8.885830 5.993810 17 C 6.059982 8.063325 2.302774 7.749629 7.372336 18 C 5.255855 7.376204 1.381629 6.857403 6.558253 19 C 8.219228 10.361548 6.488547 1.157307 9.072145 20 C 5.629142 7.863267 2.467351 5.383864 6.848484 21 C 6.532328 8.778762 3.729628 4.825811 7.706473 22 C 7.247124 9.492266 4.874527 3.504984 8.312779 23 C 7.167475 9.375347 5.086740 2.591423 8.141073 24 C 6.351803 8.520961 4.254073 3.506079 7.329254 25 C 5.530170 7.726093 2.875810 4.827495 6.642004 26 C 4.028882 4.377163 4.428326 11.341599 4.662741 27 C 4.402957 4.488231 5.190648 11.520689 4.788668 28 C 5.485124 5.063764 6.536612 12.836567 5.635138 29 C 6.175028 5.519186 7.206666 13.918820 6.306757 30 C 5.915145 5.425257 6.682979 13.780659 6.211380 31 C 4.909173 4.872596 5.357295 12.556620 5.437314 32 H 2.098146 2.150840 6.352803 9.612494 1.081002 33 H 3.229708 2.145554 6.158296 12.254456 3.146472 34 H 3.240285 5.024773 1.926591 8.153870 4.379506 35 H 5.091813 6.134264 3.316791 10.937734 6.148443 36 H 6.934156 8.957849 3.345121 7.701201 8.231052 37 H 6.902330 9.100776 4.065610 5.629546 8.100353 38 H 8.074656 10.298562 5.830893 3.486539 9.107564 39 H 6.608402 8.666929 4.894242 3.488627 7.466139 40 H 5.124925 7.217418 2.531488 5.640640 6.215216 41 H 4.196915 4.556778 4.942399 10.723181 4.594481 42 H 7.120798 6.243620 8.279353 14.921382 7.130497 43 H 6.708263 6.092758 7.438249 14.686550 6.977189 44 H 3.264806 3.956933 4.075641 10.947781 4.120872 45 H 2.523660 4.182059 2.755771 9.192120 3.748617 46 H 5.638685 6.963334 3.005671 9.656896 6.667037 47 H 6.640035 7.924741 3.473653 10.551840 7.746006 48 H 6.091834 6.952068 4.187249 11.338788 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896310 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237845 4.808644 4.825712 3.916773 4.665455 18 C 6.683511 4.390953 4.276060 3.673054 4.351100 19 C 10.353761 8.949637 8.925083 8.920535 9.277459 20 C 7.387536 5.362549 5.286354 4.937426 5.489198 21 C 8.365401 6.396218 6.523615 6.143410 6.775220 22 C 9.237261 7.470452 7.588004 7.340629 7.892500 23 C 9.237436 7.659367 7.622363 7.539141 7.942418 24 C 8.361348 6.822359 6.597992 6.600064 6.885398 25 C 7.393836 5.630883 5.346531 5.240360 5.574694 26 C 3.312237 2.515428 1.525467 2.537261 2.998425 27 C 3.733268 3.583270 2.536151 3.621076 3.663087 28 C 4.392409 4.718429 3.805988 4.763872 4.652940 29 C 4.696471 5.075807 4.348174 5.118548 5.093223 30 C 4.363309 4.385912 3.844229 4.417130 4.635796 31 C 3.673413 3.103701 2.557324 3.122600 3.616079 32 H 3.130963 4.462805 5.222109 6.635887 7.636986 33 H 1.080384 2.861605 3.594202 4.875569 5.920579 34 H 4.389712 2.661073 1.930695 2.485966 3.081559 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161059 5.769762 5.885210 4.952577 5.662035 37 H 8.607019 6.548240 6.812049 6.305746 7.047741 38 H 10.069893 8.328737 8.547229 8.269712 8.869810 39 H 8.610234 7.278835 6.939952 7.076446 7.228424 40 H 6.852077 5.148885 4.634667 4.618811 4.803973 41 H 4.024900 3.829149 2.732845 3.865112 3.816755 42 H 5.526602 6.122713 5.430973 6.168526 6.056242 43 H 5.006314 5.062279 4.689683 5.088593 5.346706 44 H 2.723268 1.089737 2.184722 2.814957 4.226703 45 H 3.298486 1.089316 2.176825 2.736656 4.182306 46 H 6.074402 4.221435 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512070 2.171571 1.091891 48 H 5.883474 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763132 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877804 7.244400 6.563978 10.535788 7.381048 28 C 6.127380 8.531600 7.912613 11.871851 8.758439 29 C 6.575979 8.989110 8.555119 12.914867 9.551436 30 C 5.869777 8.217964 7.963218 12.726329 9.094279 31 C 4.530916 6.860419 6.611954 11.482046 7.765374 32 H 6.779011 7.973439 7.071318 8.866916 7.150484 33 H 5.740638 7.649372 7.230132 11.270871 8.083599 34 H 2.445986 4.195750 3.181164 7.097614 3.785461 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900494 7.147469 6.293477 9.781190 6.924265 42 H 7.639223 10.054428 9.630718 13.933064 10.621334 43 H 6.510208 8.773487 8.659132 13.614185 9.865133 44 H 3.389485 5.162159 5.012137 9.861798 6.124740 45 H 2.567883 3.954270 3.546392 8.108500 4.479397 46 H 2.769445 4.792776 4.198938 8.597085 5.102492 47 H 2.685318 4.465101 4.391719 9.445852 5.586999 48 H 3.436883 5.698988 5.407391 10.257723 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384502 0.000000 26 C 8.033787 9.073300 9.029011 7.928256 6.721057 27 C 8.705569 9.613126 9.370696 8.156612 7.073579 28 C 10.085686 10.994666 10.729913 9.494975 8.434868 29 C 10.841102 11.849041 11.710620 10.531128 9.390510 30 C 10.317592 11.424342 11.447890 10.363314 9.135144 31 C 8.963812 10.093233 10.176063 9.142609 7.883895 32 H 7.917774 8.355855 8.079507 7.322035 6.826669 33 H 9.088055 10.045301 10.103809 9.211390 8.163279 34 H 5.109476 5.999514 5.842553 4.729554 3.542723 35 H 6.797257 8.065739 8.394293 7.543090 6.170714 36 H 2.929105 4.246168 5.260310 5.270965 4.275006 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267710 9.061024 8.686970 7.420008 6.437865 42 H 11.917886 12.915125 12.748392 11.548513 10.429296 43 H 11.041053 12.199892 12.307097 11.269274 10.008629 44 H 7.079176 8.231564 8.542476 7.773656 6.544805 45 H 5.410676 6.504533 6.799872 6.087483 4.905361 46 H 6.455639 7.444968 7.325080 6.171731 4.940329 47 H 6.781536 7.939882 8.095323 7.133444 5.819769 48 H 7.837395 8.942283 8.944831 7.837700 6.554654 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621134 6.441409 7.202609 7.212398 33 H 3.159442 3.675156 4.079853 4.074806 3.605343 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988415 5.045192 4.093229 36 H 7.308968 8.319974 9.601902 10.029284 9.214241 37 H 8.332954 9.145114 10.510878 11.152293 10.504660 38 H 10.048694 10.634214 12.017467 12.841780 12.370609 39 H 8.152572 8.197102 9.483126 10.611946 10.585439 40 H 5.907086 6.143062 7.482410 8.487836 8.324914 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319670 3.649359 4.728934 5.435001 5.218832 47 H 4.008402 4.724706 5.634919 5.958558 5.406876 48 H 2.672287 3.194734 3.928172 4.238160 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110167 4.160921 0.000000 34 H 4.435052 5.010010 4.969382 0.000000 35 H 2.826932 7.126642 4.785354 3.487393 0.000000 36 H 7.859434 8.783233 8.577379 5.236176 5.210872 37 H 9.129120 8.378849 9.263299 5.637390 6.806622 38 H 11.024146 9.108317 10.881044 7.021775 8.932119 39 H 9.440366 7.369119 9.486214 5.014719 8.081934 40 H 7.132096 6.466808 7.583349 2.759698 5.632363 41 H 3.363346 5.283843 4.234978 3.181684 4.520639 42 H 3.383818 7.982214 4.839187 6.933179 6.051496 43 H 2.132395 7.998775 4.107308 6.554534 4.561651 44 H 2.797583 5.158134 2.682898 3.643476 2.564172 45 H 4.097905 4.599056 3.786455 2.557934 3.027842 46 H 4.243004 7.410249 6.252586 2.657557 3.060027 47 H 4.430189 8.593116 6.840830 3.887171 2.515056 48 H 3.071193 7.888893 5.748354 3.758141 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818546 10.104451 7.357836 5.461394 42 H 11.090584 12.234574 13.913032 11.588398 9.506407 43 H 9.720794 11.144227 13.114247 11.544311 9.240874 44 H 6.057844 7.089717 9.035823 8.288276 6.108064 45 H 4.862764 5.513418 7.320690 6.657441 4.598156 46 H 5.800470 6.886164 8.469150 6.398804 4.061257 47 H 5.352187 6.962517 8.868292 7.552981 5.162366 48 H 6.692189 8.111071 9.929701 8.105359 5.719464 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490849 6.388974 6.052356 4.763450 4.409809 47 H 4.893706 6.871955 5.985334 4.911933 4.828101 48 H 3.557461 5.133452 4.547520 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300800 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712426028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 -0.000017 0.000019 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000525 0.000000030 2 9 0.000000395 0.000000875 0.000000514 3 9 -0.000000107 0.000000520 -0.000000020 4 8 -0.000000070 -0.000000044 0.000000070 5 7 0.000000248 0.000000491 0.000000586 6 7 0.000000720 -0.000000573 0.000000250 7 7 0.000000393 0.000000233 0.000000969 8 7 -0.000000230 -0.000000035 0.000000005 9 7 -0.000000534 -0.000001781 -0.000000980 10 6 0.000000803 -0.000001001 0.000000298 11 6 0.000001057 -0.000000664 -0.000000006 12 6 0.000000170 -0.000000095 0.000000421 13 6 0.000000201 0.000000655 0.000000097 14 6 -0.000000083 0.000000396 0.000000185 15 6 -0.000000328 0.000000720 -0.000000134 16 6 -0.000000249 0.000000347 -0.000000050 17 6 -0.000000098 0.000000137 -0.000000118 18 6 -0.000000106 -0.000000222 -0.000000305 19 6 -0.000000345 -0.000001588 -0.000000703 20 6 -0.000000233 -0.000000492 -0.000000281 21 6 -0.000000152 -0.000000715 -0.000000408 22 6 -0.000000116 -0.000001055 -0.000000527 23 6 -0.000000524 -0.000001100 -0.000000646 24 6 -0.000000514 -0.000000971 -0.000000707 25 6 -0.000000263 -0.000000721 -0.000000462 26 6 -0.000000012 0.000000507 0.000000212 27 6 0.000000029 0.000000426 0.000000002 28 6 -0.000000086 0.000000606 0.000000334 29 6 0.000000087 0.000000958 0.000000253 30 6 0.000000272 0.000001013 0.000000430 31 6 0.000000136 0.000000822 0.000000555 32 1 0.000000722 -0.000000784 0.000000365 33 1 0.000000739 0.000000202 0.000000678 34 1 -0.000000120 -0.000000081 -0.000000168 35 1 -0.000000050 0.000000780 0.000000194 36 1 -0.000000075 0.000000037 -0.000000063 37 1 -0.000000073 -0.000000533 -0.000000201 38 1 -0.000000167 -0.000001145 -0.000000486 39 1 -0.000000542 -0.000001159 -0.000000767 40 1 -0.000000450 -0.000000544 -0.000000489 41 1 -0.000000163 0.000000229 -0.000000095 42 1 0.000000085 0.000001077 0.000000403 43 1 0.000000293 0.000001253 0.000000608 44 1 0.000000462 0.000000358 0.000000476 45 1 0.000000381 0.000000005 0.000000292 46 1 -0.000000558 0.000000477 -0.000000323 47 1 -0.000000542 0.000000805 -0.000000199 48 1 -0.000000397 0.000000845 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000073 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 44 DE= 1.77D-11 DEPred=-2.06D-11 R=-8.59D-01 Trust test=-8.59D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00248 0.00295 0.00342 0.00381 0.00792 Eigenvalues --- 0.00972 0.01075 0.01297 0.01428 0.01645 Eigenvalues --- 0.01815 0.01895 0.02040 0.02115 0.02124 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02259 0.02263 0.02267 Eigenvalues --- 0.02279 0.02296 0.02301 0.02329 0.02436 Eigenvalues --- 0.02499 0.02508 0.02768 0.03251 0.04393 Eigenvalues --- 0.04672 0.04936 0.05165 0.05430 0.05525 Eigenvalues --- 0.05609 0.05989 0.06700 0.06747 0.07101 Eigenvalues --- 0.07345 0.08501 0.08511 0.09541 0.12676 Eigenvalues --- 0.15176 0.15635 0.15790 0.15976 0.15989 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16027 0.16073 0.16237 0.17208 0.17326 Eigenvalues --- 0.18829 0.19374 0.21052 0.22037 0.22054 Eigenvalues --- 0.22553 0.23029 0.23266 0.23349 0.23701 Eigenvalues --- 0.24126 0.24533 0.24781 0.24923 0.24990 Eigenvalues --- 0.25008 0.25366 0.25753 0.25868 0.26399 Eigenvalues --- 0.27719 0.29198 0.29582 0.30233 0.30536 Eigenvalues --- 0.32461 0.33115 0.33941 0.34558 0.34657 Eigenvalues --- 0.34717 0.34920 0.34960 0.35064 0.35494 Eigenvalues --- 0.35534 0.35569 0.35596 0.35603 0.35694 Eigenvalues --- 0.35792 0.35945 0.36051 0.36254 0.36415 Eigenvalues --- 0.38715 0.40491 0.40582 0.42465 0.42744 Eigenvalues --- 0.43209 0.43618 0.45883 0.46113 0.46706 Eigenvalues --- 0.47072 0.47244 0.47277 0.47675 0.47806 Eigenvalues --- 0.48365 0.48684 0.49820 0.51905 0.52196 Eigenvalues --- 0.52717 0.53186 0.54017 0.55864 0.59954 Eigenvalues --- 0.64449 0.66970 1.30819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.26525443D-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= 2.48309816D-03 Quartic linear search produced a step of -0.69530. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 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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=-2.691017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926595 6.672197 2 9 0 -1.993576 10.817245 2.821831 3 9 0 2.363535 9.382179 -0.058466 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126392 11.195087 5.090716 6 7 0 2.138372 10.916537 5.943555 7 7 0 2.709316 12.614132 4.570786 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767687 4.254631 11.992273 10 6 0 3.059559 11.790698 5.592820 11 6 0 1.488260 12.206432 4.283104 12 6 0 -0.102289 10.427910 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366096 7.115844 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193308 7.229894 8.033600 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984734 4.723063 11.280292 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114405 6.372624 10.060453 22 6 0 0.817948 5.811159 10.914694 23 6 0 2.013823 5.303020 10.398437 24 6 0 2.264753 5.363712 9.025167 25 6 0 1.323237 5.924348 8.178953 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176734 9.297964 1.963410 28 6 0 1.279851 9.738287 0.655709 29 6 0 0.315429 10.527905 0.056546 30 6 0 -0.796428 10.886763 0.807891 31 6 0 -0.896780 10.445717 2.113910 32 1 0 4.015562 11.841459 6.094862 33 1 0 0.838747 12.610024 3.519903 34 1 0 0.919198 7.979473 5.321642 35 1 0 -2.207798 8.972047 4.139017 36 1 0 -2.743524 7.004419 8.934288 37 1 0 -1.027629 6.783534 10.475237 38 1 0 0.628496 5.771637 11.980928 39 1 0 3.192423 4.969891 8.626565 40 1 0 1.512505 5.966283 7.113624 41 1 0 1.953116 8.681990 2.395791 42 1 0 0.435090 10.851226 -0.970229 43 1 0 -1.586106 11.502915 0.395110 44 1 0 -0.929101 11.081865 4.838013 45 1 0 -0.242574 10.104488 6.144840 46 1 0 -0.482458 6.499392 3.616573 47 1 0 -2.255730 6.510060 3.627331 48 1 0 -1.374947 7.425212 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479503 3.876185 5.597431 2.845147 0.000000 6 N 5.970046 5.179577 6.199129 3.086730 1.352415 7 N 7.663373 5.329620 5.656417 4.499095 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372240 9 N 9.342498 12.663217 13.171321 9.010970 10.137941 10 C 7.248504 5.844670 6.182430 4.066032 2.084225 11 C 6.630731 4.023474 5.252784 3.812413 1.343877 12 C 4.117057 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848911 15 C 3.698399 3.805331 5.595535 2.958520 5.056296 16 C 1.734963 4.217062 7.166451 2.939983 4.275576 17 C 1.718592 6.330206 9.533031 4.989461 5.950104 18 C 2.540229 6.337081 8.792239 4.087017 5.351446 19 C 8.188028 11.552844 12.274392 7.982238 9.146113 20 C 3.985085 7.619670 9.494323 4.760997 6.050217 21 C 4.700176 8.699632 10.843898 6.077259 7.035198 22 C 6.072748 9.922701 11.642649 6.961928 7.937288 23 C 6.758696 10.191706 11.229811 6.765848 7.979717 24 C 6.291633 9.292780 9.933289 5.614443 7.126058 25 C 4.977398 7.977496 8.994102 4.480373 6.112008 26 C 5.272502 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704773 31 C 5.608279 1.357258 4.059555 3.682649 3.676433 32 H 8.034956 6.918923 6.829399 4.790682 3.126245 33 H 6.814264 3.423948 5.054570 4.302654 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219659 3.354741 4.118794 36 H 2.454006 7.243079 10.611570 6.052372 6.878299 37 H 4.423932 8.705084 11.367138 6.577054 7.286609 38 H 6.769690 10.780652 12.688316 7.981406 8.782751 39 H 7.115332 9.735557 9.776763 5.801501 7.451427 40 H 4.919006 7.365047 7.989460 3.635247 5.619753 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357139 2.554438 4.505876 5.762696 5.431494 44 H 4.185134 2.295238 6.140513 3.358886 2.074062 45 H 3.535592 3.823143 6.767166 2.724135 2.043196 46 H 4.195034 4.643161 5.469557 2.620236 5.177939 47 H 3.434900 4.389692 6.570524 3.938311 5.960682 48 H 4.593038 3.474050 4.882164 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144542 11.228530 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307441 2.087384 12 C 2.438696 3.602768 3.364973 10.019716 3.476148 13 C 3.302530 4.417276 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936209 3.180525 10.374210 6.786779 16 C 4.724144 6.439216 1.300447 8.885830 5.993805 17 C 6.059957 8.063301 2.302774 7.749628 7.372310 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219259 10.361579 6.488546 1.157307 9.072178 20 C 5.629149 7.863274 2.467350 5.383864 6.848491 21 C 6.532304 8.778740 3.729626 4.825811 7.706447 22 C 7.247112 9.492254 4.874525 3.504984 8.312765 23 C 7.167500 9.375372 5.086739 2.591423 8.141099 24 C 6.351863 8.521018 4.254074 3.506079 7.329317 25 C 5.530226 7.726143 2.875812 4.827494 6.642060 26 C 4.028885 4.377162 4.428328 11.341604 4.662743 27 C 4.402962 4.488228 5.190650 11.520691 4.788671 28 C 5.485130 5.063762 6.536613 12.836569 5.635141 29 C 6.175033 5.519185 7.206667 13.918823 6.306760 30 C 5.915148 5.425258 6.682980 13.780665 6.211383 31 C 4.909176 4.872596 5.357297 12.556627 5.437316 32 H 2.098146 2.150840 6.352813 9.612536 1.081002 33 H 3.229708 2.145554 6.158303 12.254483 3.146472 34 H 3.240294 5.024776 1.926593 8.153874 4.379512 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934123 8.957818 3.345121 7.701200 8.231018 37 H 6.902276 9.100724 4.065605 5.629547 8.100296 38 H 8.074626 10.298532 5.830890 3.486540 9.107529 39 H 6.608491 8.667015 4.894244 3.488627 7.466236 40 H 5.125015 7.217498 2.531492 5.640640 6.215307 41 H 4.196921 4.556773 4.942401 10.723182 4.594483 42 H 7.120803 6.243619 8.279354 14.921385 7.130501 43 H 6.708265 6.092760 7.438250 14.686556 6.977192 44 H 3.264805 3.956935 4.075649 10.947803 4.120872 45 H 2.523656 4.182059 2.755783 9.192143 3.748615 46 H 5.638684 6.963332 3.005653 9.656864 6.667035 47 H 6.640035 7.924739 3.473640 10.551813 7.746005 48 H 6.091834 6.952065 4.187238 11.338763 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808625 4.825705 3.916773 4.665463 18 C 6.683507 4.390951 4.276058 3.673052 4.351095 19 C 10.353787 8.949656 8.925089 8.920532 9.277438 20 C 7.387542 5.362556 5.286356 4.937424 5.489186 21 C 8.365383 6.396205 6.523605 6.143406 6.775214 22 C 9.237253 7.470447 7.587997 7.340625 7.892489 23 C 9.237458 7.659383 7.622368 7.539138 7.942398 24 C 8.361395 6.822394 6.598009 6.600063 6.885371 25 C 7.393880 5.630917 5.346549 5.240359 5.574669 26 C 3.312231 2.515428 1.525467 2.537261 2.998427 27 C 3.733258 3.583270 2.536151 3.621077 3.663089 28 C 4.392400 4.718428 3.805988 4.763872 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222110 6.635888 7.636985 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389713 2.661078 1.930696 2.485963 3.081548 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161033 5.769739 5.885201 4.952577 5.662046 37 H 8.606976 6.548207 6.812029 6.305740 7.047743 38 H 10.069870 8.328721 8.547216 8.269707 8.869803 39 H 8.610305 7.278886 6.939978 7.076447 7.228392 40 H 6.852145 5.148940 4.634699 4.618812 4.803940 41 H 4.024890 3.829149 2.732846 3.865113 3.816755 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006312 5.062278 4.689683 5.088593 5.346712 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074398 4.221434 2.782926 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877804 7.244398 6.563977 10.535790 7.381049 28 C 6.127380 8.531597 7.912613 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914870 9.551437 30 C 5.869775 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779007 7.973413 7.071312 8.866953 7.150491 33 H 5.740633 7.649355 7.230130 11.270895 8.083606 34 H 2.445984 4.195745 3.181162 7.097617 3.785462 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773479 8.659130 13.614190 9.865133 44 H 3.389479 5.162139 5.012134 9.861817 6.124746 45 H 2.567878 3.954247 3.546389 8.108521 4.479405 46 H 2.769444 4.792782 4.198929 8.597055 5.102474 47 H 2.685321 4.465116 4.391716 9.445827 5.586987 48 H 3.436883 5.698995 5.407386 10.257700 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928270 6.721072 27 C 8.705559 9.613117 9.370697 8.156625 7.073593 28 C 10.085676 10.994657 10.729914 9.494987 8.434881 29 C 10.841092 11.849034 11.710622 10.531140 9.390522 30 C 10.317583 11.424335 11.447893 10.363327 9.135157 31 C 8.963803 10.093227 10.176067 9.142623 7.883908 32 H 7.917746 8.355839 8.079536 7.322105 6.826731 33 H 9.088040 10.045295 10.103829 9.211432 8.163317 34 H 5.109465 5.999506 5.842555 4.729569 3.542741 35 H 6.797257 8.065740 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267699 9.061014 8.686971 7.420021 6.437879 42 H 11.917876 12.915117 12.748394 11.548525 10.429307 43 H 11.041044 12.199886 12.307101 11.269287 10.008641 44 H 7.079164 8.231560 8.542492 7.773689 6.544837 45 H 5.410662 6.504528 6.799890 6.087522 4.905400 46 H 6.455627 7.444951 7.325053 6.171696 4.940295 47 H 6.781535 7.939876 8.095301 7.133409 5.819736 48 H 7.837387 8.942271 8.944811 7.837674 6.554630 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621140 6.441416 7.202616 7.212403 33 H 3.159431 3.675139 4.079835 4.074791 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308961 8.319971 9.601899 10.029280 9.214234 37 H 8.332935 9.145095 10.510859 11.152275 10.504642 38 H 10.048681 10.634199 12.017452 12.841767 12.370597 39 H 8.152595 8.197124 9.483147 10.611967 10.585460 40 H 5.907112 6.143089 7.482433 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319676 3.649366 4.728942 5.435010 5.218841 47 H 4.008403 4.724706 5.634920 5.958560 5.406879 48 H 2.672289 3.194733 3.928172 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010018 4.969381 0.000000 35 H 2.826930 7.126645 4.785354 3.487392 0.000000 36 H 7.859425 8.783197 8.577357 5.236170 5.210872 37 H 9.129102 8.378787 9.263262 5.637370 6.806619 38 H 11.024134 9.108278 10.881024 7.021761 8.932119 39 H 9.440389 7.369228 9.486276 5.014743 8.081938 40 H 7.132120 6.466905 7.583408 2.759737 5.632367 41 H 3.363346 5.283849 4.234961 3.181685 4.520638 42 H 3.383818 7.982221 4.839172 6.933178 6.051492 43 H 2.132395 7.998780 4.107303 6.554534 4.561648 44 H 2.797583 5.158134 2.682904 3.643480 2.564175 45 H 4.097905 4.599053 3.786458 2.557940 3.027846 46 H 4.243011 7.410249 6.252580 2.657543 3.060027 47 H 4.430191 8.593116 6.840826 3.887162 2.515055 48 H 3.071199 7.888893 5.748349 3.758129 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818526 10.104435 7.357860 5.461423 42 H 11.090580 12.234555 13.913018 11.588418 9.506428 43 H 9.720785 11.144210 13.114236 11.544332 9.240894 44 H 6.057819 7.089686 9.035810 8.288324 6.108112 45 H 4.862736 5.513382 7.320674 6.657495 4.598215 46 H 5.800479 6.886161 8.469136 6.398761 4.061212 47 H 5.352207 6.962530 8.868292 7.552935 5.162318 48 H 6.692200 8.111070 9.929692 8.105326 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490854 6.388983 6.052364 4.763451 4.409806 47 H 4.893706 6.871957 5.985337 4.911934 4.828101 48 H 3.557456 5.133457 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713464735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000007 0.000013 -0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2202 1117. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000495 0.000000081 2 9 0.000000343 0.000000894 0.000000495 3 9 -0.000000152 0.000000543 0.000000046 4 8 -0.000000086 0.000000032 -0.000000046 5 7 0.000000485 -0.000000083 0.000000583 6 7 0.000000536 -0.000000496 0.000000152 7 7 0.000000824 -0.000000270 0.000000623 8 7 -0.000000199 -0.000000083 -0.000000112 9 7 -0.000000533 -0.000001821 -0.000000991 10 6 0.000000664 -0.000000586 0.000000386 11 6 0.000000662 -0.000000108 0.000000487 12 6 0.000000379 0.000000187 0.000000366 13 6 0.000000094 0.000000309 0.000000115 14 6 -0.000000101 0.000000512 0.000000049 15 6 -0.000000416 0.000000662 -0.000000165 16 6 -0.000000151 0.000000297 -0.000000015 17 6 -0.000000008 0.000000133 -0.000000060 18 6 -0.000000171 -0.000000188 -0.000000163 19 6 -0.000000235 -0.000001621 -0.000000591 20 6 -0.000000241 -0.000000487 -0.000000371 21 6 -0.000000175 -0.000000707 -0.000000414 22 6 -0.000000363 -0.000000978 -0.000000445 23 6 -0.000000443 -0.000001150 -0.000000715 24 6 -0.000000430 -0.000000988 -0.000000801 25 6 -0.000000406 -0.000000602 -0.000000465 26 6 0.000000097 0.000000516 0.000000192 27 6 -0.000000056 0.000000446 0.000000109 28 6 0.000000029 0.000000594 0.000000147 29 6 0.000000085 0.000000931 0.000000320 30 6 0.000000182 0.000001015 0.000000455 31 6 0.000000140 0.000000822 0.000000483 32 1 0.000000712 -0.000000855 0.000000345 33 1 0.000000696 0.000000246 0.000000658 34 1 -0.000000114 -0.000000090 -0.000000122 35 1 0.000000026 0.000000766 0.000000231 36 1 -0.000000107 0.000000059 -0.000000075 37 1 -0.000000055 -0.000000581 -0.000000211 38 1 -0.000000170 -0.000001188 -0.000000467 39 1 -0.000000522 -0.000001130 -0.000000758 40 1 -0.000000416 -0.000000521 -0.000000484 41 1 -0.000000138 0.000000210 -0.000000066 42 1 0.000000102 0.000001074 0.000000377 43 1 0.000000303 0.000001242 0.000000609 44 1 0.000000470 0.000000352 0.000000500 45 1 0.000000357 -0.000000001 0.000000299 46 1 -0.000000520 0.000000490 -0.000000301 47 1 -0.000000511 0.000000838 -0.000000186 48 1 -0.000000405 0.000000868 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000039 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 45 DE= -3.32D-11 DEPred=-2.69D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00288 0.00343 0.00380 0.00794 Eigenvalues --- 0.00987 0.01083 0.01317 0.01426 0.01641 Eigenvalues --- 0.01816 0.01898 0.02038 0.02116 0.02124 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02260 0.02262 0.02266 Eigenvalues --- 0.02279 0.02297 0.02301 0.02329 0.02446 Eigenvalues --- 0.02498 0.02507 0.02749 0.03253 0.04396 Eigenvalues --- 0.04667 0.04935 0.05166 0.05429 0.05527 Eigenvalues --- 0.05609 0.05991 0.06702 0.06759 0.07107 Eigenvalues --- 0.07307 0.08511 0.08520 0.09534 0.12643 Eigenvalues --- 0.15200 0.15619 0.15793 0.15978 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16026 0.16069 0.16238 0.17224 0.17344 Eigenvalues --- 0.18828 0.19374 0.21010 0.22037 0.22038 Eigenvalues --- 0.22487 0.23028 0.23292 0.23353 0.23706 Eigenvalues --- 0.24132 0.24516 0.24777 0.24968 0.24992 Eigenvalues --- 0.25013 0.25406 0.25759 0.25870 0.26442 Eigenvalues --- 0.27688 0.29202 0.29579 0.30247 0.30513 Eigenvalues --- 0.32477 0.33121 0.33944 0.34557 0.34658 Eigenvalues --- 0.34717 0.34904 0.34962 0.35064 0.35492 Eigenvalues --- 0.35534 0.35568 0.35595 0.35605 0.35692 Eigenvalues --- 0.35790 0.35947 0.36054 0.36256 0.36419 Eigenvalues --- 0.38756 0.40474 0.40664 0.42421 0.42741 Eigenvalues --- 0.43235 0.43605 0.45873 0.46114 0.46704 Eigenvalues --- 0.47057 0.47233 0.47275 0.47669 0.47791 Eigenvalues --- 0.48368 0.48682 0.49770 0.51884 0.52178 Eigenvalues --- 0.52696 0.53153 0.54018 0.55885 0.59949 Eigenvalues --- 0.64512 0.66975 1.30865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.12336428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33093494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 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0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.195704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977355 7.926627 6.672212 2 9 0 -1.993577 10.817231 2.821824 3 9 0 2.363551 9.382182 -0.058457 4 8 0 1.085037 8.419798 4.465504 5 7 0 1.126388 11.195104 5.090701 6 7 0 2.138388 10.916553 5.943516 7 7 0 2.709284 12.614176 4.570760 8 7 0 -0.491437 7.381728 6.489793 9 7 0 3.767665 4.254572 11.992267 10 6 0 3.059556 11.790733 5.592775 11 6 0 1.488227 12.206465 4.283096 12 6 0 -0.102286 10.427914 5.114146 13 6 0 -0.055348 9.191511 4.177615 14 6 0 -1.350352 8.337801 4.372583 15 6 0 -1.366087 7.115840 3.443486 16 6 0 -1.476978 7.878983 5.802328 17 6 0 -2.193300 7.229923 8.033615 18 6 0 -0.873910 7.013876 7.765449 19 6 0 2.984717 4.723018 11.280290 20 6 0 0.121513 6.431384 8.682727 21 6 0 -0.114410 6.372608 10.060459 22 6 0 0.817938 5.811129 10.914697 23 6 0 2.013812 5.302991 10.398438 24 6 0 2.264748 5.363698 9.025170 25 6 0 1.323237 5.924348 8.178958 26 6 0 0.067501 9.650290 2.727968 27 6 0 1.176744 9.297966 1.963416 28 6 0 1.279862 9.738285 0.655713 29 6 0 0.315435 10.527892 0.056544 30 6 0 -0.796426 10.886746 0.807886 31 6 0 -0.896778 10.445706 2.113906 32 1 0 4.015569 11.841498 6.094800 33 1 0 0.838694 12.610060 3.519913 34 1 0 0.919204 7.979477 5.321648 35 1 0 -2.207791 8.972045 4.139019 36 1 0 -2.743515 7.004460 8.934306 37 1 0 -1.027634 6.783515 10.475244 38 1 0 0.628481 5.771595 11.980929 39 1 0 3.192417 4.969878 8.626566 40 1 0 1.512509 5.966293 7.113631 41 1 0 1.953130 8.682000 2.395802 42 1 0 0.435096 10.851210 -0.970232 43 1 0 -1.586108 11.502892 0.395100 44 1 0 -0.929106 11.081861 4.838016 45 1 0 -0.242560 10.104495 6.144841 46 1 0 -0.482448 6.499391 3.616588 47 1 0 -2.255720 6.510055 3.627346 48 1 0 -1.374938 7.425204 2.397061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914152 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479491 3.876180 5.597418 2.845154 0.000000 6 N 5.970049 5.179571 6.199086 3.086722 1.352415 7 N 7.663359 5.329605 5.656409 4.499118 2.188530 8 N 2.551466 5.245294 7.418379 2.767780 4.372259 9 N 9.342498 12.663232 13.171328 9.010981 10.137995 10 C 7.248503 5.844659 6.182392 4.066038 2.084225 11 C 6.630710 4.023462 5.252795 3.812438 1.343877 12 C 4.117041 2.997214 5.824923 2.421364 1.448713 13 C 4.044882 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994356 5.875195 2.438540 3.848911 15 C 3.698409 3.805326 5.595543 2.958519 5.056297 16 C 1.734963 4.217058 7.166454 2.939983 4.275580 17 C 1.718592 6.330200 9.533034 4.989460 5.950103 18 C 2.540229 6.337080 8.792242 4.087019 5.351460 19 C 8.188028 11.552857 12.274398 7.982248 9.146163 20 C 3.985085 7.619674 9.494327 4.761002 6.050243 21 C 4.700175 8.699643 10.843905 6.077268 7.035235 22 C 6.072747 9.922715 11.642657 6.961939 7.937333 23 C 6.758696 10.191717 11.229816 6.765857 7.979761 24 C 6.291634 9.292785 9.933290 5.614447 7.126093 25 C 4.977399 7.977497 8.994103 4.480375 6.112033 26 C 5.272497 2.370360 3.620481 2.359771 3.014996 27 C 6.427275 3.618835 2.345969 2.653306 3.658084 28 C 7.589747 4.070819 1.345819 4.036195 4.670653 29 C 7.834290 3.614143 2.349607 4.947249 5.142524 30 C 6.921638 2.343918 3.605512 4.796239 4.704765 31 C 5.608272 1.357258 4.059555 3.682649 3.676426 32 H 8.034961 6.918911 6.829346 4.790684 3.126245 33 H 6.814232 3.423934 5.054613 4.302687 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230559 35 H 2.846435 2.277191 6.219661 3.354741 4.118791 36 H 2.454006 7.243070 10.611573 6.052371 6.878295 37 H 4.423931 8.705099 11.367148 6.577064 7.286647 38 H 6.769689 10.780669 12.688326 7.981419 8.782801 39 H 7.115332 9.735559 9.776762 5.801504 7.451460 40 H 4.919007 7.365042 7.989456 3.635243 5.619768 41 H 6.570232 4.507461 2.584973 2.259646 3.776463 42 H 8.865943 4.503254 2.590041 5.990109 6.109914 43 H 7.357130 2.554438 4.505876 5.762696 5.431486 44 H 4.185105 2.295247 6.140517 3.358886 2.074061 45 H 3.535581 3.823153 6.767160 2.724131 2.043198 46 H 4.195045 4.643157 5.469566 2.620235 5.177942 47 H 3.434915 4.389686 6.570534 3.938309 5.960683 48 H 4.593046 3.474045 4.882175 3.364394 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439526 6.426960 0.000000 9 N 9.144612 11.228621 7.628648 0.000000 10 C 1.317482 1.358406 5.731799 9.912045 0.000000 11 C 2.200812 1.319075 5.662744 11.307509 2.087383 12 C 2.438697 3.602767 3.364981 10.019742 3.476148 13 C 3.302522 4.417282 2.968443 10.002879 4.296656 14 C 4.614012 5.899772 2.476770 10.046216 5.732269 15 C 5.742553 6.936216 3.180519 10.374195 6.786780 16 C 4.724155 6.439224 1.300447 8.885830 5.993817 17 C 6.059973 8.063304 2.302774 7.749628 7.372325 18 C 5.255879 7.376224 1.381629 6.857403 6.558279 19 C 8.219326 10.361662 6.488547 1.157307 9.072267 20 C 5.629192 7.863317 2.467350 5.383864 6.848541 21 C 6.532363 8.778794 3.729628 4.825812 7.706513 22 C 7.247178 9.492322 4.874527 3.504985 8.312843 23 C 7.167562 9.375444 5.086740 2.591423 8.141177 24 C 6.351910 8.521081 4.254072 3.506079 7.329381 25 C 5.530262 7.726191 2.875809 4.827495 6.642110 26 C 4.028864 4.377159 4.428332 11.341615 4.662726 27 C 4.402928 4.488225 5.190654 11.520701 4.788644 28 C 5.485093 5.063753 6.536616 12.836578 5.635108 29 C 6.175002 5.519170 7.206669 13.918833 6.306728 30 C 5.915126 5.425241 6.682982 13.780677 6.211358 31 C 4.909159 4.872584 5.357299 12.556639 5.437298 32 H 2.098146 2.150840 6.352847 9.612649 1.081002 33 H 3.229708 2.145554 6.158319 12.254543 3.146472 34 H 3.240300 5.024804 1.926597 8.153884 4.379531 35 H 5.091816 6.134260 3.316794 10.937739 6.148443 36 H 6.934139 8.957816 3.345121 7.701200 8.231031 37 H 6.902337 9.100774 4.065610 5.629547 8.100361 38 H 8.074700 10.298605 5.830893 3.486541 9.107615 39 H 6.608531 8.667080 4.894241 3.488626 7.466297 40 H 5.125034 7.217535 2.531486 5.640640 6.215340 41 H 4.196883 4.556778 4.942406 10.723190 4.594457 42 H 7.120771 6.243602 8.279356 14.921395 7.130467 43 H 6.708247 6.092740 7.438251 14.686569 6.977168 44 H 3.264809 3.956930 4.075649 10.947824 4.120872 45 H 2.523665 4.182059 2.755792 9.192165 3.748619 46 H 5.638679 6.963347 3.005646 9.656846 6.667039 47 H 6.640034 7.924745 3.473631 10.551790 7.746007 48 H 6.091824 6.952069 4.187233 11.338750 6.995368 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388760 1.551769 0.000000 14 C 4.799178 2.544831 1.563289 0.000000 15 C 5.896314 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976646 2.526550 1.506891 2.481697 17 C 7.237817 4.808616 4.825702 3.916773 4.665467 18 C 6.683521 4.390953 4.276060 3.673052 4.351092 19 C 10.353849 8.949680 8.925100 8.920533 9.277424 20 C 7.387572 5.362565 5.286361 4.937424 5.489178 21 C 8.365421 6.396223 6.523615 6.143409 6.775207 22 C 9.237302 7.470469 7.588009 7.340627 7.892479 23 C 9.237511 7.659403 7.622378 7.539138 7.942386 24 C 8.361442 6.822407 6.598013 6.600061 6.885358 25 C 7.393914 5.630924 5.346550 5.240356 5.574658 26 C 3.312237 2.515428 1.525467 2.537262 2.998429 27 C 3.733270 3.583267 2.536151 3.621080 3.663096 28 C 4.392407 4.718427 3.805988 4.763875 4.652949 29 C 4.696466 5.075808 4.348174 5.118548 5.093229 30 C 4.363300 4.385914 3.844229 4.417129 4.635799 31 C 3.673406 3.103704 2.557324 3.122598 3.616081 32 H 3.130963 4.462805 5.222106 6.635890 7.636984 33 H 1.080384 2.861604 3.594211 4.875569 5.920587 34 H 4.389739 2.661079 1.930696 2.485961 3.081544 35 H 4.913530 2.739266 2.163947 1.091797 2.153539 36 H 8.161021 5.769728 5.885197 4.952577 5.662052 37 H 8.607011 6.548227 6.812042 6.305745 7.047738 38 H 10.069923 8.328748 8.547231 8.269711 8.869793 39 H 8.610354 7.278896 6.939981 7.076442 7.228377 40 H 6.852172 5.148938 4.634694 4.618805 4.803929 41 H 4.024906 3.829145 2.732845 3.865117 3.816765 42 H 5.526595 6.122713 5.430973 6.168527 6.056249 43 H 5.006303 5.062282 4.689683 5.088590 5.346708 44 H 2.723264 1.089737 2.184721 2.814951 4.226700 45 H 3.298484 1.089316 2.176824 2.736661 4.182307 46 H 6.074413 4.221434 2.782926 2.168995 1.091234 47 H 6.848082 4.711419 3.512071 2.171571 1.091891 48 H 5.883477 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027353 2.501027 3.716682 1.399021 22 C 5.973188 4.402404 3.771831 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542010 4.933575 3.763131 2.452426 2.418817 25 C 4.160550 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254542 5.763085 10.292249 6.769301 27 C 4.877807 7.244399 6.563980 10.535799 7.381053 28 C 6.127382 8.531598 7.912615 11.871861 8.758443 29 C 6.575979 8.989105 8.555119 12.914879 9.551440 30 C 5.869774 8.217954 7.963216 12.726345 9.094283 31 C 4.530911 6.860407 6.611953 11.482063 7.765379 32 H 6.779022 7.973436 7.071351 8.867059 7.150550 33 H 5.740631 7.649337 7.230135 11.270949 8.083627 34 H 2.445984 4.195745 3.181164 7.097626 3.785466 35 H 2.120252 4.266506 4.331819 9.798680 5.703148 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820591 2.742190 2.723910 4.581780 2.158159 38 H 6.859238 5.066602 4.644428 2.672501 3.401540 39 H 6.184049 5.870719 4.631897 2.673262 3.401413 40 H 3.783507 4.021958 2.686501 4.590662 2.147846 41 H 4.900500 7.147471 6.293481 9.781199 6.924270 42 H 7.639223 10.054424 9.630719 13.933075 10.621337 43 H 6.510203 8.773474 8.659130 13.614202 9.865136 44 H 3.389468 5.162118 5.012127 9.861836 6.124748 45 H 2.567880 3.954240 3.546392 8.108542 4.479414 46 H 2.769445 4.792788 4.198926 8.597038 5.102465 47 H 2.685321 4.465122 4.391712 9.445805 5.586976 48 H 3.436884 5.698999 5.407384 10.257688 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033786 9.073304 9.029023 7.928274 6.721073 27 C 8.705567 9.613127 9.370705 8.156628 7.073594 28 C 10.085684 10.994666 10.729921 9.494989 8.434881 29 C 10.841101 11.849044 11.710630 10.531143 9.390522 30 C 10.317592 11.424347 11.447902 10.363330 9.135157 31 C 8.963813 10.093239 10.176076 9.142627 7.883908 32 H 7.917824 8.355932 8.079629 7.322181 6.826788 33 H 9.088067 10.045333 10.103874 9.211473 8.163347 34 H 5.109473 5.999516 5.842563 4.729574 3.542743 35 H 6.797262 8.065745 8.394297 7.543092 6.170716 36 H 2.929105 4.246167 5.260308 5.270963 4.275005 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061023 8.686977 7.420024 6.437881 42 H 11.917884 12.915127 12.748401 11.548526 10.429307 43 H 11.041054 12.199898 12.307110 11.269290 10.008641 44 H 7.079174 8.231575 8.542506 7.773696 6.544837 45 H 5.410681 6.504550 6.799907 6.087531 4.905403 46 H 6.455617 7.444938 7.325037 6.171680 4.940283 47 H 6.781522 7.939859 8.095282 7.133391 5.819722 48 H 7.837382 8.942262 8.944800 7.837662 6.554621 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632423 5.621104 6.441372 7.202575 7.212372 33 H 3.159454 3.675177 4.079873 4.074819 3.605346 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761890 4.036651 4.988413 5.045189 4.093224 36 H 7.308959 8.319971 9.601899 10.029278 9.214229 37 H 8.332947 9.145106 10.510870 11.152286 10.504655 38 H 10.048695 10.634211 12.017464 12.841780 12.370612 39 H 8.152596 8.197125 9.483147 10.611966 10.585461 40 H 5.907108 6.143085 7.482429 8.487853 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737687 3.984999 4.916950 4.971744 4.037032 45 H 3.460848 4.488789 5.708100 6.128457 5.422341 46 H 3.319678 3.649373 4.728948 5.435012 5.218839 47 H 4.008405 4.724714 5.634927 5.958563 5.406877 48 H 2.672291 3.194741 3.928180 4.238166 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475099 0.000000 33 H 3.110168 4.160921 0.000000 34 H 4.435051 5.010034 4.969409 0.000000 35 H 2.826927 7.126643 4.785343 3.487391 0.000000 36 H 7.859420 8.783220 8.577332 5.236170 5.210871 37 H 9.129115 8.378865 9.263284 5.637380 6.806628 38 H 11.024150 9.108381 10.881065 7.021773 8.932126 39 H 9.440390 7.369300 9.486322 5.014746 8.081935 40 H 7.132114 6.466943 7.583433 2.759733 5.632361 41 H 3.363346 5.283812 4.235003 3.181684 4.520641 42 H 3.383818 7.982175 4.839199 6.933178 6.051492 43 H 2.132396 7.998751 4.107304 6.554533 4.561645 44 H 2.797591 5.158136 2.682891 3.643479 2.564168 45 H 4.097910 4.599059 3.786451 2.557937 3.027854 46 H 4.243009 7.410249 6.252602 2.657538 3.060027 47 H 4.430188 8.593118 6.840833 3.887158 2.515055 48 H 3.071196 7.888884 5.748364 3.758126 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282478 4.951335 4.297473 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818536 10.104445 7.357860 5.461421 42 H 11.090578 12.234567 13.913032 11.588418 9.506422 43 H 9.720778 11.144223 13.114252 11.544332 9.240887 44 H 6.057795 7.089698 9.035829 8.288330 6.108105 45 H 4.862726 5.513405 7.320700 6.657501 4.598209 46 H 5.800487 6.886154 8.469123 6.398744 4.061201 47 H 5.352216 6.962520 8.868274 7.552917 5.162306 48 H 6.692205 8.111068 9.929684 8.105313 5.719423 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970761 4.510923 0.000000 45 H 4.571634 7.186172 6.067962 1.770419 0.000000 46 H 3.490865 6.388985 6.052361 4.763447 4.409805 47 H 4.893716 6.871960 5.985333 4.911928 4.828104 48 H 3.557467 5.133459 4.547524 4.419069 4.744126 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724465 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4705653517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000028 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2928 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000449 0.000000051 2 9 0.000000324 0.000000926 0.000000576 3 9 -0.000000120 0.000000500 -0.000000003 4 8 -0.000000030 -0.000000022 0.000000018 5 7 0.000000449 -0.000000033 0.000000318 6 7 0.000000395 -0.000000234 0.000000483 7 7 0.000000824 -0.000000364 0.000000676 8 7 -0.000000210 0.000000081 -0.000000241 9 7 -0.000000448 -0.000001773 -0.000000881 10 6 0.000000860 -0.000000630 0.000000288 11 6 0.000000627 -0.000000143 0.000000518 12 6 0.000000388 0.000000037 0.000000277 13 6 -0.000000094 0.000000338 0.000000053 14 6 -0.000000085 0.000000575 0.000000106 15 6 -0.000000385 0.000000715 -0.000000112 16 6 -0.000000016 0.000000305 0.000000069 17 6 -0.000000237 0.000000001 -0.000000119 18 6 -0.000000109 -0.000000080 -0.000000265 19 6 -0.000000654 -0.000001457 -0.000001008 20 6 -0.000000219 -0.000000538 -0.000000297 21 6 -0.000000141 -0.000000757 -0.000000257 22 6 -0.000000029 -0.000001089 -0.000000577 23 6 -0.000000345 -0.000001170 -0.000000597 24 6 -0.000000466 -0.000001038 -0.000000425 25 6 -0.000000313 -0.000000700 -0.000000514 26 6 0.000000010 0.000000486 0.000000226 27 6 -0.000000036 0.000000391 0.000000074 28 6 -0.000000152 0.000000698 0.000000195 29 6 0.000000135 0.000000902 0.000000351 30 6 0.000000261 0.000001012 0.000000502 31 6 0.000000251 0.000000847 0.000000359 32 1 0.000000704 -0.000000839 0.000000366 33 1 0.000000718 0.000000248 0.000000662 34 1 -0.000000065 -0.000000149 -0.000000133 35 1 -0.000000017 0.000000737 0.000000225 36 1 -0.000000105 0.000000033 -0.000000083 37 1 -0.000000067 -0.000000543 -0.000000215 38 1 -0.000000178 -0.000001137 -0.000000512 39 1 -0.000000560 -0.000001105 -0.000000775 40 1 -0.000000439 -0.000000516 -0.000000525 41 1 -0.000000158 0.000000169 -0.000000089 42 1 0.000000083 0.000001070 0.000000411 43 1 0.000000318 0.000001260 0.000000618 44 1 0.000000496 0.000000408 0.000000493 45 1 0.000000380 -0.000000038 0.000000300 46 1 -0.000000528 0.000000472 -0.000000301 47 1 -0.000000525 0.000000824 -0.000000195 48 1 -0.000000398 0.000000871 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 46 DE= 9.55D-12 DEPred=-1.20D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00303 0.00323 0.00379 0.00794 Eigenvalues --- 0.00982 0.01086 0.01299 0.01426 0.01647 Eigenvalues --- 0.01817 0.01899 0.02039 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02216 0.02223 0.02228 Eigenvalues --- 0.02237 0.02240 0.02259 0.02263 0.02267 Eigenvalues --- 0.02279 0.02297 0.02301 0.02331 0.02443 Eigenvalues --- 0.02505 0.02509 0.02747 0.03250 0.04380 Eigenvalues --- 0.04684 0.04932 0.05165 0.05432 0.05527 Eigenvalues --- 0.05610 0.05984 0.06700 0.06743 0.07111 Eigenvalues --- 0.07299 0.08505 0.08513 0.09538 0.12670 Eigenvalues --- 0.15214 0.15602 0.15796 0.15976 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16026 0.16066 0.16242 0.17273 0.17337 Eigenvalues --- 0.18831 0.19381 0.20999 0.22038 0.22057 Eigenvalues --- 0.22584 0.23031 0.23279 0.23355 0.23704 Eigenvalues --- 0.24128 0.24525 0.24794 0.24968 0.24991 Eigenvalues --- 0.25011 0.25388 0.25749 0.25874 0.26432 Eigenvalues --- 0.27633 0.29206 0.29594 0.30242 0.30559 Eigenvalues --- 0.32472 0.33122 0.33936 0.34556 0.34659 Eigenvalues --- 0.34716 0.34908 0.34961 0.35065 0.35494 Eigenvalues --- 0.35534 0.35569 0.35597 0.35606 0.35690 Eigenvalues --- 0.35793 0.35949 0.36053 0.36252 0.36428 Eigenvalues --- 0.38694 0.40527 0.40601 0.42509 0.42739 Eigenvalues --- 0.43229 0.43616 0.45920 0.46114 0.46687 Eigenvalues --- 0.47048 0.47237 0.47277 0.47672 0.47790 Eigenvalues --- 0.48384 0.48686 0.49857 0.51909 0.52147 Eigenvalues --- 0.52726 0.53173 0.54029 0.55877 0.59930 Eigenvalues --- 0.64557 0.66972 1.30825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.93500849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51039767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92457 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00001 0.00001 -3.11523 D13 0.03497 0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56401 -0.00000 0.00000 -0.00002 -0.00002 -1.56403 D15 2.57673 -0.00000 0.00000 -0.00003 -0.00003 2.57670 D16 0.53669 -0.00000 0.00000 -0.00003 -0.00003 0.53667 D17 1.54651 -0.00000 0.00000 -0.00003 -0.00003 1.54648 D18 -0.59594 -0.00000 0.00000 -0.00003 -0.00003 -0.59598 D19 -2.63597 -0.00000 0.00000 -0.00003 -0.00003 -2.63601 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01286 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 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0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.198414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926583 6.672193 2 9 0 -1.993577 10.817248 2.821832 3 9 0 2.363531 9.382176 -0.058467 4 8 0 1.085028 8.419794 4.465497 5 7 0 1.126395 11.195082 5.090721 6 7 0 2.138367 10.916532 5.943568 7 7 0 2.709330 12.614116 4.570793 8 7 0 -0.491441 7.381730 6.489785 9 7 0 3.767694 4.254647 11.992273 10 6 0 3.059561 11.790687 5.592834 11 6 0 1.488273 12.206421 4.283105 12 6 0 -0.102290 10.427910 5.114147 13 6 0 -0.055356 9.191510 4.177612 14 6 0 -1.350362 8.337802 4.372576 15 6 0 -1.366103 7.115848 3.443470 16 6 0 -1.476987 7.878973 5.802318 17 6 0 -2.193310 7.229884 8.033596 18 6 0 -0.873915 7.013863 7.765436 19 6 0 2.984740 4.723075 11.280292 20 6 0 0.121514 6.431387 8.682718 21 6 0 -0.114405 6.372622 10.060451 22 6 0 0.817949 5.811162 10.914693 23 6 0 2.013827 5.303028 10.398436 24 6 0 2.264759 5.363723 9.025167 25 6 0 1.323241 5.924356 8.178952 26 6 0 0.067493 9.650293 2.727965 27 6 0 1.176731 9.297962 1.963409 28 6 0 1.279848 9.738285 0.655708 29 6 0 0.315427 10.527905 0.056546 30 6 0 -0.796429 10.886765 0.807892 31 6 0 -0.896781 10.445719 2.113910 32 1 0 4.015561 11.841446 6.094884 33 1 0 0.838768 12.610012 3.519896 34 1 0 0.919196 7.979473 5.321642 35 1 0 -2.207800 8.972051 4.139019 36 1 0 -2.743527 7.004405 8.934283 37 1 0 -1.027631 6.783528 10.475234 38 1 0 0.628496 5.771638 11.980926 39 1 0 3.192431 4.969907 8.626566 40 1 0 1.512510 5.966292 7.113623 41 1 0 1.953112 8.681987 2.395790 42 1 0 0.435088 10.851226 -0.970229 43 1 0 -1.586107 11.502919 0.395111 44 1 0 -0.929099 11.081869 4.838010 45 1 0 -0.242579 10.104488 6.144839 46 1 0 -0.482465 6.499395 3.616566 47 1 0 -2.255737 6.510064 3.627329 48 1 0 -1.374957 7.425219 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234055 4.798646 0.000000 5 N 5.479510 3.876188 5.597434 2.845144 0.000000 6 N 5.970047 5.179580 6.199143 3.086732 1.352415 7 N 7.663381 5.329627 5.656418 4.499087 2.188530 8 N 2.551466 5.245291 7.418373 2.767774 4.372234 9 N 9.342498 12.663213 13.171317 9.010966 10.137926 10 C 7.248507 5.844676 6.182442 4.066029 2.084225 11 C 6.630741 4.023481 5.252779 3.812404 1.343877 12 C 4.117066 2.997207 5.824927 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875191 2.438541 3.848910 15 C 3.698394 3.805328 5.595532 2.958522 5.056296 16 C 1.734963 4.217063 7.166450 2.939982 4.275576 17 C 1.718592 6.330210 9.533030 4.989460 5.950106 18 C 2.540229 6.337081 8.792237 4.087015 5.351442 19 C 8.188028 11.552840 12.274387 7.982234 9.146099 20 C 3.985085 7.619669 9.494320 4.760995 6.050209 21 C 4.700176 8.699631 10.843896 6.077257 7.035192 22 C 6.072748 9.922700 11.642646 6.961926 7.937279 23 C 6.758696 10.191704 11.229807 6.765845 7.979704 24 C 6.291634 9.292777 9.933284 5.614439 7.126043 25 C 4.977398 7.977494 8.994098 4.480368 6.111995 26 C 5.272504 2.370360 3.620481 2.359771 3.015006 27 C 6.427276 3.618835 2.345969 2.653306 3.658097 28 C 7.589747 4.070819 1.345819 4.036195 4.670669 29 C 7.834295 3.614143 2.349607 4.947249 5.142539 30 C 6.921648 2.343918 3.605512 4.796239 4.704778 31 C 5.608283 1.357258 4.059555 3.682649 3.676437 32 H 8.034956 6.918929 6.829417 4.790681 3.126245 33 H 6.814278 3.423956 5.054554 4.302643 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230542 35 H 2.846438 2.277196 6.219659 3.354741 4.118793 36 H 2.454006 7.243083 10.611569 6.052372 6.878302 37 H 4.423932 8.705084 11.367137 6.577053 7.286605 38 H 6.769690 10.780651 12.688314 7.981404 8.782743 39 H 7.115332 9.735553 9.776757 5.801496 7.451410 40 H 4.919007 7.365045 7.989454 3.635242 5.619739 41 H 6.570229 4.507461 2.584973 2.259647 3.776475 42 H 8.865947 4.503254 2.590041 5.990109 6.109931 43 H 7.357143 2.554438 4.505876 5.762696 5.431499 44 H 4.185149 2.295236 6.140510 3.358886 2.074062 45 H 3.535598 3.823139 6.767167 2.724137 2.043196 46 H 4.195030 4.643157 5.469551 2.620238 5.177937 47 H 3.434891 4.389691 6.570522 3.938312 5.960682 48 H 4.593033 3.474046 4.882165 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426923 0.000000 9 N 9.144521 11.228501 7.628647 0.000000 10 C 1.317482 1.358406 5.731758 9.911921 0.000000 11 C 2.200812 1.319075 5.662716 11.307421 2.087384 12 C 2.438696 3.602768 3.364972 10.019710 3.476148 13 C 3.302533 4.417274 2.968437 10.002863 4.296660 14 C 4.614011 5.899767 2.476771 10.046215 5.732266 15 C 5.742560 6.936206 3.180528 10.374217 6.786780 16 C 4.724140 6.439214 1.300447 8.885830 5.993802 17 C 6.059953 8.063302 2.302774 7.749628 7.372307 18 C 5.255842 7.376193 1.381629 6.857402 6.558238 19 C 8.219239 10.361552 6.488546 1.157307 9.072151 20 C 5.629136 7.863260 2.467351 5.383864 6.848475 21 C 6.532291 8.778728 3.729626 4.825811 7.706432 22 C 7.247096 9.492238 4.874525 3.504984 8.312745 23 C 7.167481 9.375348 5.086739 2.591423 8.141074 24 C 6.351843 8.520991 4.254074 3.506078 7.329290 25 C 5.530208 7.726121 2.875812 4.827494 6.642037 26 C 4.028893 4.377163 4.428326 11.341600 4.662749 27 C 4.402973 4.488228 5.190648 11.520687 4.788680 28 C 5.485142 5.063765 6.536611 12.836565 5.635153 29 C 6.175044 5.519191 7.206665 13.918819 6.306773 30 C 5.915157 5.425266 6.682979 13.780661 6.211394 31 C 4.909182 4.872603 5.357296 12.556623 5.437325 32 H 2.098146 2.150840 6.352801 9.612501 1.081002 33 H 3.229708 2.145554 6.158298 12.254465 3.146472 34 H 3.240291 5.024766 1.926591 8.153870 4.379505 35 H 5.091814 6.134267 3.316792 10.937735 6.148445 36 H 6.934119 8.957821 3.345121 7.701200 8.231015 37 H 6.902265 9.100717 4.065605 5.629547 8.100285 38 H 8.074611 10.298517 5.830890 3.486540 9.107510 39 H 6.608470 8.666984 4.894245 3.488626 7.466205 40 H 5.124997 7.217473 2.531493 5.640639 6.215283 41 H 4.196932 4.556769 4.942399 10.723178 4.594490 42 H 7.120815 6.243627 8.279352 14.921380 7.130515 43 H 6.708273 6.092770 7.438249 14.686552 6.977203 44 H 3.264804 3.956937 4.075652 10.947799 4.120873 45 H 2.523654 4.182059 2.755782 9.192139 3.748614 46 H 5.638687 6.963326 3.005659 9.656874 6.667035 47 H 6.640035 7.924737 3.473643 10.551821 7.746004 48 H 6.091840 6.952066 4.187241 11.338771 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563288 0.000000 15 C 5.896303 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976651 2.526551 1.506891 2.481697 17 C 7.237829 4.808630 4.825706 3.916773 4.665461 18 C 6.683504 4.390952 4.276058 3.673052 4.351096 19 C 10.353768 8.949651 8.925086 8.920532 9.277444 20 C 7.387533 5.362554 5.286354 4.937424 5.489190 21 C 8.365376 6.396205 6.523604 6.143406 6.775217 22 C 9.237242 7.470445 7.587995 7.340625 7.892494 23 C 9.237441 7.659379 7.622366 7.539138 7.942404 24 C 8.361376 6.822389 6.598005 6.600064 6.885378 25 C 7.393863 5.630913 5.346545 5.240360 5.574676 26 C 3.312230 2.515428 1.525467 2.537261 2.998426 27 C 3.733253 3.583270 2.536151 3.621076 3.663087 28 C 4.392396 4.718429 3.805988 4.763872 4.652941 29 C 4.696465 5.075807 4.348174 5.118547 5.093224 30 C 4.363309 4.385910 3.844229 4.417129 4.635798 31 C 3.673413 3.103700 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222112 6.635887 7.636987 33 H 1.080384 2.861607 3.594190 4.875565 5.920569 34 H 4.389704 2.661077 1.930696 2.485964 3.081553 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161040 5.769746 5.885203 4.952577 5.662044 37 H 8.606974 6.548208 6.812029 6.305739 7.047744 38 H 10.069861 8.328720 8.547215 8.269707 8.869807 39 H 8.610281 7.278879 6.939974 7.076448 7.228400 40 H 6.852126 5.148934 4.634695 4.618813 4.803948 41 H 4.024881 3.829150 2.732846 3.865112 3.816754 42 H 5.526596 6.122712 5.430972 6.168525 6.056243 43 H 5.006318 5.062278 4.689683 5.088592 5.346708 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298489 1.089316 2.176824 2.736654 4.182304 46 H 6.074391 4.221435 2.782925 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292235 6.769295 27 C 4.877804 7.244397 6.563975 10.535786 7.381046 28 C 6.127380 8.531597 7.912611 11.871849 8.758436 29 C 6.575978 8.989106 8.555116 12.914866 9.551435 30 C 5.869776 8.217960 7.963215 12.726330 9.094278 31 C 4.530914 6.860413 6.611952 11.482048 7.765374 32 H 6.779002 7.973406 7.071299 8.866920 7.150471 33 H 5.740636 7.649364 7.230130 11.270879 8.083600 34 H 2.445985 4.195745 3.181160 7.097613 3.785459 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401413 40 H 3.783512 4.021955 2.686501 4.590662 2.147846 41 H 4.900494 7.147466 6.293474 9.781187 6.924263 42 H 7.639222 10.054425 9.630716 13.933063 10.621332 43 H 6.510206 8.773482 8.659130 13.614187 9.865132 44 H 3.389486 5.162150 5.012139 9.861815 6.124749 45 H 2.567878 3.954252 3.546390 8.108519 4.479405 46 H 2.769444 4.792782 4.198933 8.597065 5.102481 47 H 2.685320 4.465112 4.391717 9.445833 5.586991 48 H 3.436883 5.698994 5.407388 10.257707 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073291 9.029011 7.928266 6.721069 27 C 8.705557 9.613115 9.370694 8.156621 7.073588 28 C 10.085674 10.994655 10.729911 9.494983 8.434877 29 C 10.841091 11.849032 11.710619 10.531136 9.390518 30 C 10.317582 11.424334 11.447891 10.363324 9.135154 31 C 8.963802 10.093226 10.176064 9.142620 7.883905 32 H 7.917726 8.355813 8.079506 7.322074 6.826704 33 H 9.088037 10.045288 10.103815 9.211415 8.163303 34 H 5.109463 5.999504 5.842552 4.729565 3.542736 35 H 6.797256 8.065738 8.394293 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267697 9.061012 8.686967 7.420016 6.437874 42 H 11.917875 12.915115 12.748391 11.548521 10.429304 43 H 11.041044 12.199885 12.307099 11.269284 10.008639 44 H 7.079168 8.231562 8.542491 7.773686 6.544836 45 H 5.410663 6.504528 6.799888 6.087519 4.905397 46 H 6.455633 7.444958 7.325062 6.171706 4.940305 47 H 6.781537 7.939879 8.095307 7.133416 5.819743 48 H 7.837391 8.942275 8.944817 7.837682 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632453 5.621152 6.441432 7.202632 7.212416 33 H 3.159424 3.675125 4.079821 4.074783 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308963 8.319970 9.601899 10.029281 9.214236 37 H 8.332935 9.145094 10.510858 11.152274 10.504642 38 H 10.048680 10.634198 12.017451 12.841765 12.370595 39 H 8.152590 8.197119 9.483142 10.611962 10.585456 40 H 5.907108 6.143083 7.482429 8.487854 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971733 4.037019 45 H 3.460847 4.488795 5.708104 6.128455 5.422335 46 H 3.319671 3.649360 4.728936 5.435003 5.218835 47 H 4.008403 4.724705 5.634919 5.958559 5.406877 48 H 2.672288 3.194733 3.928172 4.238161 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010011 4.969371 0.000000 35 H 2.826930 7.126644 4.785358 3.487393 0.000000 36 H 7.859428 8.783190 8.577369 5.236170 5.210872 37 H 9.129102 8.378770 9.263265 5.637369 6.806618 38 H 11.024133 9.108253 10.881020 7.021759 8.932117 39 H 9.440384 7.369193 9.486253 5.014739 8.081938 40 H 7.132116 6.466879 7.583391 2.759731 5.632367 41 H 3.363346 5.283860 4.234945 3.181685 4.520638 42 H 3.383818 7.982239 4.839164 6.933179 6.051494 43 H 2.132395 7.998793 4.107305 6.554534 4.561649 44 H 2.797580 5.158134 2.682909 3.643481 2.564175 45 H 4.097903 4.599052 3.786461 2.557941 3.027840 46 H 4.243006 7.410249 6.252570 2.657549 3.060027 47 H 4.430190 8.593115 6.840824 3.887165 2.515056 48 H 3.071195 7.888899 5.748343 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818525 10.104433 7.357854 5.461417 42 H 11.090581 12.234555 13.913017 11.588413 9.506423 43 H 9.720788 11.144210 13.114235 11.544328 9.240891 44 H 6.057831 7.089692 9.035812 8.288319 6.108109 45 H 4.862742 5.513384 7.320674 6.657491 4.598211 46 H 5.800479 6.886165 8.469143 6.398772 4.061223 47 H 5.352202 6.962530 8.868294 7.552945 5.162327 48 H 6.692197 8.111072 9.929696 8.105336 5.719442 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970749 4.510909 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490849 6.388977 6.052359 4.763452 4.409807 47 H 4.893704 6.871955 5.985335 4.911936 4.828099 48 H 3.557458 5.133454 4.547524 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715600813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000035 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2937 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2364 79. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000000533 0.000000167 2 9 0.000000303 0.000000904 0.000000474 3 9 -0.000000125 0.000000552 0.000000030 4 8 -0.000000104 0.000000013 -0.000000088 5 7 0.000000546 0.000000204 0.000000111 6 7 0.000000945 -0.000000846 0.000000560 7 7 0.000000216 -0.000000149 0.000000614 8 7 -0.000000115 -0.000000116 -0.000000136 9 7 -0.000000497 -0.000001900 -0.000000918 10 6 0.000000536 -0.000000749 0.000000258 11 6 0.000001033 0.000000238 0.000000481 12 6 0.000000122 -0.000000138 0.000000365 13 6 0.000000228 0.000000372 0.000000168 14 6 -0.000000157 0.000000334 0.000000105 15 6 -0.000000351 0.000000742 -0.000000138 16 6 -0.000000254 0.000000415 -0.000000172 17 6 -0.000000094 0.000000202 -0.000000090 18 6 -0.000000264 -0.000000247 0.000000007 19 6 -0.000000454 -0.000001434 -0.000000828 20 6 -0.000000213 -0.000000465 -0.000000349 21 6 -0.000000179 -0.000000635 -0.000000408 22 6 -0.000000212 -0.000001072 -0.000000504 23 6 -0.000000357 -0.000001231 -0.000000592 24 6 -0.000000420 -0.000000983 -0.000000641 25 6 -0.000000376 -0.000000651 -0.000000490 26 6 0.000000070 0.000000532 0.000000272 27 6 0.000000065 0.000000452 0.000000001 28 6 -0.000000030 0.000000594 0.000000218 29 6 0.000000070 0.000000930 0.000000307 30 6 0.000000223 0.000001015 0.000000386 31 6 0.000000111 0.000000856 0.000000459 32 1 0.000000712 -0.000000875 0.000000330 33 1 0.000000744 0.000000173 0.000000811 34 1 -0.000000169 -0.000000049 -0.000000160 35 1 0.000000014 0.000000752 0.000000217 36 1 -0.000000081 0.000000049 -0.000000086 37 1 -0.000000072 -0.000000599 -0.000000219 38 1 -0.000000200 -0.000001196 -0.000000492 39 1 -0.000000551 -0.000001130 -0.000000776 40 1 -0.000000422 -0.000000507 -0.000000513 41 1 -0.000000132 0.000000226 -0.000000058 42 1 0.000000093 0.000001072 0.000000398 43 1 0.000000299 0.000001231 0.000000614 44 1 0.000000489 0.000000362 0.000000494 45 1 0.000000381 0.000000058 0.000000390 46 1 -0.000000528 0.000000470 -0.000000304 47 1 -0.000000528 0.000000834 -0.000000192 48 1 -0.000000403 0.000000857 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000111 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 47 DE= 4.55D-12 DEPred=-2.20D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00299 0.00383 0.00438 0.00798 Eigenvalues --- 0.00986 0.01089 0.01322 0.01428 0.01642 Eigenvalues --- 0.01822 0.01907 0.02041 0.02122 0.02125 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02228 Eigenvalues --- 0.02238 0.02240 0.02260 0.02263 0.02267 Eigenvalues --- 0.02279 0.02299 0.02302 0.02331 0.02448 Eigenvalues --- 0.02508 0.02518 0.02750 0.03253 0.04406 Eigenvalues --- 0.04672 0.04947 0.05188 0.05426 0.05529 Eigenvalues --- 0.05610 0.06005 0.06707 0.06775 0.07075 Eigenvalues --- 0.07352 0.08512 0.08533 0.09553 0.12597 Eigenvalues --- 0.15287 0.15576 0.15795 0.15982 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16026 0.16066 0.16244 0.17232 0.17352 Eigenvalues --- 0.18883 0.19398 0.21058 0.22038 0.22061 Eigenvalues --- 0.22557 0.23029 0.23278 0.23427 0.23709 Eigenvalues --- 0.24128 0.24510 0.24775 0.24989 0.24997 Eigenvalues --- 0.25015 0.25431 0.25778 0.25891 0.26460 Eigenvalues --- 0.27611 0.29244 0.29575 0.30245 0.30527 Eigenvalues --- 0.32570 0.33118 0.34002 0.34559 0.34661 Eigenvalues --- 0.34717 0.34911 0.34970 0.35067 0.35496 Eigenvalues --- 0.35535 0.35570 0.35598 0.35606 0.35689 Eigenvalues --- 0.35793 0.35945 0.36052 0.36274 0.36429 Eigenvalues --- 0.38789 0.40429 0.40537 0.42502 0.42733 Eigenvalues --- 0.43178 0.43594 0.45855 0.46115 0.46691 Eigenvalues --- 0.47051 0.47262 0.47292 0.47654 0.47703 Eigenvalues --- 0.48397 0.48683 0.49809 0.51820 0.52283 Eigenvalues --- 0.52696 0.53099 0.54037 0.55880 0.59902 Eigenvalues --- 0.64585 0.67052 1.30780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.25558282D-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: 0.32531 0.67469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.239524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926612 6.672203 2 9 0 -1.993574 10.817240 2.821831 3 9 0 2.363541 9.382179 -0.058463 4 8 0 1.085035 8.419793 4.465500 5 7 0 1.126390 11.195095 5.090709 6 7 0 2.138383 10.916544 5.943532 7 7 0 2.709295 12.614159 4.570775 8 7 0 -0.491438 7.381725 6.489788 9 7 0 3.767675 4.254603 11.992272 10 6 0 3.059558 11.790718 5.592795 11 6 0 1.488239 12.206452 4.283103 12 6 0 -0.102286 10.427909 5.114148 13 6 0 -0.055349 9.191508 4.177613 14 6 0 -1.350355 8.337799 4.372579 15 6 0 -1.366091 7.115841 3.443478 16 6 0 -1.476981 7.878977 5.802323 17 6 0 -2.193303 7.229910 8.033607 18 6 0 -0.873912 7.013870 7.765443 19 6 0 2.984725 4.723041 11.280292 20 6 0 0.121513 6.431384 8.682723 21 6 0 -0.114406 6.372618 10.060456 22 6 0 0.817944 5.811147 10.914696 23 6 0 2.013817 5.303006 10.398438 24 6 0 2.264749 5.363702 9.025169 25 6 0 1.323236 5.924345 8.178955 26 6 0 0.067499 9.650291 2.727967 27 6 0 1.176739 9.297963 1.963412 28 6 0 1.279856 9.738285 0.655710 29 6 0 0.315432 10.527900 0.056546 30 6 0 -0.796426 10.886757 0.807890 31 6 0 -0.896777 10.445713 2.113909 32 1 0 4.015566 11.841481 6.094827 33 1 0 0.838713 12.610047 3.519915 34 1 0 0.919201 7.979471 5.321643 35 1 0 -2.207793 8.972045 4.139017 36 1 0 -2.743519 7.004444 8.934297 37 1 0 -1.027630 6.783529 10.475240 38 1 0 0.628489 5.771622 11.980929 39 1 0 3.192418 4.969880 8.626566 40 1 0 1.512505 5.966283 7.113627 41 1 0 1.953122 8.681991 2.395794 42 1 0 0.435093 10.851220 -0.970229 43 1 0 -1.586105 11.502907 0.395108 44 1 0 -0.929104 11.081859 4.838018 45 1 0 -0.242563 10.104486 6.144841 46 1 0 -0.482453 6.499390 3.616579 47 1 0 -2.255725 6.510057 3.627336 48 1 0 -1.374941 7.425207 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914156 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479495 3.876179 5.597426 2.845153 0.000000 6 N 5.970048 5.179571 6.199107 3.086727 1.352415 7 N 7.663363 5.329606 5.656420 4.499112 2.188530 8 N 2.551466 5.245292 7.418377 2.767778 4.372251 9 N 9.342498 12.663222 13.171327 9.010975 10.137967 10 C 7.248503 5.844659 6.182412 4.066038 2.084225 11 C 6.630716 4.023463 5.252797 3.812430 1.343877 12 C 4.117046 2.997210 5.824926 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498922 14 C 2.846839 2.994358 5.875193 2.438540 3.848911 15 C 3.698406 3.805330 5.595537 2.958519 5.056297 16 C 1.734963 4.217059 7.166452 2.939983 4.275578 17 C 1.718592 6.330201 9.533032 4.989460 5.950101 18 C 2.540229 6.337079 8.792241 4.087018 5.351452 19 C 8.188028 11.552848 12.274397 7.982243 9.146137 20 C 3.985085 7.619671 9.494325 4.760999 6.050229 21 C 4.700176 8.699634 10.843902 6.077263 7.035214 22 C 6.072747 9.922705 11.642653 6.961933 7.937308 23 C 6.758696 10.191709 11.229815 6.765853 7.979738 24 C 6.291634 9.292782 9.933292 5.614446 7.126077 25 C 4.977399 7.977496 8.994105 4.480375 6.112022 26 C 5.272498 2.370360 3.620481 2.359772 3.014999 27 C 6.427274 3.618835 2.345969 2.653306 3.658091 28 C 7.589745 4.070819 1.345819 4.036195 4.670660 29 C 7.834290 3.614143 2.349607 4.947249 5.142529 30 C 6.921640 2.343918 3.605512 4.796239 4.704767 31 C 5.608274 1.357258 4.059555 3.682649 3.676427 32 H 8.034960 6.918912 6.829373 4.790686 3.126245 33 H 6.814242 3.423935 5.054604 4.302677 2.133599 34 H 4.124318 4.773495 5.744497 0.976916 3.230556 35 H 2.846436 2.277194 6.219658 3.354741 4.118792 36 H 2.454006 7.243072 10.611571 6.052371 6.878294 37 H 4.423932 8.705087 11.367142 6.577058 7.286623 38 H 6.769689 10.780657 12.688321 7.981411 8.782772 39 H 7.115332 9.735558 9.776767 5.801504 7.451447 40 H 4.919007 7.365045 7.989461 3.635247 5.619764 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865943 4.503254 2.590041 5.990109 6.109919 43 H 7.357133 2.554438 4.505876 5.762696 5.431487 44 H 4.185113 2.295241 6.140518 3.358887 2.074061 45 H 3.535584 3.823148 6.767163 2.724132 2.043197 46 H 4.195040 4.643161 5.469561 2.620235 5.177942 47 H 3.434910 4.389691 6.570527 3.938310 5.960683 48 H 4.593044 3.474051 4.882167 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439515 6.426949 0.000000 9 N 9.144577 11.228578 7.628648 0.000000 10 C 1.317482 1.358406 5.731787 9.912000 0.000000 11 C 2.200812 1.319075 5.662735 11.307476 2.087384 12 C 2.438696 3.602768 3.364976 10.019725 3.476148 13 C 3.302526 4.417281 2.968441 10.002871 4.296658 14 C 4.614013 5.899771 2.476770 10.046215 5.732269 15 C 5.742556 6.936215 3.180521 10.374204 6.786781 16 C 4.724151 6.439221 1.300447 8.885830 5.993813 17 C 6.059966 8.063300 2.302774 7.749628 7.372318 18 C 5.255867 7.376212 1.381629 6.857402 6.558266 19 C 8.219293 10.361623 6.488547 1.157307 9.072225 20 C 5.629172 7.863297 2.467351 5.383864 6.848519 21 C 6.532333 8.778766 3.729627 4.825811 7.706480 22 C 7.247144 9.492287 4.874526 3.504984 8.312805 23 C 7.167532 9.375410 5.086740 2.591423 8.141141 24 C 6.351889 8.521055 4.254073 3.506078 7.329354 25 C 5.530247 7.726173 2.875811 4.827494 6.642090 26 C 4.028873 4.377162 4.428330 11.341609 4.662733 27 C 4.402944 4.488232 5.190652 11.520697 4.788659 28 C 5.485110 5.063762 6.536614 12.836575 5.635125 29 C 6.175014 5.519178 7.206668 13.918828 6.306742 30 C 5.915134 5.425246 6.682981 13.780670 6.211366 31 C 4.909164 4.872587 5.357298 12.556632 5.437304 32 H 2.098146 2.150840 6.352835 9.612597 1.081002 33 H 3.229708 2.145554 6.158312 12.254513 3.146472 34 H 3.240300 5.024796 1.926595 8.153878 4.379526 35 H 5.091817 6.134262 3.316793 10.937737 6.148445 36 H 6.934131 8.957814 3.345121 7.701200 8.231024 37 H 6.902305 9.100745 4.065608 5.629547 8.100327 38 H 8.074661 10.298565 5.830892 3.486540 9.107571 39 H 6.608515 8.667056 4.894243 3.488626 7.466274 40 H 5.125029 7.217525 2.531490 5.640639 6.215331 41 H 4.196903 4.556785 4.942404 10.723188 4.594475 42 H 7.120784 6.243611 8.279355 14.921390 7.130481 43 H 6.708252 6.092745 7.438250 14.686561 6.977175 44 H 3.264807 3.956932 4.075646 10.947808 4.120872 45 H 2.523661 4.182058 2.755786 9.192148 3.748617 46 H 5.638682 6.963344 3.005649 9.656856 6.667040 47 H 6.640036 7.924744 3.473636 10.551804 7.746008 48 H 6.091829 6.952069 4.187235 11.338758 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551769 0.000000 14 C 4.799177 2.544830 1.563289 0.000000 15 C 5.896312 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976646 2.526550 1.506890 2.481697 17 C 7.237817 4.808616 4.825702 3.916773 4.665466 18 C 6.683513 4.390949 4.276058 3.673052 4.351094 19 C 10.353819 8.949664 8.925094 8.920532 9.277432 20 C 7.387557 5.362557 5.286357 4.937424 5.489183 21 C 8.365399 6.396209 6.523608 6.143407 6.775211 22 C 9.237275 7.470453 7.588001 7.340626 7.892486 23 C 9.237485 7.659390 7.622372 7.539138 7.942393 24 C 8.361422 6.822399 6.598011 6.600062 6.885366 25 C 7.393900 5.630919 5.346550 5.240358 5.574665 26 C 3.312237 2.515428 1.525467 2.537261 2.998429 27 C 3.733270 3.583269 2.536151 3.621078 3.663091 28 C 4.392409 4.718428 3.805988 4.763873 4.652945 29 C 4.696467 5.075808 4.348174 5.118548 5.093229 30 C 4.363301 4.385912 3.844229 4.417129 4.635801 31 C 3.673405 3.103702 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222109 6.635891 7.636987 33 H 1.080384 2.861605 3.594207 4.875568 5.920583 34 H 4.389731 2.661079 1.930696 2.485962 3.081545 35 H 4.913533 2.739266 2.163947 1.091797 2.153539 36 H 8.161022 5.769729 5.885198 4.952577 5.662050 37 H 8.606988 6.548211 6.812033 6.305742 7.047742 38 H 10.069892 8.328729 8.547221 8.269709 8.869799 39 H 8.610335 7.278890 6.939980 7.076445 7.228385 40 H 6.852165 5.148939 4.634698 4.618809 4.803935 41 H 4.024907 3.829148 2.732845 3.865114 3.816758 42 H 5.526597 6.122713 5.430972 6.168526 6.056248 43 H 5.006304 5.062280 4.689683 5.088592 5.346711 44 H 2.723267 1.089737 2.184722 2.814952 4.226701 45 H 3.298485 1.089316 2.176824 2.736659 4.182306 46 H 6.074409 4.221434 2.782927 2.168995 1.091234 47 H 6.848081 4.711419 3.512071 2.171571 1.091891 48 H 5.883475 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763084 10.292243 6.769298 27 C 4.877805 7.244397 6.563978 10.535795 7.381051 28 C 6.127381 8.531597 7.912614 11.871857 8.758441 29 C 6.575978 8.989104 8.555117 12.914875 9.551438 30 C 5.869774 8.217955 7.963215 12.726339 9.094281 31 C 4.530912 6.860407 6.611951 11.482056 7.765376 32 H 6.779017 7.973426 7.071335 8.867010 7.150525 33 H 5.740631 7.649341 7.230130 11.270922 8.083615 34 H 2.445985 4.195745 3.181163 7.097621 3.785464 35 H 2.120252 4.266507 4.331819 9.798678 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673261 3.401413 40 H 3.783510 4.021956 2.686501 4.590662 2.147846 41 H 4.900497 7.147469 6.293479 9.781196 6.924269 42 H 7.639222 10.054423 9.630717 13.933071 10.621335 43 H 6.510203 8.773475 8.659129 13.614195 9.865134 44 H 3.389470 5.162122 5.012125 9.861821 6.124742 45 H 2.567878 3.954239 3.546386 8.108526 4.479405 46 H 2.769444 4.792787 4.198928 8.597048 5.102471 47 H 2.685321 4.465121 4.391715 9.445818 5.586983 48 H 3.436884 5.698998 5.407386 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073297 9.029018 7.928272 6.721073 27 C 8.705563 9.613121 9.370702 8.156628 7.073595 28 C 10.085679 10.994661 10.729919 9.494990 8.434883 29 C 10.841095 11.849038 11.710626 10.531143 9.390523 30 C 10.317585 11.424339 11.447897 10.363329 9.135157 31 C 8.963806 10.093231 10.176071 9.142625 7.883909 32 H 7.917787 8.355888 8.079587 7.322150 6.826766 33 H 9.088049 10.045310 10.103851 9.211455 8.163335 34 H 5.109469 5.999510 5.842559 4.729572 3.542742 35 H 6.797259 8.065742 8.394296 7.543093 6.170717 36 H 2.929107 4.246169 5.260308 5.270962 4.275003 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267703 9.061019 8.686975 7.420025 6.437882 42 H 11.917879 12.915121 12.748398 11.548527 10.429309 43 H 11.041047 12.199890 12.307105 11.269289 10.008642 44 H 7.079163 8.231561 8.542494 7.773690 6.544834 45 H 5.410665 6.504533 6.799893 6.087523 4.905398 46 H 6.455623 7.444946 7.325046 6.171689 4.940290 47 H 6.781531 7.939869 8.095294 7.133401 5.819730 48 H 7.837385 8.942267 8.944806 7.837668 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632433 5.621122 6.441393 7.202592 7.212383 33 H 3.159447 3.675168 4.079864 4.074811 3.605341 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093224 36 H 7.308958 8.319970 9.601898 10.029277 9.214229 37 H 8.332939 9.145099 10.510863 11.152278 10.504646 38 H 10.048686 10.634204 12.017457 12.841771 12.370601 39 H 8.152597 8.197127 9.483150 10.611969 10.585462 40 H 5.907112 6.143089 7.482434 8.487858 8.324935 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737686 3.984999 4.916950 4.971742 4.037028 45 H 3.460847 4.488792 5.708102 6.128457 5.422339 46 H 3.319678 3.649369 4.728945 5.435012 5.218842 47 H 4.008404 4.724709 5.634923 5.958561 5.406878 48 H 2.672290 3.194735 3.928175 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475106 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010031 4.969400 0.000000 35 H 2.826928 7.126645 4.785347 3.487392 0.000000 36 H 7.859420 8.783209 8.577338 5.236170 5.210871 37 H 9.129105 8.378826 9.263266 5.637375 6.806623 38 H 11.024139 9.108330 10.881039 7.021766 8.932122 39 H 9.440390 7.369273 9.486304 5.014745 8.081937 40 H 7.132119 6.466933 7.583427 2.759736 5.632365 41 H 3.363346 5.283834 4.234994 3.181684 4.520638 42 H 3.383818 7.982194 4.839191 6.933178 6.051491 43 H 2.132396 7.998760 4.107301 6.554534 4.561646 44 H 2.797588 5.158135 2.682896 3.643479 2.564170 45 H 4.097908 4.599056 3.786454 2.557937 3.027852 46 H 4.243012 7.410252 6.252596 2.657540 3.060027 47 H 4.430191 8.593119 6.840831 3.887160 2.515055 48 H 3.071200 7.888889 5.748360 3.758126 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470610 0.000000 41 H 8.223420 8.818531 10.104440 7.357863 5.461425 42 H 11.090578 12.234559 13.913023 11.588421 9.506427 43 H 9.720779 11.144213 13.114241 11.544334 9.240893 44 H 6.057799 7.089684 9.035812 8.288325 6.108107 45 H 4.862727 5.513387 7.320680 6.657495 4.598210 46 H 5.800485 6.886158 8.469131 6.398753 4.061207 47 H 5.352215 6.962528 8.868286 7.552927 5.162313 48 H 6.692204 8.111070 9.929689 8.105320 5.719428 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970759 4.510918 0.000000 45 H 4.571639 7.186171 6.067959 1.770419 0.000000 46 H 3.490858 6.388985 6.052365 4.763448 4.409805 47 H 4.893709 6.871958 5.985336 4.911930 4.828103 48 H 3.557458 5.133458 4.547529 4.419070 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724467 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4709645440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000020 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 200. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000427 0.000000081 2 9 0.000000318 0.000000932 0.000000528 3 9 -0.000000134 0.000000516 0.000000015 4 8 -0.000000059 -0.000000013 -0.000000059 5 7 0.000000428 -0.000000214 0.000000428 6 7 0.000000495 -0.000000365 0.000000365 7 7 0.000000911 -0.000000409 0.000000605 8 7 -0.000000148 0.000000087 -0.000000141 9 7 -0.000000466 -0.000001798 -0.000000908 10 6 0.000000632 -0.000000497 0.000000308 11 6 0.000000744 -0.000000034 0.000000578 12 6 0.000000375 0.000000134 0.000000367 13 6 0.000000040 0.000000370 0.000000152 14 6 -0.000000114 0.000000515 0.000000077 15 6 -0.000000416 0.000000696 -0.000000139 16 6 -0.000000083 0.000000297 -0.000000001 17 6 -0.000000127 0.000000057 -0.000000077 18 6 -0.000000204 -0.000000165 -0.000000175 19 6 -0.000000476 -0.000001518 -0.000000838 20 6 -0.000000247 -0.000000512 -0.000000358 21 6 -0.000000185 -0.000000670 -0.000000308 22 6 -0.000000207 -0.000001041 -0.000000493 23 6 -0.000000336 -0.000001191 -0.000000631 24 6 -0.000000435 -0.000000984 -0.000000624 25 6 -0.000000356 -0.000000696 -0.000000518 26 6 0.000000083 0.000000514 0.000000210 27 6 -0.000000042 0.000000416 0.000000081 28 6 -0.000000053 0.000000629 0.000000159 29 6 0.000000101 0.000000920 0.000000334 30 6 0.000000210 0.000001029 0.000000478 31 6 0.000000182 0.000000817 0.000000392 32 1 0.000000685 -0.000000859 0.000000349 33 1 0.000000690 0.000000236 0.000000599 34 1 -0.000000126 -0.000000075 -0.000000128 35 1 0.000000020 0.000000745 0.000000221 36 1 -0.000000104 0.000000010 -0.000000079 37 1 -0.000000073 -0.000000581 -0.000000225 38 1 -0.000000188 -0.000001164 -0.000000489 39 1 -0.000000542 -0.000001113 -0.000000779 40 1 -0.000000428 -0.000000520 -0.000000512 41 1 -0.000000146 0.000000191 -0.000000067 42 1 0.000000102 0.000001079 0.000000391 43 1 0.000000314 0.000001262 0.000000624 44 1 0.000000488 0.000000366 0.000000498 45 1 0.000000358 -0.000000003 0.000000289 46 1 -0.000000515 0.000000474 -0.000000300 47 1 -0.000000513 0.000000839 -0.000000193 48 1 -0.000000400 0.000000865 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000038 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 48 DE= -2.50D-11 DEPred=-5.24D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00307 0.00317 0.00380 0.00797 Eigenvalues --- 0.00979 0.01088 0.01307 0.01428 0.01646 Eigenvalues --- 0.01819 0.01901 0.02039 0.02122 0.02125 Eigenvalues --- 0.02176 0.02189 0.02218 0.02224 0.02228 Eigenvalues --- 0.02237 0.02239 0.02260 0.02263 0.02267 Eigenvalues --- 0.02279 0.02298 0.02301 0.02331 0.02445 Eigenvalues --- 0.02507 0.02511 0.02756 0.03249 0.04377 Eigenvalues --- 0.04701 0.04930 0.05172 0.05441 0.05531 Eigenvalues --- 0.05611 0.05984 0.06683 0.06758 0.07099 Eigenvalues --- 0.07317 0.08510 0.08537 0.09543 0.12684 Eigenvalues --- 0.15245 0.15586 0.15798 0.15978 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16028 0.16069 0.16239 0.17313 0.17339 Eigenvalues --- 0.18859 0.19383 0.21022 0.22033 0.22039 Eigenvalues --- 0.22544 0.23031 0.23284 0.23380 0.23705 Eigenvalues --- 0.24137 0.24536 0.24818 0.24987 0.25006 Eigenvalues --- 0.25036 0.25374 0.25740 0.25867 0.26549 Eigenvalues --- 0.27621 0.29209 0.29582 0.30240 0.30638 Eigenvalues --- 0.32503 0.33117 0.33949 0.34555 0.34659 Eigenvalues --- 0.34717 0.34920 0.34963 0.35073 0.35496 Eigenvalues --- 0.35534 0.35570 0.35598 0.35606 0.35688 Eigenvalues --- 0.35796 0.35954 0.36053 0.36265 0.36420 Eigenvalues --- 0.38619 0.40487 0.40569 0.42518 0.42740 Eigenvalues --- 0.43223 0.43643 0.45944 0.46114 0.46682 Eigenvalues --- 0.47040 0.47270 0.47292 0.47685 0.47800 Eigenvalues --- 0.48385 0.48690 0.49881 0.51832 0.52271 Eigenvalues --- 0.52718 0.53170 0.54031 0.55872 0.59891 Eigenvalues --- 0.64546 0.66985 1.30788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.84744725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.438216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926602 6.672200 2 9 0 -1.993575 10.817243 2.821831 3 9 0 2.363538 9.382178 -0.058465 4 8 0 1.085032 8.419793 4.465499 5 7 0 1.126393 11.195091 5.090710 6 7 0 2.138382 10.916539 5.943538 7 7 0 2.709305 12.614148 4.570776 8 7 0 -0.491439 7.381729 6.489789 9 7 0 3.767679 4.254615 11.992274 10 6 0 3.059561 11.790709 5.592800 11 6 0 1.488249 12.206444 4.283102 12 6 0 -0.102286 10.427910 5.114147 13 6 0 -0.055351 9.191509 4.177613 14 6 0 -1.350357 8.337801 4.372579 15 6 0 -1.366096 7.115844 3.443477 16 6 0 -1.476982 7.878977 5.802323 17 6 0 -2.193306 7.229901 8.033604 18 6 0 -0.873913 7.013868 7.765442 19 6 0 2.984728 4.723050 11.280294 20 6 0 0.121513 6.431385 8.682723 21 6 0 -0.114409 6.372613 10.060455 22 6 0 0.817942 5.811145 10.914695 23 6 0 2.013819 5.303012 10.398439 24 6 0 2.264754 5.363714 9.025171 25 6 0 1.323240 5.924354 8.178956 26 6 0 0.067498 9.650291 2.727966 27 6 0 1.176737 9.297963 1.963411 28 6 0 1.279853 9.738285 0.655709 29 6 0 0.315430 10.527901 0.056546 30 6 0 -0.796427 10.886759 0.807890 31 6 0 -0.896779 10.445715 2.113909 32 1 0 4.015569 11.841470 6.094835 33 1 0 0.838727 12.610039 3.519910 34 1 0 0.919200 7.979473 5.321643 35 1 0 -2.207795 8.972049 4.139019 36 1 0 -2.743523 7.004428 8.934293 37 1 0 -1.027636 6.783518 10.475238 38 1 0 0.628485 5.771615 11.980928 39 1 0 3.192426 4.969898 8.626569 40 1 0 1.512511 5.966296 7.113629 41 1 0 1.953119 8.681991 2.395793 42 1 0 0.435091 10.851221 -0.970230 43 1 0 -1.586106 11.502910 0.395108 44 1 0 -0.929101 11.081863 4.838016 45 1 0 -0.242565 10.104488 6.144841 46 1 0 -0.482458 6.499392 3.616576 47 1 0 -2.255730 6.510061 3.627336 48 1 0 -1.374947 7.425212 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479502 3.876181 5.597427 2.845150 0.000000 6 N 5.970052 5.179573 6.199112 3.086727 1.352415 7 N 7.663372 5.329612 5.656417 4.499106 2.188530 8 N 2.551466 5.245292 7.418377 2.767777 4.372246 9 N 9.342498 12.663220 13.171325 9.010974 10.137958 10 C 7.248509 5.844664 6.182416 4.066035 2.084225 11 C 6.630726 4.023467 5.252791 3.812425 1.343877 12 C 4.117055 2.997210 5.824926 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438540 3.848911 15 C 3.698400 3.805329 5.595537 2.958520 5.056297 16 C 1.734963 4.217061 7.166452 2.939983 4.275578 17 C 1.718592 6.330205 9.533032 4.989461 5.950106 18 C 2.540229 6.337080 8.792241 4.087018 5.351452 19 C 8.188028 11.552847 12.274395 7.982241 9.146128 20 C 3.985085 7.619671 9.494325 4.760999 6.050226 21 C 4.700176 8.699636 10.843903 6.077264 7.035215 22 C 6.072747 9.922706 11.642654 6.961934 7.937306 23 C 6.758696 10.191709 11.229814 6.765851 7.979731 24 C 6.291634 9.292780 9.933289 5.614443 7.126065 25 C 4.977399 7.977494 8.994102 4.480371 6.112012 26 C 5.272501 2.370360 3.620481 2.359772 3.015000 27 C 6.427276 3.618835 2.345969 2.653306 3.658091 28 C 7.589747 4.070819 1.345819 4.036195 4.670661 29 C 7.834292 3.614143 2.349607 4.947249 5.142530 30 C 6.921643 2.343918 3.605512 4.796239 4.704769 31 C 5.608278 1.357258 4.059555 3.682649 3.676429 32 H 8.034964 6.918916 6.829379 4.790684 3.126245 33 H 6.814254 3.423940 5.054592 4.302670 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230551 35 H 2.846437 2.277195 6.219659 3.354741 4.118792 36 H 2.454006 7.243077 10.611571 6.052372 6.878301 37 H 4.423932 8.705091 11.367145 6.577061 7.286629 38 H 6.769689 10.780659 12.688323 7.981413 8.782773 39 H 7.115332 9.735555 9.776762 5.801499 7.451431 40 H 4.919007 7.365042 7.989457 3.635241 5.619750 41 H 6.570231 4.507461 2.584973 2.259647 3.776471 42 H 8.865945 4.503254 2.590041 5.990109 6.109921 43 H 7.357137 2.554438 4.505876 5.762696 5.431490 44 H 4.185126 2.295241 6.140515 3.358886 2.074061 45 H 3.535592 3.823146 6.767164 2.724133 2.043197 46 H 4.195035 4.643159 5.469559 2.620236 5.177941 47 H 3.434901 4.389690 6.570527 3.938310 5.960682 48 H 4.593039 3.474048 4.882168 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426942 0.000000 9 N 9.144564 11.228561 7.628648 0.000000 10 C 1.317482 1.358406 5.731779 9.911983 0.000000 11 C 2.200812 1.319075 5.662730 11.307463 2.087383 12 C 2.438696 3.602768 3.364974 10.019722 3.476148 13 C 3.302527 4.417279 2.968440 10.002870 4.296658 14 C 4.614012 5.899770 2.476771 10.046216 5.732268 15 C 5.742556 6.936213 3.180524 10.374208 6.786781 16 C 4.724149 6.439220 1.300447 8.885830 5.993811 17 C 6.059967 8.063306 2.302774 7.749628 7.372320 18 C 5.255863 7.376210 1.381629 6.857402 6.558261 19 C 8.219280 10.361607 6.488547 1.157307 9.072209 20 C 5.629165 7.863290 2.467351 5.383864 6.848510 21 C 6.532330 8.778764 3.729627 4.825811 7.706477 22 C 7.247139 9.492282 4.874526 3.504984 8.312798 23 C 7.167521 9.375397 5.086740 2.591423 8.141127 24 C 6.351874 8.521036 4.254073 3.506078 7.329334 25 C 5.530232 7.726156 2.875811 4.827494 6.642073 26 C 4.028876 4.377161 4.428329 11.341607 4.662736 27 C 4.402949 4.488229 5.190651 11.520696 4.788661 28 C 5.485115 5.063760 6.536614 12.836573 5.635128 29 C 6.175020 5.519180 7.206668 13.918827 6.306747 30 C 5.915139 5.425250 6.682980 13.780669 6.211371 31 C 4.909168 4.872591 5.357297 12.556630 5.437308 32 H 2.098146 2.150840 6.352826 9.612576 1.081002 33 H 3.229708 2.145554 6.158308 12.254502 3.146472 34 H 3.240296 5.024788 1.926594 8.153877 4.379520 35 H 5.091816 6.134263 3.316793 10.937737 6.148444 36 H 6.934135 8.957822 3.345121 7.701200 8.231029 37 H 6.902307 9.100750 4.065608 5.629547 8.100329 38 H 8.074659 10.298564 5.830892 3.486540 9.107567 39 H 6.608495 8.667031 4.894243 3.488627 7.466248 40 H 5.125011 7.217503 2.531490 5.640639 6.215309 41 H 4.196906 4.556778 4.942403 10.723186 4.594475 42 H 7.120790 6.243613 8.279355 14.921389 7.130487 43 H 6.708257 6.092750 7.438250 14.686560 6.977181 44 H 3.264807 3.956933 4.075646 10.947806 4.120872 45 H 2.523660 4.182059 2.755784 9.192146 3.748617 46 H 5.638683 6.963339 3.005653 9.656863 6.667038 47 H 6.640035 7.924742 3.473639 10.551809 7.746006 48 H 6.091831 6.952068 4.187238 11.338762 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799176 2.544830 1.563289 0.000000 15 C 5.896310 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976648 2.526550 1.506891 2.481697 17 C 7.237824 4.808623 4.825705 3.916773 4.665463 18 C 6.683513 4.390951 4.276059 3.673052 4.351095 19 C 10.353808 8.949661 8.925092 8.920533 9.277436 20 C 7.387553 5.362557 5.286357 4.937424 5.489185 21 C 8.365399 6.396212 6.523610 6.143408 6.775212 22 C 9.237272 7.470455 7.588002 7.340626 7.892488 23 C 9.237475 7.659387 7.622371 7.539138 7.942397 24 C 8.361407 6.822394 6.598008 6.600063 6.885371 25 C 7.393888 5.630914 5.346547 5.240358 5.574669 26 C 3.312235 2.515428 1.525467 2.537261 2.998428 27 C 3.733265 3.583269 2.536151 3.621078 3.663091 28 C 4.392405 4.718428 3.805988 4.763873 4.652945 29 C 4.696466 5.075807 4.348174 5.118548 5.093228 30 C 4.363303 4.385912 3.844229 4.417129 4.635800 31 C 3.673407 3.103702 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222109 6.635889 7.636986 33 H 1.080384 2.861606 3.594203 4.875567 5.920580 34 H 4.389724 2.661077 1.930696 2.485963 3.081548 35 H 4.913534 2.739266 2.163947 1.091797 2.153539 36 H 8.161032 5.769737 5.885201 4.952577 5.662047 37 H 8.606995 6.548218 6.812036 6.305742 7.047741 38 H 10.069893 8.328732 8.547223 8.269709 8.869801 39 H 8.610315 7.278882 6.939976 7.076445 7.228391 40 H 6.852147 5.148931 4.634693 4.618810 4.803941 41 H 4.024899 3.829148 2.732846 3.865114 3.816759 42 H 5.526596 6.122713 5.430972 6.168526 6.056247 43 H 5.006307 5.062280 4.689683 5.088592 5.346710 44 H 2.723269 1.089737 2.184722 2.814954 4.226702 45 H 3.298486 1.089316 2.176824 2.736658 4.182305 46 H 6.074405 4.221434 2.782926 2.168995 1.091234 47 H 6.848080 4.711419 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292242 6.769298 27 C 4.877805 7.244398 6.563979 10.535794 7.381051 28 C 6.127381 8.531598 7.912614 11.871856 8.758441 29 C 6.575978 8.989106 8.555118 12.914873 9.551438 30 C 5.869775 8.217957 7.963216 12.726337 9.094281 31 C 4.530913 6.860410 6.611952 11.482055 7.765376 32 H 6.779014 7.973426 7.071329 8.866990 7.150514 33 H 5.740633 7.649350 7.230132 11.270913 8.083613 34 H 2.445985 4.195746 3.181163 7.097620 3.785464 35 H 2.120252 4.266507 4.331819 9.798678 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783510 4.021956 2.686501 4.590662 2.147846 41 H 4.900497 7.147470 6.293479 9.781195 6.924268 42 H 7.639223 10.054425 9.630718 13.933070 10.621335 43 H 6.510204 8.773478 8.659130 13.614194 9.865134 44 H 3.389474 5.162132 5.012130 9.861820 6.124745 45 H 2.567879 3.954247 3.546389 8.108524 4.479406 46 H 2.769444 4.792784 4.198930 8.597054 5.102474 47 H 2.685321 4.465116 4.391715 9.445823 5.586985 48 H 3.436883 5.698996 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073298 9.029017 7.928270 6.721071 27 C 8.705564 9.613122 9.370701 8.156626 7.073592 28 C 10.085681 10.994662 10.729918 9.494987 8.434880 29 C 10.841097 11.849039 11.710625 10.531141 9.390521 30 C 10.317587 11.424340 11.447896 10.363327 9.135155 31 C 8.963807 10.093232 10.176070 9.142623 7.883907 32 H 7.917781 8.355878 8.079570 7.322127 6.826746 33 H 9.088051 10.045310 10.103843 9.211443 8.163324 34 H 5.109470 5.999511 5.842558 4.729569 3.542739 35 H 6.797259 8.065741 8.394295 7.543093 6.170717 36 H 2.929107 4.246169 5.260308 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061020 8.686974 7.420022 6.437879 42 H 11.917881 12.915122 12.748397 11.548525 10.429306 43 H 11.041049 12.199891 12.307104 11.269287 10.008640 44 H 7.079168 8.231565 8.542494 7.773686 6.544832 45 H 5.410669 6.504535 6.799892 6.087519 4.905394 46 H 6.455626 7.444949 7.325052 6.171696 4.940296 47 H 6.781531 7.939871 8.095298 7.133408 5.819736 48 H 7.837387 8.942270 8.944810 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632436 5.621126 6.441398 7.202599 7.212389 33 H 3.159442 3.675158 4.079854 4.074804 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308961 8.319971 9.601899 10.029279 9.214233 37 H 8.332942 9.145102 10.510866 11.152281 10.504649 38 H 10.048688 10.634206 12.017459 12.841773 12.370603 39 H 8.152593 8.197123 9.483146 10.611965 10.585458 40 H 5.907108 6.143085 7.482430 8.487854 8.324931 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916948 4.971740 4.037026 45 H 3.460847 4.488792 5.708102 6.128456 5.422338 46 H 3.319676 3.649367 4.728943 5.435010 5.218839 47 H 4.008404 4.724709 5.634922 5.958561 5.406878 48 H 2.672290 3.194736 3.928175 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475111 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010025 4.969393 0.000000 35 H 2.826929 7.126644 4.785349 3.487392 0.000000 36 H 7.859424 8.783212 8.577350 5.236171 5.210871 37 H 9.129109 8.378826 9.263274 5.637377 6.806623 38 H 11.024141 9.108324 10.881042 7.021768 8.932121 39 H 9.440386 7.369243 9.486286 5.014741 8.081937 40 H 7.132115 6.466909 7.583411 2.759730 5.632364 41 H 3.363346 5.283835 4.234982 3.181685 4.520639 42 H 3.383818 7.982202 4.839185 6.933178 6.051492 43 H 2.132395 7.998766 4.107302 6.554534 4.561647 44 H 2.797586 5.158135 2.682898 3.643479 2.564171 45 H 4.097907 4.599056 3.786455 2.557937 3.027849 46 H 4.243010 7.410250 6.252590 2.657543 3.060027 47 H 4.430190 8.593117 6.840829 3.887162 2.515055 48 H 3.071198 7.888890 5.748356 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818533 10.104442 7.357858 5.461420 42 H 11.090580 12.234562 13.913025 11.588417 9.506424 43 H 9.720783 11.144216 13.114243 11.544330 9.240889 44 H 6.057811 7.089693 9.035817 8.288319 6.108102 45 H 4.862736 5.513394 7.320684 6.657488 4.598203 46 H 5.800481 6.886159 8.469134 6.398762 4.061215 47 H 5.352208 6.962525 8.868286 7.552935 5.162321 48 H 6.692200 8.111070 9.929691 8.105327 5.719434 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970757 4.510916 0.000000 45 H 4.571640 7.186171 6.067958 1.770419 0.000000 46 H 3.490858 6.388983 6.052362 4.763449 4.409806 47 H 4.893709 6.871958 5.985335 4.911931 4.828102 48 H 3.557460 5.133457 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710255064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2850 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2364 79. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000510 0.000000105 2 9 0.000000311 0.000000916 0.000000526 3 9 -0.000000140 0.000000526 0.000000025 4 8 -0.000000047 0.000000013 -0.000000077 5 7 0.000000363 -0.000000320 0.000000493 6 7 0.000000558 -0.000000418 0.000000228 7 7 0.000000908 -0.000000426 0.000000810 8 7 -0.000000197 -0.000000094 -0.000000229 9 7 -0.000000489 -0.000001819 -0.000000924 10 6 0.000000658 -0.000000400 0.000000214 11 6 0.000000797 0.000000062 0.000000594 12 6 0.000000397 0.000000138 0.000000327 13 6 0.000000023 0.000000335 0.000000146 14 6 -0.000000123 0.000000494 0.000000082 15 6 -0.000000397 0.000000704 -0.000000119 16 6 -0.000000115 0.000000292 0.000000024 17 6 -0.000000166 0.000000117 -0.000000074 18 6 -0.000000168 -0.000000103 -0.000000237 19 6 -0.000000491 -0.000001489 -0.000000852 20 6 -0.000000230 -0.000000508 -0.000000320 21 6 -0.000000164 -0.000000671 -0.000000281 22 6 -0.000000143 -0.000001025 -0.000000515 23 6 -0.000000364 -0.000001190 -0.000000632 24 6 -0.000000469 -0.000001045 -0.000000584 25 6 -0.000000312 -0.000000716 -0.000000523 26 6 0.000000050 0.000000518 0.000000221 27 6 -0.000000021 0.000000413 0.000000059 28 6 -0.000000052 0.000000639 0.000000169 29 6 0.000000094 0.000000930 0.000000348 30 6 0.000000229 0.000001012 0.000000457 31 6 0.000000185 0.000000835 0.000000392 32 1 0.000000671 -0.000000867 0.000000345 33 1 0.000000625 0.000000266 0.000000593 34 1 -0.000000106 -0.000000125 -0.000000098 35 1 0.000000012 0.000000740 0.000000221 36 1 -0.000000096 0.000000050 -0.000000069 37 1 -0.000000055 -0.000000539 -0.000000218 38 1 -0.000000176 -0.000001137 -0.000000489 39 1 -0.000000562 -0.000001144 -0.000000782 40 1 -0.000000443 -0.000000538 -0.000000515 41 1 -0.000000141 0.000000188 -0.000000062 42 1 0.000000098 0.000001073 0.000000396 43 1 0.000000310 0.000001250 0.000000619 44 1 0.000000468 0.000000370 0.000000503 45 1 0.000000368 0.000000006 0.000000300 46 1 -0.000000521 0.000000476 -0.000000299 47 1 -0.000000513 0.000000834 -0.000000199 48 1 -0.000000397 0.000000868 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000074 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 49 DE= 3.32D-11 DEPred=-5.44D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00298 0.00390 0.00442 0.00798 Eigenvalues --- 0.00977 0.01075 0.01308 0.01439 0.01644 Eigenvalues --- 0.01819 0.01901 0.02036 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02228 Eigenvalues --- 0.02238 0.02240 0.02259 0.02264 0.02268 Eigenvalues --- 0.02280 0.02298 0.02301 0.02331 0.02439 Eigenvalues --- 0.02507 0.02516 0.02745 0.03250 0.04390 Eigenvalues --- 0.04665 0.04950 0.05174 0.05425 0.05528 Eigenvalues --- 0.05610 0.05996 0.06697 0.06711 0.07021 Eigenvalues --- 0.07332 0.08509 0.08520 0.09549 0.12645 Eigenvalues --- 0.15182 0.15581 0.15795 0.15978 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16025 0.16065 0.16230 0.17277 0.17331 Eigenvalues --- 0.18861 0.19357 0.21117 0.22037 0.22114 Eigenvalues --- 0.22850 0.23055 0.23253 0.23376 0.23732 Eigenvalues --- 0.24118 0.24529 0.24797 0.24973 0.24997 Eigenvalues --- 0.25013 0.25384 0.25752 0.25881 0.26457 Eigenvalues --- 0.27569 0.29201 0.29571 0.30240 0.30595 Eigenvalues --- 0.32477 0.33112 0.33933 0.34554 0.34653 Eigenvalues --- 0.34715 0.34894 0.34964 0.35068 0.35495 Eigenvalues --- 0.35534 0.35570 0.35598 0.35603 0.35685 Eigenvalues --- 0.35793 0.35969 0.36050 0.36258 0.36413 Eigenvalues --- 0.38665 0.40478 0.40530 0.42537 0.42738 Eigenvalues --- 0.43194 0.43624 0.45866 0.46114 0.46656 Eigenvalues --- 0.47026 0.47267 0.47278 0.47685 0.47784 Eigenvalues --- 0.48356 0.48673 0.49856 0.51810 0.52240 Eigenvalues --- 0.52712 0.53142 0.54031 0.55876 0.59864 Eigenvalues --- 0.64452 0.66964 1.30706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.11933955D-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= 2.21967520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11737 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 -0.00001 -0.00001 -3.11524 D13 0.03497 -0.00000 0.00000 -0.00001 -0.00001 0.03497 D14 -1.56402 0.00000 0.00000 0.00000 0.00000 -1.56402 D15 2.57671 -0.00000 0.00000 0.00000 0.00000 2.57672 D16 0.53668 0.00000 0.00000 0.00000 0.00000 0.53669 D17 1.54649 0.00000 0.00000 0.00001 0.00001 1.54651 D18 -0.59596 0.00000 0.00000 0.00001 0.00001 -0.59595 D19 -2.63599 0.00000 0.00000 0.00001 0.00001 -2.63598 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D30 0.92207 0.00000 0.00000 0.00001 0.00001 0.92208 D31 3.03773 -0.00000 0.00000 0.00001 0.00001 3.03774 D32 -1.12699 0.00000 0.00000 0.00001 0.00001 -1.12698 D33 3.04867 0.00000 0.00000 0.00001 0.00001 3.04868 D34 -1.11885 0.00000 0.00000 0.00001 0.00001 -1.11885 D35 0.99961 0.00000 0.00000 0.00001 0.00001 0.99962 D36 -1.14409 -0.00000 0.00000 0.00001 0.00001 -1.14408 D37 0.97157 -0.00000 0.00000 0.00001 0.00001 0.97158 D38 3.09004 -0.00000 0.00000 0.00001 0.00001 3.09005 D39 -1.05287 -0.00000 0.00000 0.00001 0.00001 -1.05287 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07700 D41 -3.14085 -0.00000 0.00000 0.00001 0.00001 -3.14084 D42 3.12002 0.00000 0.00000 0.00001 0.00001 3.12002 D43 -1.03331 0.00000 0.00000 0.00001 0.00001 -1.03330 D44 1.03204 -0.00000 0.00000 0.00001 0.00001 1.03205 D45 1.00999 -0.00000 0.00000 0.00001 0.00001 1.01000 D46 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D47 -1.07798 -0.00000 0.00000 0.00001 0.00001 -1.07798 D48 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0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.081205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977347 7.926646 6.672214 2 9 0 -1.993579 10.817226 2.821822 3 9 0 2.363556 9.382192 -0.058456 4 8 0 1.085040 8.419800 4.465504 5 7 0 1.126375 11.195103 5.090709 6 7 0 2.138369 10.916561 5.943534 7 7 0 2.709266 12.614188 4.570785 8 7 0 -0.491438 7.381712 6.489783 9 7 0 3.767666 4.254568 11.992260 10 6 0 3.059534 11.790747 5.592804 11 6 0 1.488216 12.206468 4.283108 12 6 0 -0.102295 10.427908 5.114147 13 6 0 -0.055348 9.191507 4.177613 14 6 0 -1.350349 8.337790 4.372575 15 6 0 -1.366072 7.115828 3.443479 16 6 0 -1.476978 7.878976 5.802321 17 6 0 -2.193292 7.229944 8.033618 18 6 0 -0.873907 7.013877 7.765444 19 6 0 2.984718 4.723013 11.280282 20 6 0 0.121515 6.431383 8.682722 21 6 0 -0.114384 6.372655 10.060460 22 6 0 0.817964 5.811176 10.914697 23 6 0 2.013813 5.302986 10.398431 24 6 0 2.264724 5.363644 9.025156 25 6 0 1.323214 5.924295 8.178945 26 6 0 0.067503 9.650290 2.727966 27 6 0 1.176747 9.297969 1.963416 28 6 0 1.279866 9.738291 0.655714 29 6 0 0.315439 10.527899 0.056546 30 6 0 -0.796424 10.886749 0.807886 31 6 0 -0.896777 10.445705 2.113905 32 1 0 4.015541 11.841519 6.094838 33 1 0 0.838687 12.610058 3.519919 34 1 0 0.919204 7.979471 5.321643 35 1 0 -2.207790 8.972030 4.139006 36 1 0 -2.743505 7.004495 8.934315 37 1 0 -1.027587 6.783604 10.475249 38 1 0 0.628527 5.771682 11.980934 39 1 0 3.192374 4.969783 8.626547 40 1 0 1.512467 5.966204 7.113613 41 1 0 1.953132 8.682002 2.395801 42 1 0 0.435102 10.851220 -0.970229 43 1 0 -1.586106 11.502895 0.395101 44 1 0 -0.929118 11.081852 4.838017 45 1 0 -0.242570 10.104484 6.144840 46 1 0 -0.482432 6.499382 3.616589 47 1 0 -2.255704 6.510040 3.627334 48 1 0 -1.374917 7.425191 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914139 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649275 4.234056 4.798647 0.000000 5 N 5.479462 3.876178 5.597425 2.845153 0.000000 6 N 5.970018 5.179570 6.199103 3.086728 1.352415 7 N 7.663330 5.329605 5.656428 4.499120 2.188531 8 N 2.551466 5.245295 7.418378 2.767781 4.372262 9 N 9.342497 12.663228 13.171325 9.010977 10.137990 10 C 7.248472 5.844659 6.182415 4.066044 2.084225 11 C 6.630683 4.023462 5.252803 3.812437 1.343878 12 C 4.117015 2.997211 5.824926 2.421363 1.448713 13 C 4.044872 2.870169 4.881776 1.406733 2.498922 14 C 2.846840 2.994358 5.875194 2.438541 3.848912 15 C 3.698427 3.805334 5.595541 2.958517 5.056298 16 C 1.734963 4.217056 7.166453 2.939984 4.275575 17 C 1.718592 6.330189 9.533032 4.989455 5.950075 18 C 2.540228 6.337075 8.792240 4.087016 5.351447 19 C 8.188027 11.552853 12.274395 7.982244 9.146158 20 C 3.985085 7.619671 9.494325 4.760999 6.050234 21 C 4.700177 8.699624 10.843890 6.077249 7.035191 22 C 6.072748 9.922698 11.642641 6.961921 7.937293 23 C 6.758696 10.191714 11.229813 6.765853 7.979755 24 C 6.291632 9.292796 9.933303 5.614462 7.126123 25 C 4.977397 7.977509 8.994117 4.480393 6.112067 26 C 5.272490 2.370360 3.620481 2.359772 3.014998 27 C 6.427270 3.618836 2.345969 2.653307 3.658090 28 C 7.589743 4.070819 1.345819 4.036196 4.670658 29 C 7.834285 3.614143 2.349607 4.947249 5.142527 30 C 6.921631 2.343918 3.605512 4.796239 4.704765 31 C 5.608263 1.357258 4.059555 3.682649 3.676426 32 H 8.034929 6.918911 6.829376 4.790692 3.126245 33 H 6.814208 3.423933 5.054613 4.302683 2.133599 34 H 4.124311 4.773496 5.744496 0.976916 3.230564 35 H 2.846434 2.277193 6.219656 3.354741 4.118793 36 H 2.454007 7.243057 10.611571 6.052364 6.878261 37 H 4.423933 8.705066 11.367121 6.577033 7.286573 38 H 6.769691 10.780644 12.688302 7.981393 8.782742 39 H 7.115330 9.735581 9.776787 5.801531 7.451517 40 H 4.919004 7.365069 7.989486 3.635287 5.619839 41 H 6.570228 4.507461 2.584974 2.259647 3.776471 42 H 8.865939 4.503254 2.590041 5.990109 6.109917 43 H 7.357123 2.554438 4.505876 5.762696 5.431485 44 H 4.185075 2.295244 6.140520 3.358886 2.074061 45 H 3.535549 3.823151 6.767162 2.724129 2.043197 46 H 4.195060 4.643166 5.469569 2.620235 5.177942 47 H 3.434944 4.389693 6.570529 3.938309 5.960683 48 H 4.593063 3.474057 4.882167 3.364389 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439530 6.426964 0.000000 9 N 9.144607 11.228613 7.628647 0.000000 10 C 1.317482 1.358405 5.731803 9.912037 0.000000 11 C 2.200812 1.319074 5.662748 11.307503 2.087383 12 C 2.438696 3.602768 3.364984 10.019739 3.476148 13 C 3.302526 4.417286 2.968445 10.002875 4.296662 14 C 4.614014 5.899775 2.476769 10.046212 5.732272 15 C 5.742556 6.936221 3.180510 10.374185 6.786785 16 C 4.724150 6.439220 1.300448 8.885829 5.993813 17 C 6.059941 8.063273 2.302774 7.749628 7.372292 18 C 5.255863 7.376209 1.381629 6.857402 6.558263 19 C 8.219320 10.361654 6.488546 1.157307 9.072258 20 C 5.629180 7.863305 2.467350 5.383863 6.848528 21 C 6.532308 8.778739 3.729625 4.825811 7.706453 22 C 7.247129 9.492271 4.874524 3.504984 8.312789 23 C 7.167554 9.375435 5.086739 2.591423 8.141168 24 C 6.351948 8.521117 4.254074 3.506078 7.329422 25 C 5.530303 7.726230 2.875812 4.827494 6.642153 26 C 4.028871 4.377166 4.428332 11.341612 4.662736 27 C 4.402942 4.488240 5.190653 11.520697 4.788663 28 C 5.485106 5.063768 6.536616 12.836575 5.635127 29 C 6.175011 5.519181 7.206669 13.918830 6.306742 30 C 5.915131 5.425248 6.682982 13.780673 6.211366 31 C 4.909162 4.872589 5.357300 12.556636 5.437304 32 H 2.098146 2.150839 6.352851 9.612640 1.081002 33 H 3.229708 2.145554 6.158322 12.254537 3.146472 34 H 3.240310 5.024810 1.926597 8.153880 4.379540 35 H 5.091819 6.134264 3.316795 10.937738 6.148447 36 H 6.934098 8.957776 3.345121 7.701199 8.230988 37 H 6.902249 9.100685 4.065603 5.629547 8.100266 38 H 8.074627 10.298528 5.830889 3.486539 9.107533 39 H 6.608604 8.667152 4.894245 3.488626 7.466377 40 H 5.125121 7.217617 2.531494 5.640640 6.215431 41 H 4.196900 4.556794 4.942405 10.723186 4.594480 42 H 7.120780 6.243613 8.279356 14.921391 7.130481 43 H 6.708249 6.092744 7.438252 14.686566 6.977173 44 H 3.264807 3.956931 4.075651 10.947821 4.120871 45 H 2.523660 4.182057 2.755796 9.192161 3.748616 46 H 5.638682 6.963352 3.005633 9.656831 6.667045 47 H 6.640036 7.924749 3.473624 10.551783 7.746012 48 H 6.091827 6.952074 4.187224 11.338738 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388762 1.551769 0.000000 14 C 4.799180 2.544831 1.563289 0.000000 15 C 5.896317 3.918946 2.562303 1.535140 0.000000 16 C 5.461462 2.976641 2.526548 1.506890 2.481698 17 C 7.237791 4.808592 4.825693 3.916773 4.665479 18 C 6.683509 4.390942 4.276055 3.673051 4.351092 19 C 10.353843 8.949676 8.925097 8.920529 9.277414 20 C 7.387563 5.362559 5.286357 4.937422 5.489175 21 C 8.365374 6.396189 6.523596 6.143403 6.775209 22 C 9.237260 7.470440 7.587992 7.340621 7.892479 23 C 9.237504 7.659399 7.622375 7.539135 7.942378 24 C 8.361473 6.822430 6.598027 6.600062 6.885343 25 C 7.393948 5.630950 5.346566 5.240358 5.574643 26 C 3.312241 2.515428 1.525467 2.537262 2.998431 27 C 3.733277 3.583269 2.536151 3.621078 3.663094 28 C 4.392414 4.718428 3.805988 4.763874 4.652949 29 C 4.696470 5.075808 4.348174 5.118548 5.093233 30 C 4.363302 4.385913 3.844229 4.417130 4.635806 31 C 3.673407 3.103703 2.557324 3.122599 3.616087 32 H 3.130963 4.462805 5.222112 6.635894 7.636990 33 H 1.080384 2.861606 3.594210 4.875570 5.920588 34 H 4.389742 2.661083 1.930696 2.485960 3.081536 35 H 4.913534 2.739269 2.163948 1.091797 2.153539 36 H 8.160987 5.769699 5.885187 4.952578 5.662066 37 H 8.606935 6.548170 6.812009 6.305735 7.047746 38 H 10.069859 8.328704 8.547205 8.269703 8.869796 39 H 8.610414 7.278938 6.940005 7.076446 7.228356 40 H 6.852244 5.148993 4.634730 4.618812 4.803905 41 H 4.024915 3.829148 2.732845 3.865114 3.816759 42 H 5.526599 6.122713 5.430972 6.168526 6.056253 43 H 5.006303 5.062281 4.689683 5.088592 5.346717 44 H 2.723267 1.089737 2.184722 2.814952 4.226702 45 H 3.298485 1.089316 2.176824 2.736660 4.182305 46 H 6.074416 4.221434 2.782928 2.168995 1.091234 47 H 6.848085 4.711420 3.512071 2.171571 1.091891 48 H 5.883480 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869706 6.254535 5.763081 10.292245 6.769298 27 C 4.877806 7.244394 6.563977 10.535795 7.381050 28 C 6.127382 8.531595 7.912613 11.871857 8.758440 29 C 6.575977 8.989100 8.555116 12.914875 9.551437 30 C 5.869773 8.217948 7.963213 12.726341 9.094280 31 C 4.530910 6.860399 6.611948 11.482059 7.765376 32 H 6.779018 7.973400 7.071333 8.867049 7.150536 33 H 5.740627 7.649314 7.230125 11.270943 8.083619 34 H 2.445984 4.195740 3.181161 7.097623 3.785464 35 H 2.120253 4.266507 4.331820 9.798679 5.703149 36 H 3.489727 1.079266 2.204936 6.597064 2.932592 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401412 40 H 3.783512 4.021952 2.686500 4.590662 2.147845 41 H 4.900498 7.147467 6.293478 9.781195 6.924267 42 H 7.639222 10.054420 9.630716 13.933072 10.621335 43 H 6.510202 8.773467 8.659126 13.614198 9.865134 44 H 3.389462 5.162093 5.012115 9.861832 6.124741 45 H 2.567873 3.954211 3.546378 8.108538 4.479406 46 H 2.769445 4.792798 4.198924 8.597024 5.102458 47 H 2.685325 4.465143 4.391716 9.445799 5.586976 48 H 3.436884 5.699009 5.407384 10.257676 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033768 9.073288 9.029020 7.928286 6.721088 27 C 8.705550 9.613110 9.370701 8.156641 7.073608 28 C 10.085667 10.994650 10.729918 9.495002 8.434895 29 C 10.841083 11.849028 11.710626 10.531155 9.390535 30 C 10.317574 11.424330 11.447899 10.363342 9.135170 31 C 8.963794 10.093223 10.176073 9.142639 7.883922 32 H 7.917759 8.355871 8.079619 7.322226 6.826834 33 H 9.088026 10.045296 10.103868 9.211501 8.163377 34 H 5.109456 5.999501 5.842561 4.729587 3.542760 35 H 6.797258 8.065741 8.394297 7.543097 6.170721 36 H 2.929112 4.246172 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061007 8.686974 7.420037 6.437896 42 H 11.917868 12.915111 12.748398 11.548538 10.429320 43 H 11.041037 12.199882 12.307107 11.269301 10.008654 44 H 7.079141 8.231547 8.542502 7.773717 6.544861 45 H 5.410643 6.504519 6.799903 6.087554 4.905430 46 H 6.455617 7.444934 7.325025 6.171659 4.940261 47 H 6.781537 7.939869 8.095277 7.133371 5.819701 48 H 7.837382 8.942260 8.944790 7.837646 6.554606 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632435 5.621126 6.441395 7.202592 7.212382 33 H 3.159453 3.675177 4.079872 4.074816 3.605344 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761888 4.036647 4.988409 5.045185 4.093222 36 H 7.308950 8.319966 9.601895 10.029272 9.214221 37 H 8.332916 9.145077 10.510842 11.152257 10.504625 38 H 10.048670 10.634187 12.017440 12.841755 12.370586 39 H 8.152621 8.197150 9.483172 10.611990 10.585484 40 H 5.907140 6.143118 7.482460 8.487881 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737688 3.985002 4.916953 4.971745 4.037032 45 H 3.460847 4.488791 5.708101 6.128457 5.422340 46 H 3.319683 3.649376 4.728954 5.435021 5.218850 47 H 4.008406 4.724710 5.634925 5.958565 5.406881 48 H 2.672291 3.194734 3.928176 4.238170 3.852596 31 32 33 34 35 31 C 0.000000 32 H 6.475106 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010045 4.969409 0.000000 35 H 2.826926 7.126648 4.785347 3.487391 0.000000 36 H 7.859410 8.783173 8.577302 5.236164 5.210871 37 H 9.129084 8.378762 9.263215 5.637353 6.806619 38 H 11.024124 9.108288 10.881008 7.021751 8.932120 39 H 9.440413 7.369390 9.486374 5.014770 8.081942 40 H 7.132143 6.467041 7.583496 2.759775 5.632370 41 H 3.363346 5.283839 4.235003 3.181683 4.520637 42 H 3.383818 7.982193 4.839196 6.933177 6.051488 43 H 2.132396 7.998758 4.107301 6.554534 4.561644 44 H 2.797591 5.158134 2.682895 3.643482 2.564171 45 H 4.097909 4.599054 3.786453 2.557940 3.027857 46 H 4.243019 7.410257 6.252604 2.657528 3.060027 47 H 4.430193 8.593123 6.840834 3.887152 2.515054 48 H 3.071205 7.888891 5.748366 3.758115 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291924 4.950758 2.470610 0.000000 41 H 8.223418 8.818508 10.104421 7.357886 5.461455 42 H 11.090574 12.234538 13.913006 11.588441 9.506450 43 H 9.720769 11.144193 13.114227 11.544355 9.240914 44 H 6.057764 7.089642 9.035787 8.288368 6.108153 45 H 4.862692 5.513342 7.320654 6.657542 4.598265 46 H 5.800501 6.886160 8.469124 6.398716 4.061167 47 H 5.352242 6.962546 8.868292 7.552886 5.162268 48 H 6.692219 8.111072 9.929684 8.105292 5.719401 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970762 4.510922 0.000000 45 H 4.571636 7.186171 6.067961 1.770419 0.000000 46 H 3.490863 6.388995 6.052373 4.763449 4.409802 47 H 4.893710 6.871962 5.985339 4.911930 4.828103 48 H 3.557455 5.133463 4.547536 4.419073 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724465 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708773311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000005 0.000015 -0.000015 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1283 221. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 0.000000458 0.000000090 2 9 0.000000409 0.000000910 0.000000496 3 9 0.000000014 0.000000463 -0.000000090 4 8 0.000000019 -0.000000154 0.000000019 5 7 0.000000648 0.000000383 0.000000107 6 7 0.000000457 -0.000000284 0.000000652 7 7 0.000000624 -0.000000019 0.000000498 8 7 -0.000000306 0.000000223 -0.000000197 9 7 -0.000000493 -0.000001771 -0.000000954 10 6 0.000000879 -0.000001073 0.000000367 11 6 0.000000297 -0.000000470 0.000000509 12 6 0.000000418 -0.000000040 0.000000282 13 6 -0.000000193 0.000000508 0.000000071 14 6 -0.000000072 0.000000549 0.000000029 15 6 -0.000000468 0.000000749 -0.000000111 16 6 0.000000337 0.000000242 0.000000098 17 6 -0.000000105 0.000000025 -0.000000166 18 6 -0.000000115 -0.000000184 -0.000000066 19 6 -0.000000413 -0.000001588 -0.000000746 20 6 -0.000000244 -0.000000519 -0.000000392 21 6 -0.000000177 -0.000000652 -0.000000409 22 6 -0.000000239 -0.000001069 -0.000000506 23 6 -0.000000353 -0.000001169 -0.000000625 24 6 -0.000000446 -0.000000936 -0.000000673 25 6 -0.000000441 -0.000000674 -0.000000499 26 6 0.000000070 0.000000500 0.000000211 27 6 0.000000007 0.000000402 0.000000090 28 6 -0.000000280 0.000000693 0.000000383 29 6 0.000000170 0.000000906 0.000000214 30 6 0.000000232 0.000001015 0.000000500 31 6 0.000000135 0.000000824 0.000000509 32 1 0.000000801 -0.000000825 0.000000381 33 1 0.000000856 0.000000233 0.000000752 34 1 -0.000000074 -0.000000097 -0.000000150 35 1 -0.000000017 0.000000766 0.000000240 36 1 -0.000000111 -0.000000009 -0.000000076 37 1 -0.000000079 -0.000000608 -0.000000208 38 1 -0.000000198 -0.000001187 -0.000000472 39 1 -0.000000517 -0.000001099 -0.000000776 40 1 -0.000000399 -0.000000493 -0.000000500 41 1 -0.000000169 0.000000214 -0.000000104 42 1 0.000000082 0.000001079 0.000000402 43 1 0.000000295 0.000001265 0.000000625 44 1 0.000000498 0.000000384 0.000000453 45 1 0.000000331 -0.000000005 0.000000318 46 1 -0.000000491 0.000000465 -0.000000295 47 1 -0.000000507 0.000000830 -0.000000189 48 1 -0.000000394 0.000000838 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000083 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 50 DE= -8.64D-12 DEPred=-3.08D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00267 0.00318 0.00389 0.00798 Eigenvalues --- 0.00975 0.01083 0.01329 0.01458 0.01644 Eigenvalues --- 0.01819 0.01902 0.02040 0.02123 0.02126 Eigenvalues --- 0.02177 0.02189 0.02218 0.02224 0.02229 Eigenvalues --- 0.02237 0.02239 0.02260 0.02263 0.02269 Eigenvalues --- 0.02281 0.02297 0.02301 0.02331 0.02447 Eigenvalues --- 0.02508 0.02519 0.02756 0.03253 0.04389 Eigenvalues --- 0.04705 0.04951 0.05169 0.05440 0.05531 Eigenvalues --- 0.05610 0.05987 0.06701 0.06790 0.07120 Eigenvalues --- 0.07320 0.08510 0.08537 0.09543 0.12656 Eigenvalues --- 0.15252 0.15615 0.15802 0.15981 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16025 0.16060 0.16240 0.17337 0.17365 Eigenvalues --- 0.18866 0.19387 0.21006 0.22038 0.22140 Eigenvalues --- 0.22642 0.23032 0.23289 0.23421 0.23716 Eigenvalues --- 0.24137 0.24526 0.24804 0.24984 0.25005 Eigenvalues --- 0.25075 0.25480 0.25747 0.25874 0.26530 Eigenvalues --- 0.27673 0.29234 0.29574 0.30286 0.30652 Eigenvalues --- 0.32519 0.33108 0.33957 0.34555 0.34661 Eigenvalues --- 0.34718 0.34904 0.34963 0.35079 0.35495 Eigenvalues --- 0.35535 0.35570 0.35597 0.35605 0.35682 Eigenvalues --- 0.35792 0.35958 0.36054 0.36266 0.36418 Eigenvalues --- 0.38726 0.40448 0.40502 0.42522 0.42739 Eigenvalues --- 0.43294 0.43637 0.45996 0.46116 0.46654 Eigenvalues --- 0.47141 0.47242 0.47276 0.47700 0.47787 Eigenvalues --- 0.48401 0.48701 0.49856 0.51797 0.52265 Eigenvalues --- 0.52697 0.53121 0.54032 0.55916 0.59924 Eigenvalues --- 0.64669 0.66997 1.30706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.26579771D-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: 0.51521 0.48479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90099 -0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A23 1.86939 0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 -0.00000 0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 -0.00000 0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 -0.00000 0.00000 -0.00000 2.11261 A49 2.09397 -0.00000 0.00000 -0.00000 0.00000 2.09398 A50 2.07660 0.00000 -0.00000 0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.508941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977356 7.926622 6.672206 2 9 0 -1.993577 10.817235 2.821827 3 9 0 2.363547 9.382185 -0.058460 4 8 0 1.085036 8.419798 4.465502 5 7 0 1.126383 11.195097 5.090712 6 7 0 2.138372 10.916551 5.943541 7 7 0 2.709288 12.614164 4.570783 8 7 0 -0.491438 7.381721 6.489785 9 7 0 3.767675 4.254595 11.992266 10 6 0 3.059546 11.790726 5.592807 11 6 0 1.488234 12.206454 4.283105 12 6 0 -0.102292 10.427909 5.114147 13 6 0 -0.055350 9.191509 4.177613 14 6 0 -1.350354 8.337795 4.372577 15 6 0 -1.366083 7.115836 3.443478 16 6 0 -1.476980 7.878976 5.802321 17 6 0 -2.193300 7.229920 8.033610 18 6 0 -0.873910 7.013872 7.765442 19 6 0 2.984725 4.723034 11.280287 20 6 0 0.121514 6.431384 8.682721 21 6 0 -0.114394 6.372639 10.060457 22 6 0 0.817956 5.811166 10.914696 23 6 0 2.013817 5.303001 10.398434 24 6 0 2.264738 5.363676 9.025162 25 6 0 1.323225 5.924321 8.178949 26 6 0 0.067500 9.650291 2.727966 27 6 0 1.176741 9.297966 1.963414 28 6 0 1.279860 9.738288 0.655712 29 6 0 0.315435 10.527901 0.056546 30 6 0 -0.796425 10.886755 0.807889 31 6 0 -0.896778 10.445711 2.113907 32 1 0 4.015552 11.841493 6.094844 33 1 0 0.838712 12.610045 3.519912 34 1 0 0.919202 7.979472 5.321643 35 1 0 -2.207793 8.972039 4.139012 36 1 0 -2.743514 7.004458 8.934302 37 1 0 -1.027607 6.783569 10.475244 38 1 0 0.628511 5.771658 11.980931 39 1 0 3.192397 4.969834 8.626556 40 1 0 1.512485 5.966242 7.113619 41 1 0 1.953125 8.681996 2.395797 42 1 0 0.435097 10.851221 -0.970229 43 1 0 -1.586105 11.502904 0.395105 44 1 0 -0.929110 11.081858 4.838015 45 1 0 -0.242571 10.104486 6.144840 46 1 0 -0.482444 6.499387 3.616582 47 1 0 -2.255716 6.510050 3.627334 48 1 0 -1.374932 7.425201 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914152 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479483 3.876179 5.597428 2.845151 0.000000 6 N 5.970033 5.179572 6.199113 3.086729 1.352415 7 N 7.663351 5.329609 5.656422 4.499110 2.188530 8 N 2.551466 5.245293 7.418377 2.767779 4.372253 9 N 9.342497 12.663223 13.171322 9.010973 10.137970 10 C 7.248489 5.844662 6.182419 4.066038 2.084225 11 C 6.630706 4.023465 5.252795 3.812427 1.343877 12 C 4.117035 2.997209 5.824926 2.421364 1.448713 13 C 4.044880 2.870168 4.881776 1.406733 2.498922 14 C 2.846840 2.994359 5.875193 2.438541 3.848911 15 C 3.698413 3.805332 5.595538 2.958519 5.056297 16 C 1.734963 4.217059 7.166452 2.939983 4.275576 17 C 1.718592 6.330197 9.533031 4.989458 5.950090 18 C 2.540229 6.337078 8.792240 4.087016 5.351448 19 C 8.188027 11.552849 12.274393 7.982241 9.146140 20 C 3.985085 7.619671 9.494324 4.760998 6.050228 21 C 4.700177 8.699628 10.843894 6.077254 7.035197 22 C 6.072748 9.922700 11.642645 6.961925 7.937294 23 C 6.758696 10.191710 11.229812 6.765851 7.979740 24 C 6.291633 9.292789 9.933296 5.614453 7.126095 25 C 4.977398 7.977503 8.994109 4.480383 6.112041 26 C 5.272495 2.370360 3.620481 2.359772 3.015000 27 C 6.427273 3.618835 2.345969 2.653306 3.658092 28 C 7.589745 4.070819 1.345819 4.036196 4.670661 29 C 7.834289 3.614143 2.349607 4.947249 5.142530 30 C 6.921638 2.343918 3.605512 4.796239 4.704768 31 C 5.608271 1.357258 4.059555 3.682649 3.676428 32 H 8.034944 6.918914 6.829382 4.790687 3.126245 33 H 6.814234 3.423938 5.054597 4.302672 2.133599 34 H 4.124315 4.773496 5.744497 0.976916 3.230557 35 H 2.846436 2.277195 6.219658 3.354741 4.118793 36 H 2.454006 7.243068 10.611570 6.052368 6.878281 37 H 4.423933 8.705076 11.367130 6.577043 7.286593 38 H 6.769691 10.780649 12.688309 7.981399 8.782750 39 H 7.115331 9.735569 9.776775 5.801516 7.451477 40 H 4.919005 7.365058 7.989473 3.635267 5.619800 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865942 4.503254 2.590041 5.990109 6.109921 43 H 7.357130 2.554438 4.505876 5.762696 5.431488 44 H 4.185103 2.295241 6.140517 3.358886 2.074061 45 H 3.535571 3.823147 6.767164 2.724132 2.043197 46 H 4.195047 4.643163 5.469563 2.620235 5.177941 47 H 3.434921 4.389693 6.570527 3.938310 5.960683 48 H 4.593050 3.474054 4.882167 3.364393 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439516 6.426950 0.000000 9 N 9.144580 11.228579 7.628647 0.000000 10 C 1.317482 1.358406 5.731787 9.912002 0.000000 11 C 2.200812 1.319075 5.662737 11.307478 2.087384 12 C 2.438696 3.602768 3.364979 10.019729 3.476148 13 C 3.302527 4.417281 2.968442 10.002871 4.296660 14 C 4.614013 5.899772 2.476769 10.046213 5.732269 15 C 5.742556 6.936215 3.180517 10.374196 6.786782 16 C 4.724148 6.439218 1.300447 8.885829 5.993810 17 C 6.059951 8.063288 2.302774 7.749628 7.372303 18 C 5.255860 7.376207 1.381629 6.857402 6.558258 19 C 8.219295 10.361623 6.488546 1.157307 9.072226 20 C 5.629169 7.863293 2.467350 5.383863 6.848514 21 C 6.532310 8.778743 3.729625 4.825811 7.706455 22 C 7.247125 9.492268 4.874525 3.504984 8.312783 23 C 7.167533 9.375410 5.086739 2.591423 8.141141 24 C 6.351911 8.521074 4.254074 3.506078 7.329376 25 C 5.530269 7.726192 2.875812 4.827494 6.642112 26 C 4.028876 4.377163 4.428330 11.341608 4.662737 27 C 4.402950 4.488234 5.190651 11.520694 4.788664 28 C 5.485115 5.063764 6.536614 12.836572 5.635131 29 C 6.175019 5.519181 7.206668 13.918826 6.306747 30 C 5.915137 5.425250 6.682981 13.780669 6.211371 31 C 4.909167 4.872590 5.357298 12.556632 5.437307 32 H 2.098146 2.150839 6.352835 9.612598 1.081002 33 H 3.229708 2.145554 6.158313 12.254515 3.146472 34 H 3.240303 5.024795 1.926595 8.153877 4.379527 35 H 5.091817 6.134264 3.316794 10.937737 6.148446 36 H 6.934113 8.957798 3.345121 7.701199 8.231006 37 H 6.902266 9.100707 4.065604 5.629547 8.100285 38 H 8.074632 10.298535 5.830889 3.486540 9.107537 39 H 6.608553 8.667091 4.894245 3.488626 7.466314 40 H 5.125072 7.217563 2.531493 5.640640 6.215374 41 H 4.196908 4.556785 4.942403 10.723184 4.594480 42 H 7.120789 6.243614 8.279355 14.921388 7.130487 43 H 6.708255 6.092749 7.438251 14.686561 6.977179 44 H 3.264806 3.956933 4.075650 10.947813 4.120872 45 H 2.523659 4.182058 2.755789 9.192154 3.748616 46 H 5.638683 6.963343 3.005643 9.656846 6.667040 47 H 6.640036 7.924744 3.473631 10.551796 7.746008 48 H 6.091830 6.952070 4.187231 11.338749 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799177 2.544830 1.563289 0.000000 15 C 5.896312 3.918946 2.562302 1.535140 0.000000 16 C 5.461463 2.976644 2.526549 1.506890 2.481698 17 C 7.237808 4.808608 4.825699 3.916773 4.665470 18 C 6.683509 4.390946 4.276057 3.673052 4.351093 19 C 10.353820 8.949668 8.925094 8.920530 9.277424 20 C 7.387555 5.362558 5.286357 4.937423 5.489179 21 C 8.365381 6.396198 6.523601 6.143404 6.775211 22 C 9.237260 7.470445 7.587995 7.340623 7.892483 23 C 9.237486 7.659393 7.622372 7.539136 7.942387 24 C 8.361439 6.822414 6.598018 6.600062 6.885356 25 C 7.393918 5.630935 5.346558 5.240358 5.574655 26 C 3.312237 2.515428 1.525467 2.537262 2.998430 27 C 3.733269 3.583269 2.536151 3.621078 3.663092 28 C 4.392408 4.718428 3.805988 4.763873 4.652946 29 C 4.696467 5.075807 4.348174 5.118548 5.093230 30 C 4.363302 4.385912 3.844229 4.417130 4.635803 31 C 3.673407 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462805 5.222110 6.635891 7.636987 33 H 1.080384 2.861606 3.594205 4.875568 5.920582 34 H 4.389730 2.661081 1.930697 2.485961 3.081542 35 H 4.913535 2.739267 2.163948 1.091797 2.153539 36 H 8.161010 5.769719 5.885194 4.952578 5.662056 37 H 8.606957 6.548189 6.812019 6.305738 7.047744 38 H 10.069868 8.328714 8.547211 8.269705 8.869799 39 H 8.610365 7.278913 6.939992 7.076446 7.228372 40 H 6.852199 5.148967 4.634715 4.618811 4.803921 41 H 4.024905 3.829149 2.732845 3.865114 3.816758 42 H 5.526597 6.122713 5.430972 6.168526 6.056250 43 H 5.006305 5.062279 4.689683 5.088592 5.346714 44 H 2.723269 1.089737 2.184722 2.814953 4.226702 45 H 3.298486 1.089316 2.176824 2.736658 4.182305 46 H 6.074408 4.221434 2.782927 2.168995 1.091234 47 H 6.848081 4.711419 3.512071 2.171571 1.091891 48 H 5.883476 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254539 5.763082 10.292242 6.769297 27 C 4.877805 7.244396 6.563977 10.535793 7.381049 28 C 6.127381 8.531596 7.912612 11.871855 8.758439 29 C 6.575978 8.989103 8.555117 12.914873 9.551437 30 C 5.869774 8.217953 7.963214 12.726338 9.094280 31 C 4.530911 6.860405 6.611950 11.482056 7.765375 32 H 6.779013 7.973409 7.071327 8.867010 7.150519 33 H 5.740630 7.649334 7.230128 11.270924 8.083614 34 H 2.445984 4.195743 3.181161 7.097620 3.785463 35 H 2.120253 4.266507 4.331819 9.798678 5.703148 36 H 3.489727 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293477 9.781193 6.924267 42 H 7.639222 10.054422 9.630716 13.933069 10.621334 43 H 6.510203 8.773473 8.659128 13.614195 9.865133 44 H 3.389469 5.162115 5.012124 9.861826 6.124744 45 H 2.567875 3.954229 3.546384 8.108531 4.479406 46 H 2.769444 4.792790 4.198926 8.597038 5.102465 47 H 2.685322 4.465128 4.391715 9.445810 5.586980 48 H 3.436884 5.699002 5.407385 10.257687 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073291 9.029017 7.928278 6.721080 27 C 8.705555 9.613114 9.370700 8.156633 7.073600 28 C 10.085672 10.994653 10.729916 9.494994 8.434888 29 C 10.841088 11.849031 11.710624 10.531148 9.390528 30 C 10.317579 11.424333 11.447897 10.363335 9.135163 31 C 8.963799 10.093225 10.176071 9.142631 7.883915 32 H 7.917759 8.355862 8.079586 7.322174 6.826789 33 H 9.088034 10.045298 10.103852 9.211471 8.163350 34 H 5.109461 5.999503 5.842558 4.729578 3.542750 35 H 6.797258 8.065741 8.394296 7.543095 6.170719 36 H 2.929111 4.246172 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061011 8.686972 7.420029 6.437888 42 H 11.917872 12.915114 12.748396 11.548532 10.429314 43 H 11.041041 12.199885 12.307105 11.269294 10.008648 44 H 7.079153 8.231554 8.542498 7.773704 6.544849 45 H 5.410653 6.504525 6.799898 6.087540 4.905416 46 H 6.455621 7.444942 7.325037 6.171676 4.940277 47 H 6.781534 7.939870 8.095287 7.133388 5.819716 48 H 7.837384 8.942264 8.944799 7.837659 6.554617 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632437 5.621129 6.441401 7.202599 7.212389 33 H 3.159445 3.675162 4.079858 4.074807 3.605340 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045187 4.093224 36 H 7.308956 8.319968 9.601897 10.029276 9.214227 37 H 8.332926 9.145086 10.510850 11.152266 10.504634 38 H 10.048676 10.634193 12.017446 12.841761 12.370592 39 H 8.152608 8.197137 9.483159 10.611978 10.585472 40 H 5.907126 6.143103 7.482447 8.487869 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984999 4.916949 4.971741 4.037027 45 H 3.460847 4.488792 5.708102 6.128456 5.422338 46 H 3.319679 3.649370 4.728948 5.435015 5.218845 47 H 4.008405 4.724709 5.634923 5.958563 5.406880 48 H 2.672291 3.194734 3.928175 4.238167 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475110 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010033 4.969398 0.000000 35 H 2.826928 7.126645 4.785349 3.487392 0.000000 36 H 7.859417 8.783189 8.577329 5.236167 5.210871 37 H 9.129093 8.378780 9.263239 5.637362 6.806620 38 H 11.024130 9.108291 10.881018 7.021756 8.932119 39 H 9.440401 7.369317 9.486330 5.014757 8.081940 40 H 7.132131 6.466978 7.583456 2.759756 5.632368 41 H 3.363347 5.283841 4.234988 3.181684 4.520638 42 H 3.383818 7.982202 4.839187 6.933178 6.051490 43 H 2.132396 7.998765 4.107301 6.554534 4.561646 44 H 2.797587 5.158135 2.682899 3.643481 2.564171 45 H 4.097907 4.599055 3.786455 2.557940 3.027851 46 H 4.243015 7.410252 6.252594 2.657535 3.060027 47 H 4.430192 8.593119 6.840831 3.887157 2.515055 48 H 3.071202 7.888891 5.748359 3.758123 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818517 10.104428 7.357873 5.461439 42 H 11.090577 12.234547 13.913013 11.588430 9.506439 43 H 9.720777 11.144202 13.114232 11.544344 9.240904 44 H 6.057790 7.089664 9.035799 8.288347 6.108133 45 H 4.862714 5.513362 7.320666 6.657520 4.598241 46 H 5.800490 6.886160 8.469129 6.398736 4.061188 47 H 5.352223 6.962537 8.868290 7.552908 5.162291 48 H 6.692209 8.111071 9.929687 8.105308 5.719416 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970758 4.510917 0.000000 45 H 4.571639 7.186171 6.067958 1.770419 0.000000 46 H 3.490859 6.388989 6.052368 4.763449 4.409804 47 H 4.893708 6.871960 5.985338 4.911931 4.828102 48 H 3.557457 5.133460 4.547533 4.419071 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710785611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 -0.000007 0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000514 0.000000098 2 9 0.000000294 0.000000922 0.000000524 3 9 -0.000000136 0.000000530 0.000000029 4 8 -0.000000089 0.000000000 -0.000000061 5 7 0.000000560 -0.000000065 0.000000367 6 7 0.000000555 -0.000000525 0.000000300 7 7 0.000000717 -0.000000264 0.000000525 8 7 -0.000000188 -0.000000050 -0.000000148 9 7 -0.000000570 -0.000001778 -0.000000996 10 6 0.000000638 -0.000000596 0.000000438 11 6 0.000000681 -0.000000030 0.000000556 12 6 0.000000356 0.000000122 0.000000348 13 6 0.000000072 0.000000307 0.000000157 14 6 -0.000000111 0.000000512 0.000000060 15 6 -0.000000409 0.000000677 -0.000000155 16 6 -0.000000120 0.000000308 -0.000000056 17 6 -0.000000041 0.000000096 -0.000000077 18 6 -0.000000216 -0.000000181 -0.000000080 19 6 -0.000000154 -0.000001682 -0.000000550 20 6 -0.000000229 -0.000000499 -0.000000365 21 6 -0.000000164 -0.000000644 -0.000000395 22 6 -0.000000373 -0.000000941 -0.000000426 23 6 -0.000000462 -0.000001135 -0.000000721 24 6 -0.000000430 -0.000001012 -0.000000836 25 6 -0.000000439 -0.000000667 -0.000000493 26 6 0.000000075 0.000000518 0.000000218 27 6 -0.000000044 0.000000432 0.000000093 28 6 -0.000000033 0.000000631 0.000000144 29 6 0.000000087 0.000000922 0.000000342 30 6 0.000000197 0.000001017 0.000000471 31 6 0.000000220 0.000000817 0.000000377 32 1 0.000000721 -0.000000852 0.000000362 33 1 0.000000742 0.000000219 0.000000692 34 1 -0.000000117 -0.000000071 -0.000000146 35 1 0.000000017 0.000000741 0.000000234 36 1 -0.000000095 0.000000051 -0.000000076 37 1 -0.000000037 -0.000000547 -0.000000214 38 1 -0.000000151 -0.000001148 -0.000000458 39 1 -0.000000530 -0.000001173 -0.000000766 40 1 -0.000000430 -0.000000554 -0.000000495 41 1 -0.000000140 0.000000200 -0.000000065 42 1 0.000000101 0.000001075 0.000000390 43 1 0.000000309 0.000001245 0.000000618 44 1 0.000000495 0.000000357 0.000000502 45 1 0.000000350 0.000000013 0.000000306 46 1 -0.000000519 0.000000482 -0.000000297 47 1 -0.000000516 0.000000842 -0.000000191 48 1 -0.000000402 0.000000867 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000069 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 51 DE= 1.73D-11 DEPred=-2.51D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00298 0.00385 0.00477 0.00794 Eigenvalues --- 0.00977 0.01050 0.01324 0.01458 0.01643 Eigenvalues --- 0.01819 0.01903 0.02037 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02229 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02269 Eigenvalues --- 0.02282 0.02298 0.02301 0.02331 0.02443 Eigenvalues --- 0.02509 0.02518 0.02743 0.03257 0.04393 Eigenvalues --- 0.04671 0.04939 0.05170 0.05422 0.05530 Eigenvalues --- 0.05611 0.05995 0.06678 0.06726 0.07005 Eigenvalues --- 0.07485 0.08508 0.08520 0.09548 0.12639 Eigenvalues --- 0.15231 0.15601 0.15805 0.15977 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16025 0.16065 0.16244 0.17322 0.17336 Eigenvalues --- 0.18867 0.19360 0.21150 0.22037 0.22161 Eigenvalues --- 0.22966 0.23117 0.23239 0.23454 0.23740 Eigenvalues --- 0.24118 0.24540 0.24804 0.24982 0.25004 Eigenvalues --- 0.25081 0.25473 0.25780 0.25889 0.26512 Eigenvalues --- 0.27588 0.29216 0.29573 0.30254 0.30622 Eigenvalues --- 0.32474 0.33112 0.33965 0.34551 0.34658 Eigenvalues --- 0.34718 0.34881 0.34963 0.35077 0.35492 Eigenvalues --- 0.35534 0.35569 0.35595 0.35604 0.35681 Eigenvalues --- 0.35791 0.35954 0.36052 0.36268 0.36424 Eigenvalues --- 0.38674 0.40477 0.40692 0.42508 0.42738 Eigenvalues --- 0.43233 0.43638 0.45949 0.46119 0.46656 Eigenvalues --- 0.47141 0.47222 0.47274 0.47688 0.47781 Eigenvalues --- 0.48374 0.48683 0.49827 0.51803 0.52273 Eigenvalues --- 0.52713 0.53141 0.54037 0.55903 0.59903 Eigenvalues --- 0.64625 0.66990 1.30734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.03677341D-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= 2.17845973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.862731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977340 7.926664 6.672220 2 9 0 -1.993584 10.817215 2.821815 3 9 0 2.363566 9.382201 -0.058450 4 8 0 1.085043 8.419807 4.465508 5 7 0 1.126366 11.195110 5.090709 6 7 0 2.138357 10.916575 5.943540 7 7 0 2.709252 12.614202 4.570789 8 7 0 -0.491437 7.381707 6.489781 9 7 0 3.767660 4.254543 11.992252 10 6 0 3.059519 11.790766 5.592813 11 6 0 1.488205 12.206476 4.283108 12 6 0 -0.102301 10.427911 5.114145 13 6 0 -0.055347 9.191509 4.177613 14 6 0 -1.350346 8.337786 4.372574 15 6 0 -1.366060 7.115822 3.443482 16 6 0 -1.476975 7.878976 5.802321 17 6 0 -2.193286 7.229962 8.033625 18 6 0 -0.873904 7.013882 7.765446 19 6 0 2.984714 4.722993 11.280276 20 6 0 0.121516 6.431382 8.682721 21 6 0 -0.114369 6.372678 10.060463 22 6 0 0.817977 5.811194 10.914698 23 6 0 2.013811 5.302973 10.398426 24 6 0 2.264709 5.363606 9.025148 25 6 0 1.323201 5.924264 8.178939 26 6 0 0.067504 9.650290 2.727966 27 6 0 1.176752 9.297974 1.963418 28 6 0 1.279872 9.738294 0.655716 29 6 0 0.315443 10.527897 0.056545 30 6 0 -0.796424 10.886742 0.807882 31 6 0 -0.896778 10.445699 2.113901 32 1 0 4.015523 11.841544 6.094852 33 1 0 0.838678 12.610060 3.519914 34 1 0 0.919206 7.979475 5.321645 35 1 0 -2.207789 8.972022 4.139000 36 1 0 -2.743496 7.004521 8.934325 37 1 0 -1.027560 6.783652 10.475255 38 1 0 0.628551 5.771718 11.980938 39 1 0 3.192347 4.969722 8.626535 40 1 0 1.512442 5.966154 7.113604 41 1 0 1.953140 8.682012 2.395807 42 1 0 0.435106 10.851217 -0.970230 43 1 0 -1.586108 11.502882 0.395093 44 1 0 -0.929126 11.081852 4.838012 45 1 0 -0.242578 10.104488 6.144838 46 1 0 -0.482418 6.499380 3.616595 47 1 0 -2.255690 6.510031 3.627335 48 1 0 -1.374903 7.425182 2.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914130 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649272 4.234056 4.798647 0.000000 5 N 5.479446 3.876180 5.597423 2.845152 0.000000 6 N 5.970000 5.179572 6.199105 3.086729 1.352415 7 N 7.663312 5.329609 5.656428 4.499120 2.188530 8 N 2.551466 5.245296 7.418379 2.767783 4.372268 9 N 9.342497 12.663234 13.171323 9.010979 10.138008 10 C 7.248453 5.844662 6.182419 4.066046 2.084225 11 C 6.630666 4.023465 5.252800 3.812436 1.343878 12 C 4.116999 2.997212 5.824925 2.421363 1.448713 13 C 4.044866 2.870169 4.881775 1.406732 2.498922 14 C 2.846841 2.994357 5.875195 2.438541 3.848912 15 C 3.698438 3.805334 5.595544 2.958517 5.056298 16 C 1.734962 4.217054 7.166455 2.939984 4.275573 17 C 1.718592 6.330183 9.533032 4.989452 5.950062 18 C 2.540228 6.337074 8.792240 4.087015 5.351445 19 C 8.188026 11.552858 12.274393 7.982246 9.146173 20 C 3.985084 7.619672 9.494324 4.760999 6.050238 21 C 4.700177 8.699619 10.843882 6.077240 7.035177 22 C 6.072748 9.922695 11.642633 6.961914 7.937286 23 C 6.758695 10.191718 11.229812 6.765855 7.979768 24 C 6.291631 9.292806 9.933309 5.614472 7.126154 25 C 4.977395 7.977519 8.994124 4.480405 6.112097 26 C 5.272485 2.370360 3.620481 2.359772 3.014999 27 C 6.427269 3.618836 2.345969 2.653307 3.658089 28 C 7.589742 4.070819 1.345819 4.036196 4.670658 29 C 7.834283 3.614143 2.349607 4.947249 5.142527 30 C 6.921627 2.343918 3.605512 4.796239 4.704767 31 C 5.608257 1.357258 4.059555 3.682649 3.676428 32 H 8.034910 6.918915 6.829381 4.790695 3.126245 33 H 6.814193 3.423937 5.054607 4.302680 2.133599 34 H 4.124308 4.773496 5.744496 0.976916 3.230567 35 H 2.846433 2.277191 6.219656 3.354741 4.118794 36 H 2.454007 7.243050 10.611571 6.052361 6.878245 37 H 4.423935 8.705055 11.367108 6.577018 7.286542 38 H 6.769692 10.780638 12.688290 7.981382 8.782725 39 H 7.115328 9.735596 9.776799 5.801549 7.451564 40 H 4.919000 7.365084 7.989502 3.635313 5.619888 41 H 6.570228 4.507461 2.584974 2.259647 3.776469 42 H 8.865937 4.503254 2.590041 5.990110 6.109917 43 H 7.357118 2.554438 4.505876 5.762696 5.431487 44 H 4.185058 2.295246 6.140519 3.358886 2.074062 45 H 3.535531 3.823151 6.767161 2.724129 2.043196 46 H 4.195071 4.643167 5.469574 2.620234 5.177942 47 H 3.434961 4.389692 6.570533 3.938309 5.960683 48 H 4.593073 3.474057 4.882170 3.364388 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439536 6.426969 0.000000 9 N 9.144628 11.228634 7.628646 0.000000 10 C 1.317482 1.358406 5.731809 9.912060 0.000000 11 C 2.200812 1.319074 5.662753 11.307522 2.087383 12 C 2.438696 3.602768 3.364990 10.019752 3.476148 13 C 3.302527 4.417287 2.968447 10.002879 4.296664 14 C 4.614015 5.899776 2.476768 10.046211 5.732274 15 C 5.742556 6.936222 3.180504 10.374173 6.786787 16 C 4.724148 6.439218 1.300448 8.885829 5.993811 17 C 6.059925 8.063259 2.302774 7.749627 7.372276 18 C 5.255860 7.376206 1.381628 6.857402 6.558260 19 C 8.219338 10.361672 6.488545 1.157307 9.072278 20 C 5.629184 7.863309 2.467350 5.383863 6.848532 21 C 6.532290 8.778722 3.729623 4.825811 7.706434 22 C 7.247119 9.492261 4.874522 3.504984 8.312777 23 C 7.167569 9.375450 5.086738 2.591423 8.141184 24 C 6.351987 8.521154 4.254075 3.506079 7.329463 25 C 5.530339 7.726264 2.875814 4.827494 6.642190 26 C 4.028874 4.377169 4.428333 11.341615 4.662740 27 C 4.402944 4.488241 5.190654 11.520698 4.788666 28 C 5.485109 5.063770 6.536616 12.836575 5.635131 29 C 6.175013 5.519184 7.206670 13.918831 6.306747 30 C 5.915134 5.425252 6.682983 13.780677 6.211371 31 C 4.909165 4.872593 5.357301 12.556640 5.437308 32 H 2.098146 2.150840 6.352857 9.612666 1.081002 33 H 3.229708 2.145554 6.158326 12.254554 3.146472 34 H 3.240315 5.024813 1.926598 8.153883 4.379545 35 H 5.091820 6.134265 3.316796 10.937740 6.148449 36 H 6.934079 8.957758 3.345121 7.701198 8.230968 37 H 6.902212 9.100648 4.065600 5.629548 8.100225 38 H 8.074605 10.298505 5.830887 3.486539 9.107507 39 H 6.608662 8.667210 4.894247 3.488627 7.466442 40 H 5.125181 7.217672 2.531497 5.640640 6.215493 41 H 4.196901 4.556793 4.942406 10.723186 4.594483 42 H 7.120782 6.243617 8.279356 14.921392 7.130486 43 H 6.708253 6.092749 7.438253 14.686570 6.977178 44 H 3.264806 3.956931 4.075657 10.947835 4.120870 45 H 2.523659 4.182056 2.755803 9.192176 3.748614 46 H 5.638682 6.963353 3.005625 9.656815 6.667047 47 H 6.640036 7.924750 3.473616 10.551768 7.746013 48 H 6.091828 6.952076 4.187219 11.338725 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388762 1.551769 0.000000 14 C 4.799181 2.544831 1.563290 0.000000 15 C 5.896317 3.918946 2.562303 1.535140 0.000000 16 C 5.461461 2.976639 2.526548 1.506890 2.481699 17 C 7.237779 4.808582 4.825689 3.916774 4.665484 18 C 6.683507 4.390941 4.276054 3.673050 4.351090 19 C 10.353859 8.949688 8.925101 8.920528 9.277403 20 C 7.387567 5.362563 5.286358 4.937421 5.489169 21 C 8.365361 6.396180 6.523589 6.143400 6.775207 22 C 9.237252 7.470436 7.587987 7.340619 7.892474 23 C 9.237517 7.659409 7.622378 7.539134 7.942368 24 C 8.361505 6.822454 6.598037 6.600062 6.885328 25 C 7.393978 5.630973 5.346578 5.240358 5.574629 26 C 3.312242 2.515428 1.525467 2.537262 2.998432 27 C 3.733275 3.583268 2.536151 3.621079 3.663096 28 C 4.392413 4.718428 3.805988 4.763875 4.652952 29 C 4.696470 5.075807 4.348174 5.118549 5.093235 30 C 4.363304 4.385913 3.844229 4.417130 4.635807 31 C 3.673410 3.103703 2.557324 3.122599 3.616088 32 H 3.130963 4.462805 5.222114 6.635896 7.636992 33 H 1.080384 2.861606 3.594209 4.875570 5.920588 34 H 4.389745 2.661085 1.930697 2.485958 3.081531 35 H 4.913535 2.739270 2.163948 1.091797 2.153539 36 H 8.160971 5.769687 5.885182 4.952579 5.662074 37 H 8.606903 6.548148 6.811995 6.305731 7.047749 38 H 10.069841 8.328693 8.547196 8.269700 8.869794 39 H 8.610462 7.278971 6.940022 7.076447 7.228337 40 H 6.852292 5.149030 4.634751 4.618813 4.803885 41 H 4.024911 3.829147 2.732845 3.865116 3.816761 42 H 5.526599 6.122713 5.430972 6.168527 6.056255 43 H 5.006306 5.062281 4.689683 5.088592 5.346718 44 H 2.723268 1.089737 2.184722 2.814952 4.226703 45 H 3.298484 1.089316 2.176824 2.736660 4.182304 46 H 6.074416 4.221433 2.782928 2.168995 1.091234 47 H 6.848086 4.711420 3.512071 2.171571 1.091891 48 H 5.883481 4.244817 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869706 6.254532 5.763081 10.292248 6.769298 27 C 4.877806 7.244393 6.563977 10.535796 7.381050 28 C 6.127382 8.531594 7.912612 11.871857 8.758440 29 C 6.575977 8.989098 8.555115 12.914877 9.551437 30 C 5.869772 8.217945 7.963212 12.726344 9.094281 31 C 4.530909 6.860395 6.611948 11.482063 7.765376 32 H 6.779016 7.973383 7.071329 8.867071 7.150539 33 H 5.740626 7.649303 7.230123 11.270958 8.083623 34 H 2.445983 4.195737 3.181159 7.097625 3.785464 35 H 2.120253 4.266507 4.331820 9.798680 5.703149 36 H 3.489727 1.079266 2.204936 6.597064 2.932591 37 H 4.820584 2.742202 2.723910 4.581781 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783512 4.021948 2.686499 4.590663 2.147845 41 H 4.900499 7.147467 6.293477 9.781194 6.924267 42 H 7.639222 10.054418 9.630715 13.933072 10.621334 43 H 6.510201 8.773464 8.659125 13.614202 9.865134 44 H 3.389460 5.162083 5.012115 9.861845 6.124746 45 H 2.567870 3.954197 3.546377 8.108552 4.479411 46 H 2.769445 4.792804 4.198921 8.597008 5.102450 47 H 2.685326 4.465152 4.391715 9.445784 5.586969 48 H 3.436885 5.699014 5.407382 10.257664 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033761 9.073283 9.029022 7.928295 6.721097 27 C 8.705542 9.613104 9.370702 8.156649 7.073617 28 C 10.085660 10.994644 10.729918 9.495009 8.434903 29 C 10.841077 11.849022 11.710627 10.531162 9.390543 30 C 10.317568 11.424326 11.447901 10.363350 9.135178 31 C 8.963789 10.093219 10.176076 9.142648 7.883931 32 H 7.917737 8.355857 8.079636 7.322272 6.826875 33 H 9.088014 10.045289 10.103879 9.211528 8.163402 34 H 5.109449 5.999495 5.842562 4.729597 3.542772 35 H 6.797257 8.065741 8.394297 7.543098 6.170723 36 H 2.929116 4.246175 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867661 3.403146 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267682 9.060999 8.686973 7.420044 6.437905 42 H 11.917861 12.915105 12.748398 11.548545 10.429327 43 H 11.041031 12.199878 12.307110 11.269310 10.008662 44 H 7.079134 8.231544 8.542513 7.773739 6.544882 45 H 5.410633 6.504515 6.799915 6.087580 4.905456 46 H 6.455613 7.444927 7.325011 6.171639 4.940243 47 H 6.781538 7.939866 8.095264 7.133350 5.819681 48 H 7.837379 8.942254 8.944779 7.837632 6.554593 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377624 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621131 6.441401 7.202598 7.212388 33 H 3.159451 3.675172 4.079868 4.074814 3.605344 34 H 3.200654 3.616968 4.999442 5.880498 5.636457 35 H 2.761888 4.036647 4.988409 5.045184 4.093221 36 H 7.308947 8.319965 9.601894 10.029270 9.214217 37 H 8.332903 9.145063 10.510828 11.152244 10.504612 38 H 10.048661 10.634176 12.017429 12.841745 12.370578 39 H 8.152636 8.197164 9.483185 10.612003 10.585497 40 H 5.907158 6.143136 7.482476 8.487896 8.324973 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737688 3.985001 4.916952 4.971744 4.037032 45 H 3.460847 4.488790 5.708101 6.128456 5.422340 46 H 3.319685 3.649379 4.728958 5.435024 5.218852 47 H 4.008407 4.724712 5.634928 5.958566 5.406882 48 H 2.672292 3.194736 3.928179 4.238172 3.852598 31 32 33 34 35 31 C 0.000000 32 H 6.475111 0.000000 33 H 3.110168 4.160921 0.000000 34 H 4.435052 5.010051 4.969410 0.000000 35 H 2.826924 7.126649 4.785348 3.487390 0.000000 36 H 7.859406 8.783151 8.577289 5.236161 5.210871 37 H 9.129071 8.378717 9.263188 5.637339 6.806617 38 H 11.024117 9.108258 10.880992 7.021741 8.932119 39 H 9.440428 7.369462 9.486416 5.014786 8.081945 40 H 7.132159 6.467107 7.583538 2.759802 5.632373 41 H 3.363346 5.283843 4.234997 3.181683 4.520637 42 H 3.383818 7.982200 4.839194 6.933177 6.051488 43 H 2.132396 7.998763 4.107303 6.554533 4.561643 44 H 2.797591 5.158133 2.682896 3.643484 2.564172 45 H 4.097909 4.599052 3.786453 2.557943 3.027858 46 H 4.243020 7.410260 6.252604 2.657522 3.060027 47 H 4.430193 8.593125 6.840834 3.887148 2.515054 48 H 3.071205 7.888894 5.748366 3.758111 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282466 4.951336 4.297473 0.000000 40 H 4.744074 4.291924 4.950758 2.470611 0.000000 41 H 8.223417 8.818494 10.104409 7.357901 5.461475 42 H 11.090572 12.234525 13.912997 11.588453 9.506464 43 H 9.720765 11.144181 13.114219 11.544369 9.240928 44 H 6.057751 7.089621 9.035777 8.288400 6.108186 45 H 4.862677 5.513317 7.320643 6.657578 4.598305 46 H 5.800508 6.886161 8.469119 6.398691 4.061141 47 H 5.352254 6.962556 8.868294 7.552858 5.162237 48 H 6.692226 8.111073 9.929681 8.105274 5.719384 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970762 4.510922 0.000000 45 H 4.571635 7.186171 6.067961 1.770419 0.000000 46 H 3.490867 6.388998 6.052375 4.763450 4.409801 47 H 4.893712 6.871964 5.985340 4.911930 4.828102 48 H 3.557456 5.133465 4.547538 4.419074 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724464 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4707404303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000006 0.000015 -0.000016 Rot= 1.000000 -0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2587 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000384 0.000000476 0.000000108 2 9 0.000000446 0.000000901 0.000000477 3 9 0.000000083 0.000000433 -0.000000145 4 8 0.000000092 -0.000000205 0.000000024 5 7 0.000000451 0.000000185 0.000000190 6 7 0.000000408 -0.000000013 0.000000682 7 7 0.000000875 0.000000064 0.000000811 8 7 -0.000000419 0.000000292 -0.000000292 9 7 -0.000000523 -0.000001739 -0.000000995 10 6 0.000000961 -0.000001151 0.000000048 11 6 0.000000327 -0.000000630 0.000000610 12 6 0.000000487 -0.000000108 0.000000241 13 6 -0.000000339 0.000000608 0.000000048 14 6 -0.000000063 0.000000570 0.000000053 15 6 -0.000000483 0.000000778 -0.000000073 16 6 0.000000573 0.000000152 0.000000198 17 6 -0.000000189 0.000000020 -0.000000210 18 6 -0.000000059 -0.000000133 -0.000000161 19 6 -0.000000431 -0.000001601 -0.000000740 20 6 -0.000000238 -0.000000524 -0.000000343 21 6 -0.000000169 -0.000000673 -0.000000387 22 6 -0.000000148 -0.000001113 -0.000000551 23 6 -0.000000394 -0.000001138 -0.000000637 24 6 -0.000000463 -0.000000931 -0.000000590 25 6 -0.000000373 -0.000000700 -0.000000509 26 6 0.000000061 0.000000493 0.000000217 27 6 0.000000070 0.000000379 0.000000043 28 6 -0.000000412 0.000000732 0.000000514 29 6 0.000000214 0.000000901 0.000000159 30 6 0.000000272 0.000001008 0.000000490 31 6 0.000000077 0.000000866 0.000000565 32 1 0.000000748 -0.000000817 0.000000339 33 1 0.000000761 0.000000309 0.000000636 34 1 -0.000000050 -0.000000149 -0.000000111 35 1 -0.000000039 0.000000782 0.000000243 36 1 -0.000000109 -0.000000007 -0.000000071 37 1 -0.000000092 -0.000000612 -0.000000198 38 1 -0.000000205 -0.000001194 -0.000000472 39 1 -0.000000516 -0.000001085 -0.000000772 40 1 -0.000000393 -0.000000477 -0.000000504 41 1 -0.000000173 0.000000208 -0.000000118 42 1 0.000000069 0.000001074 0.000000414 43 1 0.000000285 0.000001268 0.000000627 44 1 0.000000468 0.000000395 0.000000424 45 1 0.000000329 0.000000012 0.000000317 46 1 -0.000000488 0.000000456 -0.000000297 47 1 -0.000000509 0.000000814 -0.000000195 48 1 -0.000000394 0.000000824 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000105 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 DE= 3.14D-11 DEPred=-2.86D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00268 0.00325 0.00389 0.00798 Eigenvalues --- 0.00974 0.01075 0.01349 0.01476 0.01643 Eigenvalues --- 0.01819 0.01902 0.02038 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02230 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02271 Eigenvalues --- 0.02285 0.02298 0.02301 0.02332 0.02446 Eigenvalues --- 0.02508 0.02519 0.02762 0.03256 0.04389 Eigenvalues --- 0.04712 0.04961 0.05170 0.05445 0.05533 Eigenvalues --- 0.05612 0.05993 0.06701 0.06802 0.07155 Eigenvalues --- 0.07254 0.08509 0.08539 0.09539 0.12658 Eigenvalues --- 0.15325 0.15616 0.15815 0.15982 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16024 0.16057 0.16259 0.17336 0.17468 Eigenvalues --- 0.18879 0.19394 0.21042 0.22038 0.22180 Eigenvalues --- 0.22732 0.23040 0.23299 0.23419 0.23734 Eigenvalues --- 0.24128 0.24521 0.24803 0.24985 0.25005 Eigenvalues --- 0.25142 0.25604 0.25771 0.25878 0.26573 Eigenvalues --- 0.27669 0.29276 0.29581 0.30304 0.30646 Eigenvalues --- 0.32515 0.33104 0.33951 0.34557 0.34667 Eigenvalues --- 0.34719 0.34877 0.34962 0.35083 0.35495 Eigenvalues --- 0.35535 0.35569 0.35596 0.35608 0.35675 Eigenvalues --- 0.35792 0.35956 0.36053 0.36268 0.36424 Eigenvalues --- 0.38739 0.40476 0.40564 0.42512 0.42735 Eigenvalues --- 0.43324 0.43653 0.46013 0.46122 0.46611 Eigenvalues --- 0.47183 0.47237 0.47291 0.47691 0.47785 Eigenvalues --- 0.48413 0.48695 0.49875 0.51804 0.52268 Eigenvalues --- 0.52688 0.53095 0.54044 0.55953 0.59932 Eigenvalues --- 0.64895 0.66998 1.30732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.18554352D-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: 0.44227 0.55773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 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3.14102 D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13422 -0.00000 0.00000 -0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D100 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 -0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.824052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977350 7.926637 6.672211 2 9 0 -1.993581 10.817226 2.821821 3 9 0 2.363556 9.382193 -0.058454 4 8 0 1.085038 8.419803 4.465505 5 7 0 1.126374 11.195103 5.090713 6 7 0 2.138360 10.916562 5.943547 7 7 0 2.709276 12.614175 4.570788 8 7 0 -0.491438 7.381716 6.489784 9 7 0 3.767671 4.254574 11.992258 10 6 0 3.059533 11.790740 5.592815 11 6 0 1.488225 12.206459 4.283106 12 6 0 -0.102298 10.427911 5.114145 13 6 0 -0.055350 9.191510 4.177613 14 6 0 -1.350351 8.337792 4.372575 15 6 0 -1.366073 7.115830 3.443480 16 6 0 -1.476978 7.878976 5.802321 17 6 0 -2.193294 7.229936 8.033615 18 6 0 -0.873908 7.013876 7.765443 19 6 0 2.984722 4.723018 11.280281 20 6 0 0.121515 6.431383 8.682720 21 6 0 -0.114381 6.372660 10.060459 22 6 0 0.817968 5.811182 10.914697 23 6 0 2.013815 5.302990 10.398429 24 6 0 2.264724 5.363643 9.025154 25 6 0 1.323213 5.924293 8.178944 26 6 0 0.067501 9.650291 2.727966 27 6 0 1.176746 9.297970 1.963416 28 6 0 1.279865 9.738292 0.655714 29 6 0 0.315439 10.527899 0.056545 30 6 0 -0.796425 10.886749 0.807885 31 6 0 -0.896779 10.445706 2.113904 32 1 0 4.015537 11.841511 6.094855 33 1 0 0.838704 12.610047 3.519909 34 1 0 0.919203 7.979475 5.321645 35 1 0 -2.207792 8.972031 4.139007 36 1 0 -2.743507 7.004481 8.934311 37 1 0 -1.027583 6.783612 10.475249 38 1 0 0.628533 5.771691 11.980934 39 1 0 3.192373 4.969781 8.626545 40 1 0 1.512464 5.966199 7.113610 41 1 0 1.953132 8.682004 2.395802 42 1 0 0.435101 10.851220 -0.970229 43 1 0 -1.586107 11.502894 0.395099 44 1 0 -0.929118 11.081857 4.838011 45 1 0 -0.242579 10.104489 6.144839 46 1 0 -0.482433 6.499385 3.616588 47 1 0 -2.255705 6.510041 3.627335 48 1 0 -1.374920 7.425193 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914144 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649276 4.234056 4.798647 0.000000 5 N 5.479467 3.876181 5.597427 2.845151 0.000000 6 N 5.970016 5.179573 6.199114 3.086729 1.352415 7 N 7.663335 5.329613 5.656422 4.499109 2.188530 8 N 2.551466 5.245294 7.418377 2.767780 4.372257 9 N 9.342497 12.663228 13.171320 9.010975 10.137984 10 C 7.248472 5.844664 6.182421 4.066039 2.084225 11 C 6.630691 4.023468 5.252793 3.812426 1.343877 12 C 4.117021 2.997210 5.824925 2.421363 1.448713 13 C 4.044874 2.870168 4.881776 1.406733 2.498922 14 C 2.846840 2.994358 5.875194 2.438541 3.848911 15 C 3.698422 3.805333 5.595541 2.958518 5.056297 16 C 1.734963 4.217057 7.166453 2.939983 4.275573 17 C 1.718592 6.330193 9.533031 4.989455 5.950078 18 C 2.540229 6.337077 8.792239 4.087015 5.351445 19 C 8.188027 11.552853 12.274391 7.982242 9.146152 20 C 3.985085 7.619672 9.494323 4.760997 6.050230 21 C 4.700177 8.699623 10.843886 6.077246 7.035184 22 C 6.072749 9.922697 11.642637 6.961918 7.937286 23 C 6.758696 10.191714 11.229810 6.765852 7.979750 24 C 6.291632 9.292797 9.933300 5.614461 7.126121 25 C 4.977396 7.977511 8.994115 4.480393 6.112066 26 C 5.272492 2.370360 3.620481 2.359772 3.015001 27 C 6.427272 3.618835 2.345969 2.653307 3.658092 28 C 7.589744 4.070819 1.345819 4.036196 4.670661 29 C 7.834287 3.614143 2.349607 4.947249 5.142530 30 C 6.921634 2.343918 3.605512 4.796239 4.704769 31 C 5.608266 1.357258 4.059555 3.682649 3.676430 32 H 8.034927 6.918917 6.829386 4.790688 3.126245 33 H 6.814220 3.423941 5.054592 4.302670 2.133599 34 H 4.124312 4.773496 5.744497 0.976916 3.230560 35 H 2.846435 2.277193 6.219658 3.354741 4.118793 36 H 2.454007 7.243062 10.611571 6.052365 6.878265 37 H 4.423935 8.705065 11.367117 6.577029 7.286564 38 H 6.769692 10.780643 12.688298 7.981389 8.782733 39 H 7.115329 9.735582 9.776785 5.801532 7.451517 40 H 4.919002 7.365071 7.989486 3.635289 5.619842 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865941 4.503254 2.590041 5.990110 6.109921 43 H 7.357126 2.554438 4.505876 5.762696 5.431489 44 H 4.185087 2.295241 6.140516 3.358886 2.074062 45 H 3.535553 3.823147 6.767163 2.724132 2.043196 46 H 4.195056 4.643164 5.469567 2.620235 5.177941 47 H 3.434936 4.389693 6.570530 3.938310 5.960683 48 H 4.593059 3.474055 4.882170 3.364392 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439521 6.426954 0.000000 9 N 9.144596 11.228595 7.628646 0.000000 10 C 1.317482 1.358406 5.731792 9.912019 0.000000 11 C 2.200812 1.319075 5.662741 11.307492 2.087384 12 C 2.438696 3.602768 3.364983 10.019740 3.476148 13 C 3.302528 4.417282 2.968444 10.002874 4.296660 14 C 4.614013 5.899772 2.476769 10.046212 5.732270 15 C 5.742556 6.936216 3.180511 10.374186 6.786783 16 C 4.724145 6.439216 1.300447 8.885829 5.993807 17 C 6.059936 8.063275 2.302774 7.749628 7.372288 18 C 5.255856 7.376203 1.381629 6.857402 6.558254 19 C 8.219309 10.361637 6.488546 1.157307 9.072241 20 C 5.629171 7.863295 2.467350 5.383864 6.848516 21 C 6.532293 8.778726 3.729623 4.825812 7.706436 22 C 7.247115 9.492257 4.874523 3.504984 8.312770 23 C 7.167544 9.375420 5.086739 2.591423 8.141152 24 C 6.351943 8.521105 4.254075 3.506079 7.329410 25 C 5.530299 7.726220 2.875813 4.827494 6.642143 26 C 4.028878 4.377165 4.428331 11.341610 4.662739 27 C 4.402951 4.488234 5.190652 11.520694 4.788666 28 C 5.485117 5.063765 6.536614 12.836571 5.635133 29 C 6.175021 5.519183 7.206668 13.918827 6.306751 30 C 5.915140 5.425253 6.682982 13.780672 6.211374 31 C 4.909169 4.872593 5.357299 12.556635 5.437310 32 H 2.098146 2.150840 6.352839 9.612617 1.081002 33 H 3.229708 2.145554 6.158317 12.254528 3.146472 34 H 3.240307 5.024798 1.926595 8.153879 4.379531 35 H 5.091818 6.134265 3.316795 10.937738 6.148446 36 H 6.934095 8.957781 3.345121 7.701199 8.230987 37 H 6.902232 9.100673 4.065601 5.629548 8.100248 38 H 8.074610 10.298512 5.830887 3.486540 9.107512 39 H 6.608603 8.667140 4.894246 3.488626 7.466368 40 H 5.125123 7.217610 2.531496 5.640640 6.215426 41 H 4.196909 4.556784 4.942404 10.723183 4.594480 42 H 7.120791 6.243617 8.279355 14.921388 7.130490 43 H 6.708257 6.092753 7.438252 14.686564 6.977183 44 H 3.264806 3.956933 4.075655 10.947825 4.120872 45 H 2.523658 4.182057 2.755796 9.192166 3.748615 46 H 5.638683 6.963343 3.005635 9.656832 6.667041 47 H 6.640035 7.924745 3.473625 10.551783 7.746008 48 H 6.091831 6.952072 4.187226 11.338738 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799178 2.544830 1.563289 0.000000 15 C 5.896312 3.918945 2.562303 1.535140 0.000000 16 C 5.461461 2.976642 2.526548 1.506890 2.481698 17 C 7.237796 4.808598 4.825695 3.916773 4.665475 18 C 6.683507 4.390945 4.276056 3.673051 4.351091 19 C 10.353833 8.949678 8.925096 8.920529 9.277415 20 C 7.387557 5.362561 5.286357 4.937422 5.489174 21 C 8.365367 6.396189 6.523594 6.143402 6.775209 22 C 9.237251 7.470440 7.587990 7.340621 7.892479 23 C 9.237495 7.659401 7.622374 7.539135 7.942378 24 C 8.361466 6.822434 6.598027 6.600062 6.885343 25 C 7.393943 5.630954 5.346568 5.240359 5.574643 26 C 3.312237 2.515428 1.525467 2.537262 2.998431 27 C 3.733268 3.583269 2.536151 3.621079 3.663094 28 C 4.392407 4.718428 3.805988 4.763874 4.652949 29 C 4.696467 5.075807 4.348174 5.118549 5.093233 30 C 4.363304 4.385912 3.844229 4.417130 4.635805 31 C 3.673409 3.103702 2.557324 3.122599 3.616086 32 H 3.130963 4.462805 5.222111 6.635891 7.636988 33 H 1.080384 2.861606 3.594204 4.875568 5.920583 34 H 4.389732 2.661083 1.930697 2.485960 3.081538 35 H 4.913536 2.739267 2.163948 1.091797 2.153539 36 H 8.160995 5.769707 5.885189 4.952578 5.662062 37 H 8.606928 6.548168 6.812006 6.305734 7.047746 38 H 10.069850 8.328703 8.547203 8.269702 8.869797 39 H 8.610406 7.278942 6.940007 7.076447 7.228356 40 H 6.852240 5.148999 4.634733 4.618813 4.803904 41 H 4.024902 3.829148 2.732845 3.865115 3.816760 42 H 5.526597 6.122712 5.430972 6.168527 6.056252 43 H 5.006308 5.062280 4.689683 5.088592 5.346715 44 H 2.723270 1.089737 2.184722 2.814953 4.226703 45 H 3.298486 1.089316 2.176824 2.736658 4.182304 46 H 6.074408 4.221433 2.782927 2.168995 1.091234 47 H 6.848082 4.711419 3.512071 2.171571 1.091891 48 H 5.883477 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452056 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869706 6.254536 5.763082 10.292244 6.769297 27 C 4.877805 7.244395 6.563976 10.535793 7.381049 28 C 6.127381 8.531595 7.912612 11.871854 8.758439 29 C 6.575978 8.989101 8.555116 12.914873 9.551437 30 C 5.869773 8.217950 7.963213 12.726340 9.094280 31 C 4.530911 6.860402 6.611949 11.482059 7.765376 32 H 6.779010 7.973394 7.071322 8.867027 7.150520 33 H 5.740628 7.649323 7.230126 11.270935 8.083617 34 H 2.445983 4.195740 3.181160 7.097621 3.785462 35 H 2.120253 4.266507 4.331819 9.798679 5.703148 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820585 2.742201 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401413 40 H 3.783512 4.021950 2.686500 4.590663 2.147845 41 H 4.900498 7.147467 6.293477 9.781192 6.924266 42 H 7.639222 10.054421 9.630716 13.933069 10.621334 43 H 6.510202 8.773470 8.659127 13.614198 9.865134 44 H 3.389467 5.162105 5.012123 9.861837 6.124747 45 H 2.567872 3.954216 3.546382 8.108543 4.479410 46 H 2.769444 4.792795 4.198923 8.597025 5.102458 47 H 2.685323 4.465137 4.391714 9.445798 5.586974 48 H 3.436884 5.699006 5.407383 10.257677 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033766 9.073286 9.029018 7.928286 6.721088 27 C 8.705547 9.613107 9.370699 8.156640 7.073608 28 C 10.085665 10.994647 10.729916 9.495000 8.434894 29 C 10.841081 11.849025 11.710625 10.531154 9.390535 30 C 10.317573 11.424329 11.447898 10.363342 9.135170 31 C 8.963793 10.093221 10.176072 9.142639 7.883923 32 H 7.917737 8.355847 8.079598 7.322211 6.826822 33 H 9.088023 10.045291 10.103861 9.211494 8.163372 34 H 5.109453 5.999498 5.842559 4.729586 3.542760 35 H 6.797257 8.065740 8.394296 7.543097 6.170721 36 H 2.929115 4.246174 5.260307 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267687 9.061003 8.686971 7.420035 6.437895 42 H 11.917866 12.915109 12.748396 11.548537 10.429320 43 H 11.041036 12.199881 12.307107 11.269301 10.008654 44 H 7.079146 8.231551 8.542507 7.773723 6.544868 45 H 5.410644 6.504521 6.799908 6.087562 4.905438 46 H 6.455618 7.444935 7.325025 6.171659 4.940261 47 H 6.781536 7.939868 8.095276 7.133369 5.819699 48 H 7.837382 8.942260 8.944790 7.837646 6.554606 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621132 6.441404 7.202603 7.212393 33 H 3.159444 3.675159 4.079855 4.074805 3.605340 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761889 4.036649 4.988411 5.045187 4.093223 36 H 7.308952 8.319967 9.601896 10.029274 9.214224 37 H 8.332914 9.145073 10.510838 11.152254 10.504623 38 H 10.048667 10.634183 12.017436 12.841752 12.370584 39 H 8.152621 8.197149 9.483171 10.611990 10.585484 40 H 5.907142 6.143119 7.482460 8.487882 8.324960 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984998 4.916948 4.971740 4.037027 45 H 3.460847 4.488791 5.708102 6.128456 5.422338 46 H 3.319681 3.649374 4.728952 5.435018 5.218847 47 H 4.008406 4.724711 5.634926 5.958565 5.406882 48 H 2.672292 3.194736 3.928178 4.238170 3.852595 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010037 4.969399 0.000000 35 H 2.826927 7.126646 4.785350 3.487391 0.000000 36 H 7.859413 8.783168 8.577316 5.236164 5.210871 37 H 9.129082 8.378738 9.263213 5.637349 6.806617 38 H 11.024122 9.108262 10.881003 7.021747 8.932118 39 H 9.440414 7.369378 9.486367 5.014771 8.081942 40 H 7.132145 6.467034 7.583492 2.759779 5.632371 41 H 3.363346 5.283843 4.234983 3.181684 4.520638 42 H 3.383818 7.982206 4.839185 6.933178 6.051490 43 H 2.132396 7.998769 4.107303 6.554534 4.561645 44 H 2.797587 5.158134 2.682900 3.643483 2.564172 45 H 4.097907 4.599053 3.786456 2.557943 3.027852 46 H 4.243016 7.410253 6.252594 2.657530 3.060027 47 H 4.430193 8.593120 6.840831 3.887153 2.515055 48 H 3.071204 7.888893 5.748360 3.758118 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282468 4.951336 4.297472 0.000000 40 H 4.744077 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818504 10.104417 7.357885 5.461456 42 H 11.090575 12.234535 13.913003 11.588440 9.506451 43 H 9.720773 11.144191 13.114225 11.544355 9.240916 44 H 6.057778 7.089645 9.035790 8.288375 6.108161 45 H 4.862699 5.513339 7.320655 6.657551 4.598275 46 H 5.800496 6.886161 8.469125 6.398715 4.061166 47 H 5.352234 6.962546 8.868292 7.552884 5.162264 48 H 6.692215 8.111072 9.929684 8.105292 5.719401 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970757 4.510917 0.000000 45 H 4.571639 7.186171 6.067958 1.770419 0.000000 46 H 3.490862 6.388992 6.052370 4.763450 4.409802 47 H 4.893711 6.871963 5.985340 4.911931 4.828101 48 H 3.557458 5.133463 4.547535 4.419072 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710494021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000007 -0.000008 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000501 0.000000103 2 9 0.000000293 0.000000925 0.000000529 3 9 -0.000000135 0.000000527 0.000000030 4 8 -0.000000079 -0.000000004 -0.000000073 5 7 0.000000498 -0.000000090 0.000000360 6 7 0.000000640 -0.000000534 0.000000363 7 7 0.000000707 -0.000000336 0.000000577 8 7 -0.000000152 -0.000000026 -0.000000244 9 7 -0.000000398 -0.000001884 -0.000000838 10 6 0.000000635 -0.000000540 0.000000376 11 6 0.000000740 0.000000051 0.000000525 12 6 0.000000322 0.000000110 0.000000339 13 6 0.000000062 0.000000260 0.000000156 14 6 -0.000000109 0.000000524 0.000000082 15 6 -0.000000416 0.000000679 -0.000000146 16 6 -0.000000160 0.000000334 -0.000000086 17 6 -0.000000090 0.000000101 -0.000000100 18 6 -0.000000281 -0.000000181 0.000000013 19 6 -0.000000725 -0.000001340 -0.000001069 20 6 -0.000000222 -0.000000493 -0.000000384 21 6 -0.000000139 -0.000000673 -0.000000276 22 6 -0.000000074 -0.000001073 -0.000000526 23 6 -0.000000300 -0.000001230 -0.000000578 24 6 -0.000000458 -0.000001048 -0.000000485 25 6 -0.000000336 -0.000000716 -0.000000484 26 6 0.000000075 0.000000531 0.000000218 27 6 -0.000000039 0.000000426 0.000000098 28 6 -0.000000038 0.000000637 0.000000133 29 6 0.000000089 0.000000922 0.000000346 30 6 0.000000199 0.000001015 0.000000476 31 6 0.000000218 0.000000824 0.000000358 32 1 0.000000699 -0.000000861 0.000000356 33 1 0.000000727 0.000000215 0.000000685 34 1 -0.000000110 -0.000000076 -0.000000142 35 1 0.000000024 0.000000737 0.000000238 36 1 -0.000000092 0.000000050 -0.000000075 37 1 -0.000000063 -0.000000533 -0.000000218 38 1 -0.000000178 -0.000001131 -0.000000516 39 1 -0.000000585 -0.000001140 -0.000000782 40 1 -0.000000436 -0.000000542 -0.000000530 41 1 -0.000000139 0.000000194 -0.000000064 42 1 0.000000100 0.000001071 0.000000391 43 1 0.000000310 0.000001242 0.000000619 44 1 0.000000492 0.000000363 0.000000499 45 1 0.000000351 0.000000019 0.000000321 46 1 -0.000000516 0.000000482 -0.000000295 47 1 -0.000000510 0.000000844 -0.000000193 48 1 -0.000000402 0.000000868 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000067 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 DE= -5.82D-11 DEPred=-3.82D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00298 0.00383 0.00478 0.00782 Eigenvalues --- 0.00973 0.01021 0.01342 0.01477 0.01643 Eigenvalues --- 0.01819 0.01903 0.02036 0.02123 0.02125 Eigenvalues --- 0.02176 0.02190 0.02218 0.02224 0.02229 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02271 Eigenvalues --- 0.02282 0.02298 0.02301 0.02331 0.02447 Eigenvalues --- 0.02510 0.02518 0.02743 0.03260 0.04394 Eigenvalues --- 0.04680 0.04922 0.05170 0.05428 0.05530 Eigenvalues --- 0.05613 0.05994 0.06679 0.06725 0.07024 Eigenvalues --- 0.07692 0.08509 0.08522 0.09556 0.12641 Eigenvalues --- 0.15285 0.15629 0.15816 0.15979 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16025 0.16061 0.16260 0.17327 0.17410 Eigenvalues --- 0.18864 0.19368 0.21166 0.22037 0.22188 Eigenvalues --- 0.22999 0.23208 0.23229 0.23529 0.23772 Eigenvalues --- 0.24115 0.24543 0.24805 0.24984 0.25004 Eigenvalues --- 0.25149 0.25637 0.25830 0.25914 0.26609 Eigenvalues --- 0.27592 0.29249 0.29574 0.30268 0.30696 Eigenvalues --- 0.32448 0.33104 0.33976 0.34551 0.34663 Eigenvalues --- 0.34720 0.34876 0.34965 0.35080 0.35497 Eigenvalues --- 0.35534 0.35570 0.35596 0.35608 0.35677 Eigenvalues --- 0.35791 0.35956 0.36050 0.36271 0.36428 Eigenvalues --- 0.38690 0.40494 0.40613 0.42571 0.42753 Eigenvalues --- 0.43298 0.43668 0.46077 0.46127 0.46611 Eigenvalues --- 0.47174 0.47261 0.47320 0.47694 0.47768 Eigenvalues --- 0.48391 0.48687 0.49890 0.51800 0.52314 Eigenvalues --- 0.52711 0.53132 0.54037 0.55945 0.59928 Eigenvalues --- 0.64817 0.66996 1.30648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.20451774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12378411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14127 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11355 0.00000 0.00000 0.00001 0.00001 3.11356 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 0.00001 0.00001 1.26338 D6 -0.84482 0.00000 0.00000 0.00001 0.00001 -0.84481 D7 -2.94321 -0.00000 0.00000 0.00001 0.00001 -2.94320 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11738 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 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3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000035 0.000004 NO Predicted change in Energy=-2.692939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977334 7.926682 6.672226 2 9 0 -1.993586 10.817206 2.821810 3 9 0 2.363576 9.382206 -0.058444 4 8 0 1.085046 8.419813 4.465511 5 7 0 1.126359 11.195118 5.090708 6 7 0 2.138350 10.916587 5.943538 7 7 0 2.709236 12.614220 4.570791 8 7 0 -0.491435 7.381703 6.489780 9 7 0 3.767653 4.254517 11.992244 10 6 0 3.059507 11.790786 5.592814 11 6 0 1.488191 12.206487 4.283108 12 6 0 -0.102306 10.427913 5.114143 13 6 0 -0.055346 9.191510 4.177613 14 6 0 -1.350342 8.337783 4.372573 15 6 0 -1.366050 7.115816 3.443484 16 6 0 -1.476972 7.878978 5.802322 17 6 0 -2.193280 7.229979 8.033631 18 6 0 -0.873901 7.013887 7.765448 19 6 0 2.984709 4.722973 11.280269 20 6 0 0.121517 6.431380 8.682721 21 6 0 -0.114357 6.372696 10.060466 22 6 0 0.817987 5.811205 10.914699 23 6 0 2.013808 5.302959 10.398422 24 6 0 2.264695 5.363574 9.025142 25 6 0 1.323189 5.924238 8.178935 26 6 0 0.067506 9.650289 2.727966 27 6 0 1.176758 9.297977 1.963421 28 6 0 1.279879 9.738296 0.655718 29 6 0 0.315446 10.527893 0.056544 30 6 0 -0.796424 10.886734 0.807878 31 6 0 -0.896778 10.445693 2.113898 32 1 0 4.015510 11.841569 6.094854 33 1 0 0.838662 12.610068 3.519915 34 1 0 0.919208 7.979477 5.321646 35 1 0 -2.207787 8.972015 4.138996 36 1 0 -2.743489 7.004547 8.934334 37 1 0 -1.027538 6.783689 10.475261 38 1 0 0.628569 5.771744 11.980941 39 1 0 3.192323 4.969670 8.626525 40 1 0 1.512422 5.966115 7.113597 41 1 0 1.953147 8.682019 2.395812 42 1 0 0.435111 10.851212 -0.970231 43 1 0 -1.586109 11.502871 0.395087 44 1 0 -0.929133 11.081850 4.838009 45 1 0 -0.242581 10.104491 6.144837 46 1 0 -0.482406 6.499378 3.616602 47 1 0 -2.255678 6.510023 3.627337 48 1 0 -1.374891 7.425174 2.397058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914122 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649269 4.234056 4.798647 0.000000 5 N 5.479431 3.876180 5.597421 2.845153 0.000000 6 N 5.969987 5.179572 6.199100 3.086729 1.352415 7 N 7.663297 5.329609 5.656431 4.499126 2.188530 8 N 2.551466 5.245298 7.418379 2.767785 4.372276 9 N 9.342496 12.663240 13.171322 9.010981 10.138026 10 C 7.248439 5.844662 6.182418 4.066050 2.084225 11 C 6.630651 4.023465 5.252803 3.812440 1.343878 12 C 4.116985 2.997213 5.824924 2.421363 1.448713 13 C 4.044860 2.870169 4.881775 1.406732 2.498922 14 C 2.846842 2.994357 5.875196 2.438541 3.848912 15 C 3.698447 3.805334 5.595546 2.958516 5.056298 16 C 1.734962 4.217052 7.166455 2.939984 4.275572 17 C 1.718592 6.330178 9.533032 4.989449 5.950052 18 C 2.540228 6.337073 8.792240 4.087014 5.351446 19 C 8.188026 11.552863 12.274392 7.982247 9.146190 20 C 3.985084 7.619673 9.494323 4.760999 6.050245 21 C 4.700178 8.699616 10.843876 6.077234 7.035170 22 C 6.072749 9.922694 11.642628 6.961909 7.937285 23 C 6.758695 10.191722 11.229811 6.765856 7.979783 24 C 6.291630 9.292815 9.933314 5.614481 7.126183 25 C 4.977394 7.977526 8.994129 4.480415 6.112124 26 C 5.272482 2.370360 3.620481 2.359772 3.014998 27 C 6.427268 3.618836 2.345969 2.653307 3.658088 28 C 7.589741 4.070820 1.345819 4.036196 4.670656 29 C 7.834280 3.614143 2.349607 4.947249 5.142526 30 C 6.921622 2.343918 3.605512 4.796239 4.704766 31 C 5.608252 1.357258 4.059555 3.682649 3.676427 32 H 8.034897 6.918915 6.829380 4.790699 3.126245 33 H 6.814176 3.423936 5.054612 4.302685 2.133599 34 H 4.124305 4.773496 5.744495 0.976916 3.230571 35 H 2.846432 2.277190 6.219656 3.354741 4.118794 36 H 2.454007 7.243044 10.611571 6.052358 6.878232 37 H 4.423936 8.705047 11.367097 6.577006 7.286521 38 H 6.769693 10.780634 12.688281 7.981374 8.782715 39 H 7.115327 9.735608 9.776809 5.801563 7.451605 40 H 4.918998 7.365095 7.989514 3.635333 5.619929 41 H 6.570228 4.507461 2.584974 2.259647 3.776467 42 H 8.865935 4.503254 2.590040 5.990109 6.109916 43 H 7.357113 2.554438 4.505876 5.762696 5.431487 44 H 4.185040 2.295247 6.140519 3.358886 2.074061 45 H 3.535514 3.823153 6.767160 2.724128 2.043196 46 H 4.195081 4.643167 5.469577 2.620233 5.177942 47 H 3.434976 4.389692 6.570535 3.938308 5.960683 48 H 4.593081 3.474058 4.882171 3.364386 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439545 6.426978 0.000000 9 N 9.144651 11.228662 7.628645 0.000000 10 C 1.317482 1.358406 5.731819 9.912090 0.000000 11 C 2.200812 1.319074 5.662761 11.307544 2.087383 12 C 2.438696 3.602768 3.364996 10.019764 3.476148 13 C 3.302527 4.417289 2.968449 10.002883 4.296665 14 C 4.614015 5.899778 2.476767 10.046209 5.732276 15 C 5.742556 6.936225 3.180498 10.374162 6.786789 16 C 4.724148 6.439218 1.300448 8.885828 5.993812 17 C 6.059916 8.063248 2.302775 7.749627 7.372266 18 C 5.255862 7.376208 1.381628 6.857401 6.558262 19 C 8.219360 10.361697 6.488544 1.157307 9.072305 20 C 5.629194 7.863318 2.467350 5.383863 6.848542 21 C 6.532284 8.778715 3.729621 4.825811 7.706427 22 C 7.247119 9.492261 4.874521 3.504984 8.312777 23 C 7.167588 9.375470 5.086738 2.591423 8.141207 24 C 6.352024 8.521193 4.254076 3.506078 7.329506 25 C 5.530374 7.726298 2.875814 4.827494 6.642228 26 C 4.028872 4.377171 4.428335 11.341618 4.662740 27 C 4.402941 4.488244 5.190655 11.520699 4.788667 28 C 5.485106 5.063773 6.536617 12.836575 5.635131 29 C 6.175011 5.519186 7.206670 13.918833 6.306746 30 C 5.915133 5.425253 6.682984 13.780680 6.211370 31 C 4.909164 4.872594 5.357302 12.556644 5.437308 32 H 2.098146 2.150840 6.352868 9.612700 1.081002 33 H 3.229708 2.145554 6.158333 12.254574 3.146472 34 H 3.240320 5.024821 1.926599 8.153885 4.379553 35 H 5.091821 6.134266 3.316797 10.937740 6.148450 36 H 6.934066 8.957743 3.345121 7.701197 8.230954 37 H 6.902189 9.100623 4.065598 5.629547 8.100200 38 H 8.074595 10.298494 5.830885 3.486539 9.107496 39 H 6.608714 8.667266 4.894248 3.488626 7.466503 40 H 5.125232 7.217724 2.531498 5.640640 6.215549 41 H 4.196898 4.556798 4.942406 10.723185 4.594484 42 H 7.120780 6.243618 8.279357 14.921393 7.130485 43 H 6.708251 6.092749 7.438254 14.686574 6.977178 44 H 3.264806 3.956929 4.075661 10.947847 4.120870 45 H 2.523659 4.182055 2.755810 9.192189 3.748614 46 H 5.638682 6.963358 3.005617 9.656800 6.667050 47 H 6.640037 7.924753 3.473610 10.551753 7.746015 48 H 6.091827 6.952079 4.187214 11.338713 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388764 1.551769 0.000000 14 C 4.799182 2.544831 1.563290 0.000000 15 C 5.896320 3.918946 2.562303 1.535140 0.000000 16 C 5.461460 2.976637 2.526547 1.506890 2.481700 17 C 7.237768 4.808572 4.825685 3.916774 4.665489 18 C 6.683507 4.390940 4.276053 3.673050 4.351088 19 C 10.353879 8.949699 8.925104 8.920526 9.277392 20 C 7.387574 5.362567 5.286359 4.937420 5.489163 21 C 8.365353 6.396174 6.523584 6.143398 6.775205 22 C 9.237251 7.470434 7.587984 7.340617 7.892470 23 C 9.237534 7.659419 7.622381 7.539132 7.942358 24 C 8.361537 6.822473 6.598046 6.600061 6.885315 25 C 7.394007 5.630992 5.346587 5.240358 5.574617 26 C 3.312244 2.515428 1.525467 2.537262 2.998433 27 C 3.733279 3.583268 2.536151 3.621080 3.663097 28 C 4.392416 4.718428 3.805988 4.763875 4.652954 29 C 4.696472 5.075807 4.348174 5.118549 5.093237 30 C 4.363306 4.385913 3.844229 4.417129 4.635808 31 C 3.673411 3.103704 2.557324 3.122599 3.616089 32 H 3.130963 4.462804 5.222116 6.635898 7.636995 33 H 1.080384 2.861605 3.594212 4.875570 5.920591 34 H 4.389752 2.661088 1.930697 2.485957 3.081526 35 H 4.913535 2.739270 2.163948 1.091796 2.153539 36 H 8.160956 5.769675 5.885178 4.952579 5.662080 37 H 8.606881 6.548131 6.811984 6.305729 7.047751 38 H 10.069831 8.328685 8.547190 8.269698 8.869791 39 H 8.610508 7.278999 6.940036 7.076447 7.228321 40 H 6.852336 5.149059 4.634768 4.618814 4.803868 41 H 4.024915 3.829146 2.732845 3.865116 3.816763 42 H 5.526601 6.122713 5.430972 6.168527 6.056257 43 H 5.006307 5.062282 4.689683 5.088592 5.346719 44 H 2.723266 1.089737 2.184722 2.814952 4.226703 45 H 3.298484 1.089316 2.176824 2.736661 4.182304 46 H 6.074420 4.221433 2.782928 2.168995 1.091234 47 H 6.848087 4.711420 3.512071 2.171570 1.091891 48 H 5.883483 4.244817 2.833993 2.176262 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542012 4.933569 3.763130 2.452425 2.418817 25 C 4.160553 3.753882 2.487069 3.717790 1.398217 26 C 3.869706 6.254529 5.763080 10.292250 6.769299 27 C 4.877807 7.244392 6.563976 10.535796 7.381050 28 C 6.127383 8.531593 7.912612 11.871857 8.758440 29 C 6.575977 8.989097 8.555115 12.914878 9.551437 30 C 5.869771 8.217942 7.963211 12.726347 9.094281 31 C 4.530908 6.860392 6.611947 11.482066 7.765377 32 H 6.779017 7.973374 7.071333 8.867102 7.150551 33 H 5.740624 7.649292 7.230122 11.270975 8.083628 34 H 2.445982 4.195734 3.181159 7.097626 3.785464 35 H 2.120253 4.266507 4.331821 9.798681 5.703150 36 H 3.489728 1.079267 2.204936 6.597063 2.932591 37 H 4.820582 2.742205 2.723910 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401412 40 H 3.783513 4.021946 2.686499 4.590663 2.147845 41 H 4.900500 7.147467 6.293477 9.781193 6.924267 42 H 7.639222 10.054417 9.630715 13.933073 10.621334 43 H 6.510200 8.773461 8.659125 13.614205 9.865135 44 H 3.389457 5.162071 5.012113 9.861855 6.124748 45 H 2.567869 3.954186 3.546375 8.108563 4.479416 46 H 2.769445 4.792809 4.198918 8.596994 5.102442 47 H 2.685327 4.465161 4.391714 9.445771 5.586963 48 H 3.436885 5.699019 5.407380 10.257653 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033756 9.073279 9.029024 7.928303 6.721105 27 C 8.705537 9.613099 9.370702 8.156656 7.073624 28 C 10.085655 10.994639 10.729918 9.495015 8.434910 29 C 10.841072 11.849018 11.710628 10.531168 9.390549 30 C 10.317564 11.424323 11.447903 10.363357 9.135185 31 C 8.963784 10.093216 10.176079 9.142655 7.883939 32 H 7.917730 8.355858 8.079662 7.322320 6.826916 33 H 9.088006 10.045288 10.103894 9.211556 8.163427 34 H 5.109443 5.999491 5.842564 4.729605 3.542782 35 H 6.797257 8.065741 8.394298 7.543100 6.170724 36 H 2.929119 4.246177 5.260307 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140788 1.082823 41 H 8.267675 9.060993 8.686973 7.420051 6.437912 42 H 11.917856 12.915101 12.748399 11.548551 10.429333 43 H 11.041028 12.199876 12.307113 11.269317 10.008668 44 H 7.079127 8.231542 8.542521 7.773757 6.544898 45 H 5.410627 6.504513 6.799925 6.087601 4.905477 46 H 6.455609 7.444920 7.324998 6.171622 4.940227 47 H 6.781538 7.939863 8.095253 7.133332 5.819664 48 H 7.837376 8.942249 8.944770 7.837619 6.554582 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377624 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621131 6.441400 7.202597 7.212387 33 H 3.159455 3.675177 4.079873 4.074818 3.605347 34 H 3.200654 3.616967 4.999441 5.880498 5.636457 35 H 2.761887 4.036647 4.988409 5.045183 4.093219 36 H 7.308944 8.319963 9.601893 10.029268 9.214214 37 H 8.332893 9.145053 10.510818 11.152235 10.504604 38 H 10.048654 10.634168 12.017421 12.841738 12.370572 39 H 8.152648 8.197176 9.483195 10.612013 10.585509 40 H 5.907173 6.143150 7.482488 8.487907 8.324984 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737689 3.985001 4.916953 4.971746 4.037034 45 H 3.460847 4.488789 5.708100 6.128456 5.422341 46 H 3.319686 3.649382 4.728961 5.435026 5.218854 47 H 4.008407 4.724714 5.634929 5.958567 5.406882 48 H 2.672292 3.194737 3.928180 4.238173 3.852599 31 32 33 34 35 31 C 0.000000 32 H 6.475111 0.000000 33 H 3.110170 4.160921 0.000000 34 H 4.435052 5.010059 4.969416 0.000000 35 H 2.826923 7.126650 4.785347 3.487390 0.000000 36 H 7.859401 8.783137 8.577273 5.236158 5.210871 37 H 9.129062 8.378691 9.263166 5.637329 6.806615 38 H 11.024111 9.108247 10.880982 7.021735 8.932119 39 H 9.440439 7.369531 9.486457 5.014799 8.081947 40 H 7.132172 6.467167 7.583576 2.759822 5.632375 41 H 3.363346 5.283844 4.235003 3.181682 4.520637 42 H 3.383818 7.982198 4.839198 6.933176 6.051487 43 H 2.132396 7.998762 4.107305 6.554533 4.561641 44 H 2.797593 5.158132 2.682895 3.643486 2.564172 45 H 4.097910 4.599052 3.786452 2.557945 3.027860 46 H 4.243021 7.410262 6.252608 2.657516 3.060027 47 H 4.430193 8.593127 6.840836 3.887143 2.515053 48 H 3.071206 7.888895 5.748369 3.758106 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282463 4.951336 4.297472 0.000000 40 H 4.744071 4.291924 4.950758 2.470611 0.000000 41 H 8.223416 8.818483 10.104400 7.357912 5.461490 42 H 11.090570 12.234516 13.912989 11.588463 9.506475 43 H 9.720761 11.144173 13.114214 11.544380 9.240939 44 H 6.057736 7.089604 9.035769 8.288425 6.108211 45 H 4.862663 5.513298 7.320635 6.657607 4.598336 46 H 5.800515 6.886161 8.469114 6.398670 4.061119 47 H 5.352265 6.962564 8.868294 7.552833 5.162212 48 H 6.692232 8.111074 9.929677 8.105258 5.719369 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970763 4.510924 0.000000 45 H 4.571634 7.186171 6.067962 1.770419 0.000000 46 H 3.490869 6.389001 6.052376 4.763449 4.409799 47 H 4.893714 6.871965 5.985340 4.911930 4.828102 48 H 3.557457 5.133467 4.547539 4.419075 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724463 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4705373593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000010 0.000014 -0.000015 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2441 2174. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000465 0.000000496 0.000000108 2 9 0.000000492 0.000000892 0.000000455 3 9 0.000000146 0.000000407 -0.000000198 4 8 0.000000162 -0.000000263 0.000000059 5 7 0.000000361 0.000000258 0.000000161 6 7 0.000000394 0.000000121 0.000000789 7 7 0.000000923 0.000000149 0.000000949 8 7 -0.000000499 0.000000375 -0.000000316 9 7 -0.000000586 -0.000001685 -0.000001062 10 6 0.000001035 -0.000001285 -0.000000119 11 6 0.000000319 -0.000000792 0.000000620 12 6 0.000000499 -0.000000239 0.000000203 13 6 -0.000000442 0.000000759 0.000000028 14 6 -0.000000046 0.000000568 0.000000093 15 6 -0.000000504 0.000000798 -0.000000050 16 6 0.000000735 0.000000073 0.000000277 17 6 -0.000000225 0.000000016 -0.000000262 18 6 -0.000000009 -0.000000132 -0.000000215 19 6 -0.000000275 -0.000001720 -0.000000582 20 6 -0.000000249 -0.000000519 -0.000000327 21 6 -0.000000201 -0.000000672 -0.000000390 22 6 -0.000000198 -0.000001096 -0.000000558 23 6 -0.000000424 -0.000001113 -0.000000626 24 6 -0.000000484 -0.000000893 -0.000000692 25 6 -0.000000322 -0.000000719 -0.000000543 26 6 0.000000044 0.000000477 0.000000232 27 6 0.000000134 0.000000360 -0.000000002 28 6 -0.000000532 0.000000758 0.000000646 29 6 0.000000247 0.000000900 0.000000096 30 6 0.000000313 0.000001003 0.000000479 31 6 0.000000019 0.000000894 0.000000631 32 1 0.000000756 -0.000000804 0.000000331 33 1 0.000000742 0.000000344 0.000000606 34 1 -0.000000040 -0.000000167 -0.000000099 35 1 -0.000000066 0.000000801 0.000000244 36 1 -0.000000101 -0.000000011 -0.000000062 37 1 -0.000000096 -0.000000619 -0.000000193 38 1 -0.000000219 -0.000001197 -0.000000451 39 1 -0.000000494 -0.000001084 -0.000000783 40 1 -0.000000391 -0.000000467 -0.000000489 41 1 -0.000000183 0.000000215 -0.000000135 42 1 0.000000055 0.000001074 0.000000428 43 1 0.000000275 0.000001273 0.000000628 44 1 0.000000457 0.000000404 0.000000404 45 1 0.000000336 0.000000012 0.000000308 46 1 -0.000000490 0.000000447 -0.000000302 47 1 -0.000000510 0.000000799 -0.000000202 48 1 -0.000000393 0.000000802 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001720 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000133 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= 1.00D-10 DEPred=-2.69D-11 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00287 0.00371 0.00391 0.00760 Eigenvalues --- 0.00907 0.01005 0.01396 0.01490 0.01641 Eigenvalues --- 0.01820 0.01901 0.02014 0.02123 0.02126 Eigenvalues --- 0.02176 0.02190 0.02218 0.02225 0.02231 Eigenvalues --- 0.02238 0.02238 0.02260 0.02264 0.02272 Eigenvalues --- 0.02289 0.02298 0.02302 0.02333 0.02447 Eigenvalues --- 0.02509 0.02513 0.02773 0.03261 0.04387 Eigenvalues --- 0.04725 0.05004 0.05178 0.05442 0.05539 Eigenvalues --- 0.05614 0.06009 0.06701 0.06815 0.07184 Eigenvalues --- 0.07234 0.08502 0.08567 0.09528 0.12641 Eigenvalues --- 0.15404 0.15652 0.15868 0.15982 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16026 0.16052 0.16298 0.17330 0.17533 Eigenvalues --- 0.18900 0.19471 0.21062 0.22035 0.22259 Eigenvalues --- 0.22829 0.23046 0.23292 0.23468 0.23751 Eigenvalues --- 0.24121 0.24476 0.24762 0.24984 0.25005 Eigenvalues --- 0.25176 0.25691 0.25829 0.25877 0.26781 Eigenvalues --- 0.27560 0.29310 0.29607 0.30336 0.30631 Eigenvalues --- 0.32610 0.33107 0.33928 0.34553 0.34693 Eigenvalues --- 0.34747 0.34868 0.34966 0.35087 0.35500 Eigenvalues --- 0.35535 0.35569 0.35596 0.35613 0.35670 Eigenvalues --- 0.35800 0.35961 0.36057 0.36262 0.36448 Eigenvalues --- 0.38749 0.40352 0.40591 0.42506 0.42734 Eigenvalues --- 0.43372 0.43659 0.46068 0.46151 0.46565 Eigenvalues --- 0.47176 0.47239 0.47417 0.47702 0.47737 Eigenvalues --- 0.48540 0.48748 0.49803 0.51845 0.52360 Eigenvalues --- 0.52710 0.53075 0.54070 0.56114 0.59884 Eigenvalues --- 0.65608 0.66990 1.30691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.39887421D-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= 2.63253978D-03 Quartic linear search produced a step of -0.90422. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27860 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90099 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.992552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977352 7.926628 6.672207 2 9 0 -1.993585 10.817221 2.821816 3 9 0 2.363561 9.382201 -0.058451 4 8 0 1.085036 8.419804 4.465504 5 7 0 1.126370 11.195099 5.090720 6 7 0 2.138346 10.916560 5.943567 7 7 0 2.709283 12.614161 4.570802 8 7 0 -0.491437 7.381716 6.489781 9 7 0 3.767677 4.254583 11.992255 10 6 0 3.059526 11.790732 5.592839 11 6 0 1.488234 12.206447 4.283109 12 6 0 -0.102304 10.427910 5.114144 13 6 0 -0.055353 9.191509 4.177611 14 6 0 -1.350354 8.337790 4.372573 15 6 0 -1.366079 7.115831 3.443473 16 6 0 -1.476980 7.878972 5.802317 17 6 0 -2.193293 7.229931 8.033613 18 6 0 -0.873906 7.013876 7.765441 19 6 0 2.984727 4.723026 11.280278 20 6 0 0.121518 6.431386 8.682718 21 6 0 -0.114369 6.372680 10.060459 22 6 0 0.817980 5.811204 10.914696 23 6 0 2.013820 5.302996 10.398427 24 6 0 2.264721 5.363633 9.025149 25 6 0 1.323210 5.924282 8.178939 26 6 0 0.067499 9.650291 2.727965 27 6 0 1.176747 9.297973 1.963417 28 6 0 1.279868 9.738297 0.655715 29 6 0 0.315440 10.527902 0.056546 30 6 0 -0.796426 10.886749 0.807883 31 6 0 -0.896781 10.445704 2.113901 32 1 0 4.015524 11.841504 6.094891 33 1 0 0.838724 12.610031 3.519902 34 1 0 0.919202 7.979477 5.321645 35 1 0 -2.207795 8.972032 4.139008 36 1 0 -2.743505 7.004476 8.934308 37 1 0 -1.027566 6.783643 10.475250 38 1 0 0.628552 5.771726 11.980935 39 1 0 3.192364 4.969758 8.626538 40 1 0 1.512453 5.966175 7.113604 41 1 0 1.953133 8.682009 2.395804 42 1 0 0.435105 10.851224 -0.970229 43 1 0 -1.586108 11.502892 0.395096 44 1 0 -0.929121 11.081858 4.838006 45 1 0 -0.242590 10.104487 6.144836 46 1 0 -0.482437 6.499386 3.616577 47 1 0 -2.255709 6.510041 3.627331 48 1 0 -1.374930 7.425197 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914147 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649275 4.234056 4.798646 0.000000 5 N 5.479466 3.876189 5.597428 2.845148 0.000000 6 N 5.970007 5.179581 6.199130 3.086734 1.352415 7 N 7.663334 5.329626 5.656418 4.499099 2.188530 8 N 2.551466 5.245294 7.418376 2.767777 4.372249 9 N 9.342496 12.663227 13.171315 9.010972 10.137971 10 C 7.248464 5.844675 6.182433 4.066037 2.084225 11 C 6.630694 4.023480 5.252781 3.812414 1.343877 12 C 4.117022 2.997211 5.824924 2.421363 1.448713 13 C 4.044875 2.870168 4.881775 1.406733 2.498922 14 C 2.846840 2.994356 5.875196 2.438542 3.848910 15 C 3.698421 3.805326 5.595545 2.958523 5.056298 16 C 1.734963 4.217058 7.166454 2.939982 4.275570 17 C 1.718592 6.330194 9.533031 4.989453 5.950070 18 C 2.540228 6.337076 8.792238 4.087012 5.351436 19 C 8.188026 11.552852 12.274386 7.982239 9.146139 20 C 3.985085 7.619671 9.494320 4.760994 6.050218 21 C 4.700178 8.699618 10.843879 6.077237 7.035159 22 C 6.072749 9.922692 11.642629 6.961910 7.937262 23 C 6.758695 10.191713 11.229806 6.765848 7.979737 24 C 6.291630 9.292801 9.933301 5.614464 7.126119 25 C 4.977395 7.977515 8.994116 4.480397 6.112066 26 C 5.272493 2.370360 3.620481 2.359772 3.015005 27 C 6.427273 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670664 29 C 7.834290 3.614143 2.349607 4.947249 5.142535 30 C 6.921637 2.343918 3.605512 4.796239 4.704776 31 C 5.608268 1.357258 4.059555 3.682649 3.676436 32 H 8.034916 6.918928 6.829405 4.790689 3.126245 33 H 6.814230 3.423955 5.054565 4.302655 2.133599 34 H 4.124312 4.773496 5.744497 0.976916 3.230553 35 H 2.846434 2.277192 6.219662 3.354741 4.118791 36 H 2.454007 7.243064 10.611571 6.052363 6.878258 37 H 4.423936 8.705055 11.367106 6.577017 7.286532 38 H 6.769693 10.780635 12.688287 7.981379 8.782703 39 H 7.115328 9.735589 9.776789 5.801539 7.451524 40 H 4.919000 7.365080 7.989493 3.635301 5.619855 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865944 4.503254 2.590041 5.990109 6.109926 43 H 7.357129 2.554438 4.505876 5.762696 5.431497 44 H 4.185095 2.295242 6.140511 3.358886 2.074062 45 H 3.535550 3.823145 6.767163 2.724134 2.043196 46 H 4.195056 4.643157 5.469567 2.620239 5.177941 47 H 3.434932 4.389688 6.570537 3.938313 5.960683 48 H 4.593056 3.474045 4.882178 3.364399 5.265408 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426941 0.000000 9 N 9.144577 11.228567 7.628646 0.000000 10 C 1.317482 1.358406 5.731777 9.911990 0.000000 11 C 2.200812 1.319075 5.662732 11.307473 2.087384 12 C 2.438696 3.602768 3.364981 10.019737 3.476148 13 C 3.302532 4.417279 2.968442 10.002872 4.296662 14 C 4.614012 5.899771 2.476769 10.046212 5.732268 15 C 5.742561 6.936215 3.180516 10.374192 6.786786 16 C 4.724137 6.439211 1.300447 8.885829 5.993800 17 C 6.059919 8.063265 2.302774 7.749627 7.372272 18 C 5.255838 7.376188 1.381629 6.857401 6.558235 19 C 8.219289 10.361610 6.488545 1.157307 9.072212 20 C 5.629150 7.863274 2.467350 5.383863 6.848491 21 C 6.532256 8.778692 3.729622 4.825811 7.706396 22 C 7.247079 9.492221 4.874522 3.504984 8.312728 23 C 7.167523 9.375394 5.086738 2.591423 8.141124 24 C 6.351939 8.521092 4.254076 3.506078 7.329398 25 C 5.530296 7.726211 2.875815 4.827494 6.642134 26 C 4.028889 4.377168 4.428329 11.341607 4.662748 27 C 4.402965 4.488232 5.190650 11.520690 4.788676 28 C 5.485132 5.063766 6.536613 12.836567 5.635146 29 C 6.175036 5.519191 7.206667 13.918823 6.306766 30 C 5.915152 5.425265 6.682981 13.780669 6.211389 31 C 4.909180 4.872603 5.357298 12.556633 5.437323 32 H 2.098146 2.150840 6.352823 9.612581 1.081002 33 H 3.229708 2.145554 6.158310 12.254511 3.146472 34 H 3.240303 5.024784 1.926594 8.153876 4.379521 35 H 5.091814 6.134265 3.316794 10.937736 6.148444 36 H 6.934076 8.957771 3.345121 7.701197 8.230968 37 H 6.902184 9.100631 4.065598 5.629548 8.100197 38 H 8.074566 10.298468 5.830885 3.486539 9.107461 39 H 6.608611 8.667137 4.894248 3.488626 7.466369 40 H 5.125138 7.217615 2.531500 5.640640 6.215435 41 H 4.196922 4.556775 4.942402 10.723178 4.594486 42 H 7.120806 6.243625 8.279354 14.921384 7.130507 43 H 6.708270 6.092768 7.438251 14.686562 6.977199 44 H 3.264804 3.956935 4.075656 10.947825 4.120872 45 H 2.523654 4.182057 2.755793 9.192167 3.748613 46 H 5.638690 6.963339 3.005643 9.656842 6.667043 47 H 6.640037 7.924744 3.473628 10.551788 7.746009 48 H 6.091840 6.952075 4.187230 11.338746 6.995382 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544829 1.563289 0.000000 15 C 5.896309 3.918945 2.562303 1.535140 0.000000 16 C 5.461458 2.976642 2.526548 1.506890 2.481699 17 C 7.237792 4.808596 4.825694 3.916773 4.665477 18 C 6.683497 4.390942 4.276054 3.673051 4.351095 19 C 10.353814 8.949675 8.925094 8.920529 9.277421 20 C 7.387543 5.362557 5.286355 4.937422 5.489180 21 C 8.365342 6.396176 6.523586 6.143400 6.775216 22 C 9.237225 7.470429 7.587983 7.340619 7.892486 23 C 9.237477 7.659397 7.622372 7.539135 7.942384 24 C 8.361458 6.822439 6.598030 6.600064 6.885348 25 C 7.393938 5.630961 5.346572 5.240361 5.574648 26 C 3.312234 2.515428 1.525467 2.537262 2.998430 27 C 3.733258 3.583268 2.536151 3.621080 3.663097 28 C 4.392399 4.718427 3.805988 4.763876 4.652951 29 C 4.696466 5.075806 4.348174 5.118550 5.093233 30 C 4.363309 4.385912 3.844229 4.417130 4.635802 31 C 3.673415 3.103702 2.557324 3.122599 3.616083 32 H 3.130963 4.462804 5.222114 6.635890 7.636993 33 H 1.080384 2.861607 3.594197 4.875567 5.920577 34 H 4.389719 2.661082 1.930697 2.485962 3.081545 35 H 4.913536 2.739263 2.163947 1.091797 2.153540 36 H 8.160992 5.769706 5.885189 4.952578 5.662064 37 H 8.606896 6.548148 6.811994 6.305730 7.047753 38 H 10.069817 8.328687 8.547193 8.269700 8.869804 39 H 8.610407 7.278954 6.940014 7.076450 7.228360 40 H 6.852247 5.149016 4.634744 4.618817 4.803906 41 H 4.024887 3.829147 2.732845 3.865117 3.816765 42 H 5.526596 6.122711 5.430972 6.168528 6.056252 43 H 5.006317 5.062280 4.689683 5.088592 5.346711 44 H 2.723274 1.089737 2.184722 2.814955 4.226703 45 H 3.298487 1.089316 2.176824 2.736654 4.182302 46 H 6.074401 4.221434 2.782927 2.168994 1.091234 47 H 6.848080 4.711418 3.512071 2.171571 1.091891 48 H 5.883475 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542013 4.933570 3.763130 2.452425 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869707 6.254536 5.763080 10.292241 6.769295 27 C 4.877806 7.244394 6.563975 10.535789 7.381046 28 C 6.127382 8.531595 7.912611 11.871850 8.758436 29 C 6.575979 8.989102 8.555115 12.914870 9.551435 30 C 5.869774 8.217951 7.963213 12.726337 9.094279 31 C 4.530911 6.860402 6.611949 11.482056 7.765374 32 H 6.779002 7.973372 7.071299 8.866991 7.150490 33 H 5.740629 7.649326 7.230121 11.270919 8.083607 34 H 2.445983 4.195738 3.181157 7.097618 3.785459 35 H 2.120252 4.266506 4.331818 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820582 2.742205 2.723909 4.581780 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184054 5.870711 4.631896 2.673261 3.401412 40 H 3.783514 4.021947 2.686500 4.590662 2.147845 41 H 4.900498 7.147466 6.293475 9.781187 6.924262 42 H 7.639223 10.054422 9.630715 13.933065 10.621332 43 H 6.510203 8.773472 8.659127 13.614195 9.865133 44 H 3.389472 5.162109 5.012125 9.861837 6.124748 45 H 2.567869 3.954211 3.546378 8.108543 4.479407 46 H 2.769447 4.792800 4.198931 8.597035 5.102468 47 H 2.685323 4.465138 4.391718 9.445803 5.586980 48 H 3.436885 5.699008 5.407387 10.257684 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033759 9.073279 9.029016 7.928288 6.721091 27 C 8.705539 9.613100 9.370695 8.156641 7.073610 28 C 10.085657 10.994639 10.729912 9.495001 8.434896 29 C 10.841074 11.849018 11.710621 10.531155 9.390537 30 C 10.317567 11.424322 11.447895 10.363344 9.135173 31 C 8.963787 10.093215 10.176070 9.142642 7.883926 32 H 7.917689 8.355797 8.079563 7.322196 6.826810 33 H 9.088004 10.045271 10.103847 9.211488 8.163369 34 H 5.109445 5.999490 5.842556 4.729589 3.542764 35 H 6.797253 8.065737 8.394295 7.543098 6.170722 36 H 2.929118 4.246176 5.260306 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267679 9.060995 8.686967 7.420036 6.437897 42 H 11.917859 12.915101 12.748392 11.548539 10.429322 43 H 11.041030 12.199875 12.307105 11.269304 10.008658 44 H 7.079138 8.231544 8.542507 7.773731 6.544877 45 H 5.410631 6.504510 6.799907 6.087570 4.905447 46 H 6.455629 7.444947 7.325035 6.171667 4.940269 47 H 6.781544 7.939877 8.095282 7.133372 5.819700 48 H 7.837388 8.942267 8.944797 7.837653 6.554612 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621146 6.441423 7.202623 7.212411 33 H 3.159433 3.675137 4.079832 4.074791 3.605337 34 H 3.200655 3.616968 4.999442 5.880499 5.636458 35 H 2.761891 4.036651 4.988414 5.045190 4.093225 36 H 7.308952 8.319966 9.601896 10.029275 9.214226 37 H 8.332902 9.145062 10.510827 11.152244 10.504612 38 H 10.048657 10.634172 12.017425 12.841742 12.370575 39 H 8.152627 8.197155 9.483176 10.611995 10.585490 40 H 5.907151 6.143127 7.482468 8.487890 8.324968 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916944 4.971736 4.037024 45 H 3.460847 4.488792 5.708102 6.128455 5.422337 46 H 3.319678 3.649373 4.728949 5.435014 5.218841 47 H 4.008407 4.724715 5.634930 5.958568 5.406881 48 H 2.672293 3.194743 3.928184 4.238171 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010028 4.969385 0.000000 35 H 2.826928 7.126644 4.785353 3.487392 0.000000 36 H 7.859414 8.783144 8.577320 5.236162 5.210871 37 H 9.129071 8.378679 9.263190 5.637337 6.806611 38 H 11.024113 9.108201 10.880978 7.021737 8.932114 39 H 9.440420 7.369378 9.486365 5.014777 8.081945 40 H 7.132154 6.467043 7.583497 2.759792 5.632375 41 H 3.363347 5.283854 4.234957 3.181684 4.520641 42 H 3.383818 7.982228 4.839171 6.933178 6.051494 43 H 2.132396 7.998788 4.107308 6.554534 4.561647 44 H 2.797585 5.158133 2.682906 3.643483 2.564170 45 H 4.097906 4.599050 3.786459 2.557943 3.027843 46 H 4.243011 7.410258 6.252583 2.657540 3.060027 47 H 4.430192 8.593121 6.840828 3.887159 2.515056 48 H 3.071199 7.888903 5.748353 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282463 4.951336 4.297472 0.000000 40 H 4.744071 4.291924 4.950758 2.470611 0.000000 41 H 8.223416 8.818492 10.104406 7.357890 5.461464 42 H 11.090577 12.234525 13.912993 11.588445 9.506458 43 H 9.720775 11.144181 13.114216 11.544361 9.240924 44 H 6.057783 7.089630 9.035778 8.288388 6.108178 45 H 4.862695 5.513318 7.320639 6.657567 4.598295 46 H 5.800501 6.886172 8.469137 6.398722 4.061170 47 H 5.352235 6.962556 8.868302 7.552884 5.162261 48 H 6.692216 8.111077 9.929691 8.105299 5.719406 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970753 4.510914 0.000000 45 H 4.571640 7.186170 6.067956 1.770419 0.000000 46 H 3.490864 6.388988 6.052363 4.763450 4.409804 47 H 4.893716 6.871965 5.985338 4.911932 4.828097 48 H 3.557469 5.133464 4.547528 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713417599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000028 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000030 -0.000013 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2786 369. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 0.000000574 0.000000149 2 9 0.000000288 0.000000968 0.000000544 3 9 -0.000000068 0.000000479 -0.000000034 4 8 -0.000000078 0.000000020 -0.000000131 5 7 0.000000624 -0.000000115 0.000000210 6 7 0.000000489 -0.000000484 0.000000307 7 7 0.000000831 -0.000000314 0.000000349 8 7 -0.000000297 0.000000072 -0.000000119 9 7 -0.000000433 -0.000001818 -0.000000885 10 6 0.000000678 -0.000000627 0.000000483 11 6 0.000000460 -0.000000050 0.000000780 12 6 0.000000409 0.000000267 0.000000442 13 6 0.000000035 0.000000320 0.000000236 14 6 -0.000000131 0.000000604 0.000000012 15 6 -0.000000352 0.000000736 -0.000000097 16 6 0.000000275 0.000000176 0.000000185 17 6 -0.000000187 -0.000000050 -0.000000100 18 6 -0.000000051 -0.000000062 -0.000000401 19 6 -0.000000614 -0.000001437 -0.000000962 20 6 -0.000000287 -0.000000526 -0.000000325 21 6 -0.000000194 -0.000000681 -0.000000265 22 6 -0.000000211 -0.000001136 -0.000000513 23 6 -0.000000266 -0.000001234 -0.000000541 24 6 -0.000000402 -0.000000919 -0.000000575 25 6 -0.000000322 -0.000000695 -0.000000568 26 6 0.000000092 0.000000570 0.000000206 27 6 -0.000000030 0.000000430 0.000000043 28 6 -0.000000198 0.000000671 0.000000258 29 6 0.000000113 0.000000907 0.000000346 30 6 0.000000232 0.000001019 0.000000490 31 6 0.000000291 0.000000761 0.000000312 32 1 0.000000744 -0.000000872 0.000000338 33 1 0.000000774 0.000000203 0.000000679 34 1 -0.000000195 -0.000000144 -0.000000119 35 1 -0.000000047 0.000000670 0.000000168 36 1 -0.000000141 -0.000000007 -0.000000062 37 1 -0.000000100 -0.000000644 -0.000000228 38 1 -0.000000235 -0.000001223 -0.000000503 39 1 -0.000000512 -0.000001033 -0.000000782 40 1 -0.000000392 -0.000000444 -0.000000476 41 1 -0.000000169 0.000000180 -0.000000081 42 1 0.000000092 0.000001067 0.000000396 43 1 0.000000313 0.000001263 0.000000626 44 1 0.000000486 0.000000308 0.000000486 45 1 0.000000332 0.000000070 0.000000290 46 1 -0.000000500 0.000000468 -0.000000276 47 1 -0.000000514 0.000000841 -0.000000200 48 1 -0.000000400 0.000000868 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000711 RMS 0.000000137 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 55 DE= -8.46D-11 DEPred=-5.99D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00262 0.00314 0.00391 0.00808 Eigenvalues --- 0.00958 0.01047 0.01363 0.01535 0.01647 Eigenvalues --- 0.01819 0.01901 0.02016 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02273 Eigenvalues --- 0.02294 0.02299 0.02305 0.02336 0.02451 Eigenvalues --- 0.02509 0.02515 0.02790 0.03264 0.04399 Eigenvalues --- 0.04735 0.05039 0.05173 0.05500 0.05546 Eigenvalues --- 0.05623 0.06002 0.06702 0.06820 0.07134 Eigenvalues --- 0.07405 0.08515 0.08572 0.09572 0.12693 Eigenvalues --- 0.15508 0.15600 0.15844 0.15988 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16031 0.16064 0.16322 0.17349 0.17669 Eigenvalues --- 0.18938 0.19421 0.21014 0.22031 0.22089 Eigenvalues --- 0.22646 0.23036 0.23337 0.23401 0.23720 Eigenvalues --- 0.24153 0.24492 0.24770 0.24984 0.25005 Eigenvalues --- 0.25190 0.25563 0.25759 0.25884 0.26623 Eigenvalues --- 0.28018 0.29392 0.29635 0.30312 0.31054 Eigenvalues --- 0.32617 0.33115 0.34036 0.34585 0.34699 Eigenvalues --- 0.34720 0.34943 0.34963 0.35093 0.35513 Eigenvalues --- 0.35538 0.35573 0.35598 0.35618 0.35677 Eigenvalues --- 0.35804 0.35964 0.36050 0.36295 0.36428 Eigenvalues --- 0.38621 0.40356 0.40548 0.42542 0.42750 Eigenvalues --- 0.43307 0.43675 0.46037 0.46116 0.46604 Eigenvalues --- 0.47182 0.47269 0.47519 0.47703 0.48006 Eigenvalues --- 0.48448 0.48689 0.50247 0.51832 0.52364 Eigenvalues --- 0.52709 0.53063 0.54024 0.55994 0.59940 Eigenvalues --- 0.65056 0.67119 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.08754737D-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= 1.81728735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00001 0.00001 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00001 -0.00001 2.95418 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90099 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00001 0.00001 2.84762 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64214 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10727 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09225 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 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-0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000848 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-2.005231D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977402 7.926480 6.672162 2 9 0 -1.993550 10.817291 2.821861 3 9 0 2.363491 9.382132 -0.058499 4 8 0 1.085015 8.419742 4.465467 5 7 0 1.126458 11.195041 5.090706 6 7 0 2.138473 10.916437 5.943483 7 7 0 2.709368 12.614105 4.570783 8 7 0 -0.491442 7.381753 6.489799 9 7 0 3.767705 4.254756 11.992333 10 6 0 3.059646 11.790621 5.592762 11 6 0 1.488295 12.206431 4.283134 12 6 0 -0.102237 10.427890 5.114155 13 6 0 -0.055350 9.191493 4.177608 14 6 0 -1.350377 8.337824 4.372584 15 6 0 -1.366180 7.115889 3.443453 16 6 0 -1.476995 7.878966 5.802320 17 6 0 -2.193340 7.229787 8.033567 18 6 0 -0.873928 7.013837 7.765434 19 6 0 2.984749 4.723163 11.280338 20 6 0 0.121507 6.431389 8.682726 21 6 0 -0.114482 6.372503 10.060443 22 6 0 0.817877 5.811070 10.914697 23 6 0 2.013833 5.303087 10.398470 24 6 0 2.264835 5.363905 9.025220 25 6 0 1.323310 5.924507 8.178992 26 6 0 0.067492 9.650287 2.727962 27 6 0 1.176712 9.297935 1.963391 28 6 0 1.279824 9.738262 0.655689 29 6 0 0.315413 10.527906 0.056544 30 6 0 -0.796426 10.886788 0.807905 31 6 0 -0.896772 10.445738 2.113921 32 1 0 4.015671 11.841344 6.094768 33 1 0 0.838751 12.610068 3.519984 34 1 0 0.919193 7.979454 5.321630 35 1 0 -2.207798 8.972108 4.139059 36 1 0 -2.743570 7.004265 8.934235 37 1 0 -1.027771 6.783289 10.475206 38 1 0 0.628367 5.771451 11.980916 39 1 0 3.192566 4.970207 8.626640 40 1 0 1.512637 5.966534 7.113677 41 1 0 1.953084 8.681940 2.395761 42 1 0 0.435071 10.851230 -0.970230 43 1 0 -1.586094 11.502963 0.395138 44 1 0 -0.929040 11.081866 4.838044 45 1 0 -0.242514 10.104458 6.144846 46 1 0 -0.482550 6.499413 3.616509 47 1 0 -2.255823 6.510124 3.627330 48 1 0 -1.375061 7.425282 2.397038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914221 0.000000 3 F 8.714692 5.416637 0.000000 4 O 4.649305 4.234057 4.798642 0.000000 5 N 5.479613 3.876184 5.597428 2.845159 0.000000 6 N 5.970175 5.179572 6.199074 3.086712 1.352414 7 N 7.663483 5.329606 5.656460 4.499144 2.188530 8 N 2.551467 5.245285 7.418379 2.767770 4.372210 9 N 9.342497 12.663193 13.171345 9.010973 10.137859 10 C 7.248630 5.844660 6.182411 4.066053 2.084224 11 C 6.630828 4.023466 5.252847 3.812466 1.343878 12 C 4.117160 2.997217 5.824927 2.421368 1.448711 13 C 4.044928 2.870172 4.881776 1.406732 2.498924 14 C 2.846835 2.994356 5.875193 2.438539 3.848909 15 C 3.698332 3.805305 5.595531 2.958530 5.056300 16 C 1.734965 4.217075 7.166452 2.939984 4.275595 17 C 1.718592 6.330243 9.533038 4.989483 5.950188 18 C 2.540229 6.337091 8.792248 4.087029 5.351466 19 C 8.188026 11.552822 12.274412 7.982240 9.146037 20 C 3.985085 7.619667 9.494334 4.761005 6.050200 21 C 4.700171 8.699661 10.843948 6.077313 7.035275 22 C 6.072743 9.922719 11.642698 6.961975 7.937332 23 C 6.758697 10.191691 11.229829 6.765853 7.979656 24 C 6.291639 9.292735 9.933269 5.614398 7.125900 25 C 4.977405 7.977452 8.994076 4.480318 6.111856 26 C 5.272533 2.370360 3.620481 2.359770 3.015001 27 C 6.427291 3.618835 2.345969 2.653303 3.658092 28 C 7.589761 4.070820 1.345818 4.036193 4.670664 29 C 7.834312 3.614143 2.349607 4.947246 5.142533 30 C 6.921675 2.343918 3.605512 4.796238 4.704773 31 C 5.608319 1.357259 4.059554 3.682649 3.676433 32 H 8.035086 6.918911 6.829357 4.790692 3.126243 33 H 6.814341 3.423939 5.054695 4.302722 2.133599 34 H 4.124342 4.773493 5.744501 0.976916 3.230524 35 H 2.846443 2.277194 6.219670 3.354737 4.118777 36 H 2.454003 7.243122 10.611578 6.052398 6.878404 37 H 4.423922 8.705147 11.367215 6.577142 7.286775 38 H 6.769681 10.780688 12.688387 7.981475 8.782848 39 H 7.115339 9.735484 9.776712 5.801416 7.451188 40 H 4.919021 7.364976 7.989392 3.635122 5.619505 41 H 6.570237 4.507460 2.584974 2.259641 3.776469 42 H 8.865962 4.503255 2.590040 5.990106 6.109924 43 H 7.357173 2.554438 4.505877 5.762695 5.431493 44 H 4.185240 2.295251 6.140520 3.358889 2.074059 45 H 3.535712 3.823151 6.767163 2.724136 2.043200 46 H 4.194976 4.643129 5.469524 2.620238 5.177942 47 H 3.434785 4.389676 6.570526 3.938313 5.960683 48 H 4.592971 3.474007 4.882181 3.364420 5.265409 6 7 8 9 10 6 N 0.000000 7 N 2.256614 0.000000 8 N 4.439471 6.426920 0.000000 9 N 9.144450 11.228455 7.628651 0.000000 10 C 1.317483 1.358405 5.731754 9.911867 0.000000 11 C 2.200813 1.319075 5.662706 11.307369 2.087383 12 C 2.438698 3.602765 3.364940 10.019648 3.476148 13 C 3.302515 4.417298 2.968427 10.002852 4.296664 14 C 4.614005 5.899779 2.476780 10.046232 5.732272 15 C 5.742553 6.936235 3.180578 10.374305 6.786795 16 C 4.724168 6.439244 1.300447 8.885833 5.993836 17 C 6.060070 8.063393 2.302775 7.749625 7.372421 18 C 5.255887 7.376233 1.381631 6.857402 6.558290 19 C 8.219175 10.361512 6.488549 1.157308 9.072105 20 C 5.629143 7.863274 2.467352 5.383864 6.848496 21 C 6.532419 8.778843 3.729636 4.825808 7.706573 22 C 7.247186 9.492327 4.874534 3.504982 8.312854 23 C 7.167436 9.375323 5.086744 2.591421 8.141047 24 C 6.351668 8.520858 4.254072 3.506079 7.329132 25 C 5.530041 7.725998 2.875807 4.827495 6.641892 26 C 4.028855 4.377181 4.428325 11.341600 4.662734 27 C 4.402916 4.488264 5.190650 11.520702 4.788659 28 C 5.485083 5.063796 6.536616 12.836583 5.635125 29 C 6.174994 5.519203 7.206667 13.918828 6.306740 30 C 5.915123 5.425262 6.682978 13.780659 6.211366 31 C 4.909156 4.872600 5.357294 12.556616 5.437305 32 H 2.098145 2.150841 6.352799 9.612444 1.081002 33 H 3.229708 2.145554 6.158286 12.254416 3.146471 34 H 3.240249 5.024788 1.926592 8.153874 4.379503 35 H 5.091800 6.134252 3.316788 10.937730 6.148433 36 H 6.934265 8.957932 3.345123 7.701199 8.231158 37 H 6.902501 9.100925 4.065621 5.629542 8.100531 38 H 8.074769 10.298667 5.830901 3.486537 9.107691 39 H 6.608184 8.666755 4.894238 3.488630 7.465931 40 H 5.124702 7.217249 2.531482 5.640638 6.215015 41 H 4.196866 4.556821 4.942402 10.723199 4.594475 42 H 7.120763 6.243636 8.279355 14.921393 7.130478 43 H 6.708245 6.092754 7.438247 14.686545 6.977174 44 H 3.264812 3.956918 4.075612 10.947725 4.120868 45 H 2.523679 4.182058 2.755735 9.192060 3.748627 46 H 5.638676 6.963364 3.005728 9.656996 6.667054 47 H 6.640030 7.924759 3.473688 10.551912 7.746017 48 H 6.091828 6.952094 4.187287 11.338870 6.995389 11 12 13 14 15 11 C 0.000000 12 C 2.526579 0.000000 13 C 3.388780 1.551772 0.000000 14 C 4.799186 2.544829 1.563286 0.000000 15 C 5.896331 3.918948 2.562302 1.535142 0.000000 16 C 5.461486 2.976666 2.526557 1.506893 2.481697 17 C 7.237899 4.808694 4.825734 3.916775 4.665438 18 C 6.683528 4.390961 4.276067 3.673061 4.351120 19 C 10.353721 8.949592 8.925074 8.920547 9.277526 20 C 7.387532 5.362534 5.286354 4.937434 5.489238 21 C 8.365460 6.396255 6.523646 6.143425 6.775244 22 C 9.237301 7.470469 7.588027 7.340644 7.892537 23 C 9.237407 7.659330 7.622358 7.539154 7.942481 24 C 8.361254 6.822272 6.597957 6.600074 6.885481 25 C 7.393747 5.630796 5.346492 5.240367 5.574772 26 C 3.312267 2.515431 1.525469 2.537261 2.998419 27 C 3.733315 3.583270 2.536151 3.621077 3.663087 28 C 4.392456 4.718432 3.805990 4.763874 4.652935 29 C 4.696505 5.075812 4.348176 5.118546 5.093208 30 C 4.363328 4.385918 3.844232 4.417127 4.635775 31 C 3.673428 3.103709 2.557327 3.122597 3.616060 32 H 3.130963 4.462804 5.222109 6.635890 7.636997 33 H 1.080384 2.861598 3.594237 4.875580 5.920607 34 H 4.389725 2.661053 1.930689 2.485974 3.081595 35 H 4.913523 2.739252 2.163942 1.091796 2.153540 36 H 8.161125 5.769823 5.885235 4.952577 5.662009 37 H 8.607137 6.548327 6.812106 6.305763 7.047744 38 H 10.069970 8.328782 8.547267 8.269728 8.869837 39 H 8.610083 7.278708 6.939892 7.076452 7.228524 40 H 6.851926 5.148748 4.634593 4.618816 4.804077 41 H 4.024953 3.829145 2.732843 3.865113 3.816764 42 H 5.526634 6.122717 5.430974 6.168525 6.056226 43 H 5.006321 5.062286 4.689686 5.088590 5.346682 44 H 2.723249 1.089736 2.184724 2.814950 4.226695 45 H 3.298479 1.089316 2.176823 2.736652 4.182307 46 H 6.074428 4.221435 2.782917 2.168993 1.091235 47 H 6.848096 4.711419 3.512069 2.171572 1.091891 48 H 5.883499 4.244816 2.834003 2.176265 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431676 0.000000 18 C 2.228442 1.363590 0.000000 19 C 7.737889 6.605853 5.700099 0.000000 20 C 3.598253 2.533251 1.473622 4.226557 0.000000 21 C 4.717784 3.027345 2.501027 3.716678 1.399022 22 C 5.973192 4.402397 3.771831 2.452054 2.418971 23 C 6.320255 5.196657 4.265995 1.434114 2.792444 24 C 5.542012 4.933580 3.763133 2.452424 2.418818 25 C 4.160551 3.753896 2.487072 3.717789 1.398216 26 C 3.869715 6.254568 5.763094 10.292233 6.769300 27 C 4.877807 7.244413 6.563987 10.535798 7.381057 28 C 6.127384 8.531611 7.912623 11.871864 8.758449 29 C 6.575983 8.989122 8.555126 12.914873 9.551443 30 C 5.869783 8.217981 7.963225 12.726328 9.094283 31 C 4.530923 6.860440 6.611963 11.482041 7.765377 32 H 6.779037 7.973532 7.071360 8.866873 7.150500 33 H 5.740651 7.649408 7.230140 11.270833 8.083590 34 H 2.445992 4.195768 3.181176 7.097616 3.785469 35 H 2.120252 4.266507 4.331815 9.798670 5.703141 36 H 3.489729 1.079267 2.204937 6.597065 2.932594 37 H 4.820598 2.742173 2.723910 4.581776 2.158160 38 H 6.859243 5.066590 4.644427 2.672499 3.401541 39 H 6.184049 5.870726 4.631898 2.673262 3.401412 40 H 3.783510 4.021973 2.686508 4.590659 2.147847 41 H 4.900495 7.147478 6.293485 9.781205 6.924275 42 H 7.639227 10.054440 9.630726 13.933072 10.621341 43 H 6.510213 8.773504 8.659139 13.614179 9.865134 44 H 3.389491 5.162202 5.012136 9.861744 6.124717 45 H 2.567894 3.954330 3.546396 8.108443 4.479373 46 H 2.769451 4.792771 4.198975 8.597180 5.102555 47 H 2.685309 4.465058 4.391727 9.445918 5.587032 48 H 3.436884 5.698970 5.407412 10.257798 6.537386 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405751 1.398158 0.000000 24 C 2.783901 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384502 0.000000 26 C 8.033820 9.073328 9.029013 7.928230 6.721029 27 C 8.705607 9.613161 9.370706 8.156594 7.073556 28 C 10.085724 10.994702 10.729926 9.494961 8.434850 29 C 10.841134 11.849071 11.710627 10.531111 9.390489 30 C 10.317620 11.424365 11.447891 10.363292 9.135121 31 C 8.963840 10.093256 10.176061 9.142583 7.883868 32 H 7.917889 8.355944 8.079481 7.321899 6.826548 33 H 9.088096 10.045327 10.103780 9.211310 8.163203 34 H 5.109513 5.999545 5.842557 4.729527 3.542687 35 H 6.797257 8.065738 8.394289 7.543085 6.170709 36 H 2.929091 4.246157 5.260311 5.270975 4.275019 37 H 1.083914 2.131849 3.383525 3.867604 3.396717 38 H 2.145065 1.083654 2.154765 3.402978 3.867945 39 H 3.867660 3.403146 2.153974 1.083766 2.145972 40 H 3.390539 3.867119 3.388395 2.140785 1.082823 41 H 8.267750 9.061063 8.686984 7.419992 6.437842 42 H 11.917918 12.915155 12.748401 11.548498 10.429278 43 H 11.041077 12.199912 12.307095 11.269250 10.008606 44 H 7.079199 8.231568 8.542430 7.773568 6.544720 45 H 5.410710 6.504543 6.799822 6.087380 4.905257 46 H 6.455685 7.445030 7.325170 6.171844 4.940435 47 H 6.781536 7.939901 8.095384 7.133539 5.819860 48 H 7.837423 8.942325 8.944900 7.837788 6.554733 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402458 1.383692 0.000000 29 C 2.822792 2.427082 1.382968 0.000000 30 C 2.441702 2.784399 2.377624 1.389074 0.000000 31 C 1.392693 2.374751 2.713767 2.389340 1.382126 32 H 5.632426 5.621111 6.441381 7.202581 7.212377 33 H 3.159501 3.675245 4.079951 4.074886 3.605395 34 H 3.200655 3.616971 4.999446 5.880501 5.636458 35 H 2.761895 4.036657 4.988423 5.045199 4.093233 36 H 7.308989 8.319988 9.601914 10.029298 9.214260 37 H 8.333010 9.145172 10.510935 11.152345 10.504710 38 H 10.048736 10.634264 12.017518 12.841824 12.370646 39 H 8.152523 8.197060 9.483090 10.611907 10.585396 40 H 5.907028 6.143006 7.482362 8.487790 8.324869 41 H 2.145579 1.081271 2.144049 3.400219 3.865546 42 H 3.905638 3.401308 2.143810 1.083108 2.163242 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737689 3.985000 4.916954 4.971748 4.037036 45 H 3.460848 4.488791 5.708104 6.128459 5.422342 46 H 3.319648 3.649338 4.728906 5.434965 5.218795 47 H 4.008401 4.724709 5.634920 5.958551 5.406864 48 H 2.672287 3.194749 3.928178 4.238146 3.852555 31 32 33 34 35 31 C 0.000000 32 H 6.475102 0.000000 33 H 3.110206 4.160921 0.000000 34 H 4.435051 5.010001 4.969406 0.000000 35 H 2.826934 7.126631 4.785339 3.487393 0.000000 36 H 7.859458 8.783351 8.577422 5.236196 5.210870 37 H 9.129171 8.379049 9.263389 5.637448 6.806625 38 H 11.024182 9.108467 10.881099 7.021819 8.932119 39 H 9.440319 7.368881 9.486088 5.014667 8.081926 40 H 7.132046 6.466588 7.583225 2.759612 5.632358 41 H 3.363345 5.283820 4.235069 3.181686 4.520644 42 H 3.383817 7.982181 4.839265 6.933180 6.051503 43 H 2.132395 7.998753 4.107338 6.554533 4.561655 44 H 2.797596 5.158132 2.682866 3.643457 2.564153 45 H 4.097911 4.599067 3.786439 2.557908 3.027827 46 H 4.242973 7.410262 6.252620 2.657601 3.060025 47 H 4.430178 8.593125 6.840850 3.887198 2.515062 48 H 3.071167 7.888904 5.748390 3.758185 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708721 2.456374 0.000000 39 H 6.282494 4.951334 4.297473 0.000000 40 H 4.744114 4.291926 4.950757 2.470605 0.000000 41 H 8.223430 8.818605 10.104505 7.357794 5.461333 42 H 11.090596 12.234625 13.913077 11.588362 9.506365 43 H 9.720813 11.144273 13.114279 11.544268 9.240831 44 H 6.057898 7.089788 9.035853 8.288153 6.107938 45 H 4.862836 5.513511 7.320731 6.657298 4.598000 46 H 5.800457 6.886187 8.469201 6.398935 4.061394 47 H 5.352132 6.962481 8.868291 7.553105 5.162499 48 H 6.692161 8.111077 9.929733 8.105465 5.719566 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524696 0.000000 44 H 4.475604 5.970765 4.510927 0.000000 45 H 4.571635 7.186174 6.067962 1.770416 0.000000 46 H 3.490839 6.388937 6.052317 4.763441 4.409813 47 H 4.893714 6.871948 5.985319 4.911925 4.828099 48 H 3.557490 5.133438 4.547485 4.419056 4.744124 46 47 48 46 H 0.000000 47 H 1.773338 0.000000 48 H 1.772264 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300794 0.0724472 0.0654703 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4694840518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 -0.000065 0.000070 Rot= 1.000000 0.000002 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1110 586. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 0.000000778 -0.000000078 2 9 0.000000917 0.000000627 0.000000223 3 9 0.000000211 0.000000436 -0.000000359 4 8 0.000000114 -0.000000335 0.000000599 5 7 0.000000395 0.000001388 -0.000001110 6 7 0.000000404 0.000001433 0.000001755 7 7 0.000000012 0.000001260 0.000001366 8 7 -0.000000611 -0.000000090 0.000000305 9 7 -0.000001326 -0.000001228 -0.000001806 10 6 0.000001455 -0.000003695 -0.000000366 11 6 0.000001125 -0.000001397 0.000000861 12 6 -0.000000069 -0.000002292 0.000000190 13 6 0.000000046 0.000002765 -0.000000727 14 6 -0.000000429 -0.000000708 0.000000851 15 6 0.000000424 0.000001370 0.000000388 16 6 -0.000000279 0.000000671 -0.000000173 17 6 -0.000000907 0.000000320 -0.000000502 18 6 0.000000716 -0.000000091 -0.000001248 19 6 0.000001337 -0.000002698 0.000000975 20 6 -0.000000092 -0.000000638 0.000000633 21 6 -0.000000262 -0.000000549 -0.000001276 22 6 0.000000370 -0.000001181 -0.000000848 23 6 -0.000001533 -0.000000539 -0.000000889 24 6 -0.000000721 -0.000000814 -0.000001056 25 6 -0.000000210 -0.000000946 -0.000000448 26 6 -0.000000645 0.000000380 0.000000741 27 6 0.000000665 0.000000339 -0.000000490 28 6 -0.000000564 0.000000461 0.000001658 29 6 0.000000102 0.000001175 -0.000000412 30 6 0.000000681 0.000000960 0.000000123 31 6 -0.000000465 0.000001158 0.000001815 32 1 0.000000866 -0.000000442 0.000000192 33 1 0.000000582 0.000000254 0.000000441 34 1 0.000000213 -0.000000547 -0.000000105 35 1 -0.000000549 0.000000757 0.000000021 36 1 0.000000174 -0.000000056 -0.000000066 37 1 -0.000000125 -0.000000465 -0.000000157 38 1 -0.000000112 -0.000001175 -0.000000299 39 1 -0.000000473 -0.000001256 -0.000000685 40 1 -0.000000598 -0.000000428 -0.000000570 41 1 -0.000000163 0.000000273 -0.000000289 42 1 -0.000000051 0.000001077 0.000000515 43 1 0.000000246 0.000001268 0.000000542 44 1 0.000000309 0.000000640 0.000000051 45 1 0.000000655 0.000000152 0.000000576 46 1 -0.000000833 0.000000357 -0.000000507 47 1 -0.000000807 0.000000526 -0.000000247 48 1 -0.000000378 0.000000745 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001420 RMS 0.000000354 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 2.08D-10 DEPred=-2.01D-10 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00297 0.00375 0.00421 0.00463 0.00807 Eigenvalues --- 0.00947 0.01066 0.01350 0.01578 0.01662 Eigenvalues --- 0.01823 0.01917 0.02073 0.02124 0.02133 Eigenvalues --- 0.02178 0.02191 0.02222 0.02226 0.02233 Eigenvalues --- 0.02239 0.02245 0.02262 0.02265 0.02275 Eigenvalues --- 0.02296 0.02300 0.02319 0.02343 0.02462 Eigenvalues --- 0.02514 0.02556 0.03103 0.03278 0.04391 Eigenvalues --- 0.04777 0.05035 0.05216 0.05506 0.05539 Eigenvalues --- 0.05622 0.06030 0.06697 0.06840 0.07288 Eigenvalues --- 0.08402 0.08525 0.08800 0.09583 0.12823 Eigenvalues --- 0.15338 0.15605 0.15866 0.15980 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16032 0.16132 0.16302 0.17355 0.17843 Eigenvalues --- 0.19045 0.19453 0.21169 0.21960 0.22038 Eigenvalues --- 0.22687 0.23051 0.23340 0.23419 0.23731 Eigenvalues --- 0.24123 0.24525 0.24815 0.24979 0.25006 Eigenvalues --- 0.25184 0.25370 0.25793 0.25924 0.26468 Eigenvalues --- 0.28308 0.29353 0.29602 0.30303 0.31808 Eigenvalues --- 0.32674 0.33145 0.33992 0.34605 0.34684 Eigenvalues --- 0.34718 0.34962 0.35062 0.35257 0.35516 Eigenvalues --- 0.35550 0.35569 0.35598 0.35611 0.35727 Eigenvalues --- 0.35826 0.36004 0.36080 0.36290 0.36413 Eigenvalues --- 0.38723 0.40470 0.41366 0.42715 0.42852 Eigenvalues --- 0.43312 0.43752 0.46002 0.46117 0.46731 Eigenvalues --- 0.47230 0.47318 0.47575 0.47686 0.48404 Eigenvalues --- 0.48535 0.48815 0.50933 0.52045 0.52355 Eigenvalues --- 0.52901 0.53730 0.54215 0.55952 0.60171 Eigenvalues --- 0.64592 0.67049 1.31086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.21424393D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37344 0.62656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00001 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84762 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71008 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86397 0.00000 0.00001 0.00000 0.00001 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11223 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26089 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96766 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85643 -0.00000 -0.00001 0.00000 -0.00001 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A22 1.92457 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00001 0.00000 -0.00001 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92341 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14125 0.00000 0.00001 -0.00000 0.00001 2.14126 A41 2.15835 -0.00000 -0.00001 0.00000 -0.00001 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 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3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.246113D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926578 6.672193 2 9 0 -1.993571 10.817250 2.821834 3 9 0 2.363532 9.382171 -0.058469 4 8 0 1.085028 8.419784 4.465493 5 7 0 1.126402 11.195082 5.090713 6 7 0 2.138394 10.916519 5.943534 7 7 0 2.709318 12.614136 4.570782 8 7 0 -0.491439 7.381733 6.489790 9 7 0 3.767687 4.254644 11.992283 10 6 0 3.059574 11.790689 5.592800 11 6 0 1.488259 12.206440 4.283110 12 6 0 -0.102280 10.427907 5.114148 13 6 0 -0.055352 9.191506 4.177612 14 6 0 -1.350362 8.337805 4.372580 15 6 0 -1.366113 7.115853 3.443471 16 6 0 -1.476985 7.878974 5.802321 17 6 0 -2.193312 7.229877 8.033596 18 6 0 -0.873916 7.013862 7.765440 19 6 0 2.984734 4.723074 11.280300 20 6 0 0.121512 6.431386 8.682722 21 6 0 -0.114419 6.372599 10.060453 22 6 0 0.817935 5.811139 10.914695 23 6 0 2.013823 5.303027 10.398443 24 6 0 2.264767 5.363744 9.025178 25 6 0 1.323251 5.924376 8.178961 26 6 0 0.067497 9.650291 2.727965 27 6 0 1.176733 9.297959 1.963408 28 6 0 1.279850 9.738282 0.655706 29 6 0 0.315429 10.527902 0.056545 30 6 0 -0.796426 10.886764 0.807892 31 6 0 -0.896777 10.445718 2.113910 32 1 0 4.015584 11.841443 6.094832 33 1 0 0.838736 12.610043 3.519924 34 1 0 0.919198 7.979471 5.321642 35 1 0 -2.207796 8.972060 4.139027 36 1 0 -2.743531 7.004396 8.934281 37 1 0 -1.027654 6.783487 10.475233 38 1 0 0.628471 5.771598 11.980926 39 1 0 3.192448 4.969945 8.626579 40 1 0 1.512530 5.966329 7.113635 41 1 0 1.953114 8.681983 2.395788 42 1 0 0.435090 10.851223 -0.970230 43 1 0 -1.586103 11.502918 0.395112 44 1 0 -0.929091 11.081864 4.838017 45 1 0 -0.242563 10.104484 6.144841 46 1 0 -0.482476 6.499397 3.616561 47 1 0 -2.255748 6.510072 3.627335 48 1 0 -1.374972 7.425226 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649286 4.234056 4.798645 0.000000 5 N 5.479521 3.876184 5.597429 2.845152 0.000000 6 N 5.970071 5.179575 6.199109 3.086725 1.352415 7 N 7.663391 5.329614 5.656424 4.499110 2.188530 8 N 2.551467 5.245291 7.418377 2.767775 4.372238 9 N 9.342498 12.663215 13.171325 9.010972 10.137935 10 C 7.248528 5.844666 6.182417 4.066037 2.084225 11 C 6.630745 4.023471 5.252800 3.812430 1.343877 12 C 4.117074 2.997211 5.824926 2.421365 1.448712 13 C 4.044895 2.870169 4.881776 1.406733 2.498922 14 C 2.846838 2.994357 5.875194 2.438540 3.848910 15 C 3.698387 3.805322 5.595538 2.958523 5.056298 16 C 1.734964 4.217064 7.166452 2.939982 4.275580 17 C 1.718592 6.330213 9.533033 4.989464 5.950119 18 C 2.540229 6.337084 8.792241 4.087019 5.351452 19 C 8.188027 11.552842 12.274395 7.982239 9.146108 20 C 3.985085 7.619671 9.494325 4.760999 6.050218 21 C 4.700175 8.699640 10.843908 6.077270 7.035218 22 C 6.072747 9.922707 11.642658 6.961938 7.937303 23 C 6.758697 10.191706 11.229814 6.765850 7.979714 24 C 6.291635 9.292774 9.933285 5.614436 7.126036 25 C 4.977400 7.977489 8.994097 4.480363 6.111986 26 C 5.272507 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653305 3.658093 28 C 7.589750 4.070819 1.345819 4.036195 4.670663 29 C 7.834297 3.614143 2.349607 4.947249 5.142533 30 C 6.921651 2.343918 3.605512 4.796239 4.704772 31 C 5.608287 1.357258 4.059554 3.682649 3.676432 32 H 8.034982 6.918918 6.829378 4.790684 3.126245 33 H 6.814273 3.423945 5.054607 4.302677 2.133599 34 H 4.124322 4.773495 5.744499 0.976916 3.230544 35 H 2.846437 2.277195 6.219664 3.354740 4.118788 36 H 2.454006 7.243087 10.611573 6.052376 6.878318 37 H 4.423931 8.705099 11.367153 6.577071 7.286644 38 H 6.769688 10.780662 12.688330 7.981420 8.782776 39 H 7.115333 9.735545 9.776753 5.801486 7.451391 40 H 4.919010 7.365035 7.989447 3.635224 5.619713 41 H 6.570232 4.507461 2.584973 2.259646 3.776471 42 H 8.865950 4.503254 2.590041 5.990109 6.109924 43 H 7.357145 2.554438 4.505877 5.762696 5.431493 44 H 4.185150 2.295241 6.140513 3.358887 2.074061 45 H 3.535611 3.823145 6.767165 2.724136 2.043198 46 H 4.195025 4.643151 5.469551 2.620237 5.177941 47 H 3.434878 4.389687 6.570529 3.938311 5.960682 48 H 4.593025 3.474037 4.882174 3.364403 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426934 0.000000 9 N 9.144536 11.228532 7.628648 0.000000 10 C 1.317482 1.358406 5.731770 9.911951 0.000000 11 C 2.200813 1.319075 5.662723 11.307439 2.087383 12 C 2.438697 3.602767 3.364968 10.019708 3.476148 13 C 3.302525 4.417282 2.968438 10.002866 4.296658 14 C 4.614009 5.899771 2.476773 10.046219 5.732267 15 C 5.742556 6.936216 3.180535 10.374228 6.786782 16 C 4.724149 6.439222 1.300447 8.885830 5.993812 17 C 6.059981 8.063319 2.302774 7.749628 7.372334 18 C 5.255862 7.376210 1.381629 6.857402 6.558261 19 C 8.219254 10.361581 6.488547 1.157307 9.072180 20 C 5.629155 7.863281 2.467351 5.383864 6.848500 21 C 6.532335 8.778767 3.729628 4.825811 7.706481 22 C 7.247136 9.492278 4.874527 3.504983 8.312794 23 C 7.167498 9.375375 5.086740 2.591422 8.141103 24 C 6.351835 8.521000 4.254074 3.506078 7.329294 25 C 5.530198 7.726126 2.875811 4.827494 6.642038 26 C 4.028875 4.377165 4.428328 11.341604 4.662737 27 C 4.402945 4.488234 5.190651 11.520694 4.788662 28 C 5.485113 5.063767 6.536614 12.836572 5.635130 29 C 6.175019 5.519186 7.206668 13.918825 6.306749 30 C 5.915139 5.425256 6.682980 13.780665 6.211374 31 C 4.909168 4.872595 5.357297 12.556627 5.437310 32 H 2.098146 2.150840 6.352815 9.612538 1.081002 33 H 3.229709 2.145553 6.158303 12.254481 3.146471 34 H 3.240284 5.024783 1.926592 8.153875 4.379512 35 H 5.091811 6.134260 3.316792 10.937735 6.148440 36 H 6.934153 8.957839 3.345121 7.701199 8.231047 37 H 6.902327 9.100767 4.065609 5.629546 8.100349 38 H 8.074663 10.298567 5.830892 3.486539 9.107572 39 H 6.608442 8.666981 4.894243 3.488627 7.466192 40 H 5.124962 7.217461 2.531490 5.640639 6.215260 41 H 4.196901 4.556783 4.942402 10.723186 4.594474 42 H 7.120789 6.243620 8.279355 14.921387 7.130489 43 H 6.708258 6.092756 7.438250 14.686556 6.977184 44 H 3.264808 3.956930 4.075643 10.947794 4.120872 45 H 2.523664 4.182059 2.755776 9.192133 3.748620 46 H 5.638682 6.963341 3.005669 9.656890 6.667039 47 H 6.640033 7.924744 3.473648 10.551829 7.746007 48 H 6.091832 6.952074 4.187248 11.338785 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388759 1.551769 0.000000 14 C 4.799177 2.544829 1.563288 0.000000 15 C 5.896313 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976651 2.526552 1.506891 2.481697 17 C 7.237837 4.808637 4.825710 3.916773 4.665459 18 C 6.683514 4.390954 4.276060 3.673054 4.351100 19 C 10.353785 8.949649 8.925088 8.920535 9.277454 20 C 7.387546 5.362554 5.286357 4.937426 5.489196 21 C 8.365402 6.396217 6.523614 6.143410 6.775220 22 C 9.237269 7.470455 7.588004 7.340629 7.892499 23 C 9.237457 7.659377 7.622368 7.539141 7.942414 24 C 8.361379 6.822376 6.598001 6.600066 6.885392 25 C 7.393863 5.630897 5.346539 5.240361 5.574689 26 C 3.312241 2.515428 1.525467 2.537262 2.998426 27 C 3.733273 3.583269 2.536151 3.621079 3.663091 28 C 4.392413 4.718428 3.805988 4.763874 4.652944 29 C 4.696474 5.075808 4.348175 5.118548 5.093224 30 C 4.363310 4.385913 3.844230 4.417129 4.635794 31 C 3.673414 3.103703 2.557325 3.122599 3.616077 32 H 3.130963 4.462805 5.222108 6.635887 7.636987 33 H 1.080384 2.861604 3.594209 4.875570 5.920585 34 H 4.389720 2.661073 1.930695 2.485965 3.081559 35 H 4.913532 2.739261 2.163946 1.091797 2.153540 36 H 8.161048 5.769753 5.885207 4.952577 5.662040 37 H 8.607009 6.548232 6.812045 6.305745 7.047743 38 H 10.069895 8.328736 8.547227 8.269712 8.869809 39 H 8.610275 7.278856 6.939964 7.076448 7.228417 40 H 6.852112 5.148906 4.634680 4.618813 4.803966 41 H 4.024906 3.829148 2.732845 3.865115 3.816762 42 H 5.526604 6.122713 5.430973 6.168527 6.056243 43 H 5.006313 5.062280 4.689683 5.088592 5.346703 44 H 2.723265 1.089737 2.184721 2.814953 4.226700 45 H 3.298485 1.089316 2.176824 2.736655 4.182305 46 H 6.074407 4.221434 2.782924 2.168994 1.091234 47 H 6.848082 4.711419 3.512070 2.171571 1.091891 48 H 5.883479 4.244816 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716680 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452425 2.418817 25 C 4.160551 3.753889 2.487071 3.717790 1.398217 26 C 3.869709 6.254548 5.763086 10.292239 6.769298 27 C 4.877806 7.244401 6.563980 10.535792 7.381051 28 C 6.127382 8.531600 7.912615 11.871855 8.758441 29 C 6.575980 8.989110 8.555120 12.914872 9.551439 30 C 5.869777 8.217963 7.963218 12.726334 9.094281 31 C 4.530915 6.860417 6.611955 11.482051 7.765376 32 H 6.779014 7.973439 7.071328 8.866956 7.150503 33 H 5.740637 7.649362 7.230133 11.270893 8.083607 34 H 2.445985 4.195749 3.181164 7.097618 3.785463 35 H 2.120252 4.266506 4.331818 9.798675 5.703145 36 H 3.489728 1.079267 2.204936 6.597065 2.932592 37 H 4.820590 2.742191 2.723910 4.581779 2.158160 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401412 40 H 3.783511 4.021959 2.686503 4.590661 2.147846 41 H 4.900497 7.147471 6.293479 9.781194 6.924268 42 H 7.639224 10.054428 9.630720 13.933068 10.621336 43 H 6.510207 8.773484 8.659132 13.614190 9.865134 44 H 3.389480 5.162149 5.012135 9.861808 6.124743 45 H 2.567880 3.954261 3.546392 8.108512 4.479402 46 H 2.769446 4.792783 4.198940 8.597080 5.102492 47 H 2.685318 4.465105 4.391717 9.445841 5.586994 48 H 3.436884 5.698991 5.407392 10.257720 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033786 9.073301 9.029015 7.928264 6.721065 27 C 8.705569 9.613126 9.370700 8.156620 7.073586 28 C 10.085686 10.994666 10.729917 9.494982 8.434875 29 C 10.841101 11.849042 11.710624 10.531136 9.390516 30 C 10.317591 11.424343 11.447895 10.363322 9.135151 31 C 8.963812 10.093235 10.176068 9.142617 7.883901 32 H 7.917785 8.355873 8.079542 7.322081 6.826707 33 H 9.088054 10.045306 10.103828 9.211418 8.163303 34 H 5.109474 5.999514 5.842557 4.729563 3.542731 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929106 4.246168 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145065 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388396 2.140786 1.082823 41 H 8.267709 9.061024 8.686974 7.420016 6.437873 42 H 11.917885 12.915126 12.748396 11.548520 10.429302 43 H 11.041052 12.199893 12.307102 11.269281 10.008635 44 H 7.079174 8.231566 8.542485 7.773670 6.544818 45 H 5.410675 6.504536 6.799882 6.087500 4.905377 46 H 6.455640 7.444967 7.325077 6.171725 4.940323 47 H 6.781534 7.939878 8.095314 7.133431 5.819757 48 H 7.837395 8.942282 8.944829 7.837697 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632435 5.621125 6.441398 7.202600 7.212391 33 H 3.159452 3.675171 4.079869 4.074819 3.605352 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761893 4.036653 4.988416 5.045193 4.093228 36 H 7.308967 8.319974 9.601902 10.029284 9.214239 37 H 8.332951 9.145110 10.510874 11.152290 10.504657 38 H 10.048693 10.634212 12.017465 12.841779 12.370608 39 H 8.152582 8.197113 9.483137 10.611956 10.585449 40 H 5.907097 6.143074 7.482420 8.487845 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971738 4.037025 45 H 3.460847 4.488793 5.708103 6.128457 5.422338 46 H 3.319669 3.649361 4.728935 5.434999 5.218828 47 H 4.008404 4.724710 5.634924 5.958561 5.406876 48 H 2.672290 3.194741 3.928178 4.238162 3.852581 31 32 33 34 35 31 C 0.000000 32 H 6.475112 0.000000 33 H 3.110174 4.160921 0.000000 34 H 4.435052 5.010016 4.969392 0.000000 35 H 2.826931 7.126639 4.785349 3.487392 0.000000 36 H 7.859431 8.783230 8.577364 5.236174 5.210871 37 H 9.129117 8.378847 9.263287 5.637385 6.806621 38 H 11.024145 9.108329 10.881043 7.021773 8.932119 39 H 9.440377 7.369178 9.486252 5.014731 8.081936 40 H 7.132106 6.466854 7.583383 2.759715 5.632365 41 H 3.363346 5.283833 4.234994 3.181686 4.520642 42 H 3.383818 7.982203 4.839200 6.933179 6.051497 43 H 2.132395 7.998769 4.107312 6.554534 4.561650 44 H 2.797585 5.158135 2.682892 3.643475 2.564166 45 H 4.097907 4.599059 3.786452 2.557934 3.027839 46 H 4.243000 7.410251 6.252594 2.657557 3.060027 47 H 4.430188 8.593117 6.840834 3.887170 2.515057 48 H 3.071190 7.888895 5.748363 3.758143 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470608 0.000000 41 H 8.223421 8.818542 10.104448 7.357848 5.461407 42 H 11.090584 12.234570 13.913031 11.588408 9.506416 43 H 9.720790 11.144224 13.114246 11.544321 9.240882 44 H 6.057832 7.089708 9.035822 8.288296 6.108081 45 H 4.862753 5.513409 7.320689 6.657463 4.598178 46 H 5.800478 6.886168 8.469150 6.398795 4.061248 47 H 5.352193 6.962519 8.868289 7.552965 5.162351 48 H 6.692193 8.111072 9.929701 8.105354 5.719460 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970755 4.510915 0.000000 45 H 4.571641 7.186171 6.067957 1.770419 0.000000 46 H 3.490854 6.388972 6.052351 4.763447 4.409808 47 H 4.893712 6.871958 5.985332 4.911930 4.828100 48 H 3.557470 5.133454 4.547517 4.419065 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708128740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000023 0.000041 -0.000041 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1283 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1365 733. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000000468 -0.000000024 2 9 0.000000385 0.000000860 0.000000484 3 9 -0.000000189 0.000000547 0.000000035 4 8 -0.000000160 0.000000116 0.000000077 5 7 0.000000574 -0.000000039 0.000000175 6 7 0.000000390 -0.000000040 0.000000434 7 7 0.000000605 -0.000000059 0.000000750 8 7 -0.000000103 -0.000000089 0.000000036 9 7 -0.000000610 -0.000001709 -0.000001058 10 6 0.000000878 -0.000001126 0.000000354 11 6 0.000000829 -0.000000143 0.000000526 12 6 0.000000234 -0.000000172 0.000000362 13 6 0.000000222 0.000000669 -0.000000087 14 6 -0.000000198 0.000000312 0.000000223 15 6 -0.000000168 0.000000741 -0.000000078 16 6 -0.000000504 0.000000540 -0.000000115 17 6 -0.000000205 0.000000103 -0.000000100 18 6 -0.000000013 -0.000000130 -0.000000412 19 6 -0.000000090 -0.000001774 -0.000000447 20 6 -0.000000186 -0.000000540 -0.000000181 21 6 -0.000000154 -0.000000664 -0.000000504 22 6 -0.000000175 -0.000001025 -0.000000521 23 6 -0.000000598 -0.000001042 -0.000000750 24 6 -0.000000450 -0.000000986 -0.000000731 25 6 -0.000000447 -0.000000691 -0.000000474 26 6 -0.000000041 0.000000461 0.000000287 27 6 -0.000000040 0.000000450 0.000000045 28 6 0.000000074 0.000000541 0.000000277 29 6 0.000000080 0.000000940 0.000000250 30 6 0.000000232 0.000001045 0.000000403 31 6 0.000000125 0.000000873 0.000000699 32 1 0.000000733 -0.000000793 0.000000313 33 1 0.000000660 0.000000193 0.000000617 34 1 -0.000000014 -0.000000245 -0.000000112 35 1 -0.000000090 0.000000688 0.000000179 36 1 -0.000000055 0.000000008 -0.000000093 37 1 -0.000000085 -0.000000565 -0.000000228 38 1 -0.000000158 -0.000001197 -0.000000465 39 1 -0.000000521 -0.000001123 -0.000000734 40 1 -0.000000468 -0.000000481 -0.000000523 41 1 -0.000000136 0.000000181 -0.000000101 42 1 0.000000086 0.000001077 0.000000391 43 1 0.000000314 0.000001266 0.000000596 44 1 0.000000460 0.000000405 0.000000474 45 1 0.000000453 0.000000017 0.000000347 46 1 -0.000000608 0.000000465 -0.000000341 47 1 -0.000000579 0.000000794 -0.000000199 48 1 -0.000000401 0.000000873 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000544 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 0.000000071 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 57 DE= -1.85D-10 DEPred=-2.25D-10 R= 8.24D-01 Trust test= 8.24D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00285 0.00317 0.00411 0.00779 Eigenvalues --- 0.00955 0.01018 0.01365 0.01547 0.01645 Eigenvalues --- 0.01821 0.01916 0.02044 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02273 Eigenvalues --- 0.02296 0.02298 0.02305 0.02335 0.02475 Eigenvalues --- 0.02514 0.02544 0.03060 0.03284 0.04425 Eigenvalues --- 0.04752 0.04943 0.05187 0.05478 0.05532 Eigenvalues --- 0.05610 0.06014 0.06708 0.06858 0.07308 Eigenvalues --- 0.07458 0.08512 0.08566 0.09563 0.12767 Eigenvalues --- 0.15263 0.15666 0.15812 0.15990 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16015 Eigenvalues --- 0.16033 0.16083 0.16229 0.17364 0.17634 Eigenvalues --- 0.18891 0.19449 0.21231 0.22035 0.22200 Eigenvalues --- 0.22852 0.23102 0.23322 0.23434 0.23748 Eigenvalues --- 0.24157 0.24535 0.24810 0.24987 0.25006 Eigenvalues --- 0.25195 0.25739 0.25860 0.25970 0.26920 Eigenvalues --- 0.28210 0.29426 0.29578 0.30319 0.31385 Eigenvalues --- 0.32622 0.33168 0.34013 0.34591 0.34671 Eigenvalues --- 0.34727 0.34968 0.34990 0.35176 0.35514 Eigenvalues --- 0.35540 0.35573 0.35598 0.35607 0.35720 Eigenvalues --- 0.35810 0.35990 0.36067 0.36305 0.36402 Eigenvalues --- 0.38679 0.40574 0.40952 0.42733 0.42761 Eigenvalues --- 0.43332 0.43668 0.46074 0.46142 0.46667 Eigenvalues --- 0.47233 0.47289 0.47578 0.47764 0.48184 Eigenvalues --- 0.48460 0.48740 0.50018 0.51759 0.52381 Eigenvalues --- 0.52857 0.53176 0.54038 0.56094 0.60008 Eigenvalues --- 0.64737 0.66996 1.30932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.60104987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52118217D-03 Quartic linear search produced a step of 1.06368. Iteration 1 RMS(Cart)= 0.00011455 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 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55570 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00001 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.692392D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977321 7.926716 6.672234 2 9 0 -1.993604 10.817202 2.821802 3 9 0 2.363562 9.382215 -0.058452 4 8 0 1.085055 8.419854 4.465521 5 7 0 1.126336 11.195140 5.090721 6 7 0 2.138292 10.916635 5.943605 7 7 0 2.709260 12.614182 4.570786 8 7 0 -0.491429 7.381708 6.489781 9 7 0 3.767645 4.254476 11.992226 10 6 0 3.059479 11.790795 5.592865 11 6 0 1.488220 12.206454 4.283078 12 6 0 -0.102331 10.427937 5.114137 13 6 0 -0.055350 9.191531 4.177613 14 6 0 -1.350331 8.337781 4.372572 15 6 0 -1.365999 7.115800 3.443502 16 6 0 -1.476963 7.878991 5.802324 17 6 0 -2.193271 7.230003 8.033636 18 6 0 -0.873895 7.013898 7.765450 19 6 0 2.984702 4.722940 11.280256 20 6 0 0.121520 6.431380 8.682720 21 6 0 -0.114337 6.372726 10.060468 22 6 0 0.818003 5.811222 10.914698 23 6 0 2.013803 5.302937 10.398413 24 6 0 2.264674 5.363524 9.025127 25 6 0 1.323172 5.924198 8.178924 26 6 0 0.067498 9.650302 2.727963 27 6 0 1.176750 9.297992 1.963418 28 6 0 1.279865 9.738304 0.655713 29 6 0 0.315427 10.527892 0.056535 30 6 0 -0.796443 10.886730 0.807869 31 6 0 -0.896793 10.445696 2.113892 32 1 0 4.015465 11.841589 6.094937 33 1 0 0.838728 12.610007 3.519838 34 1 0 0.919213 7.979503 5.321648 35 1 0 -2.207788 8.971989 4.138976 36 1 0 -2.743479 7.004574 8.934342 37 1 0 -1.027502 6.783750 10.475269 38 1 0 0.628598 5.771783 11.980943 39 1 0 3.192288 4.969590 8.626505 40 1 0 1.512391 5.966055 7.113584 41 1 0 1.953144 8.682041 2.395810 42 1 0 0.435087 10.851205 -0.970242 43 1 0 -1.586135 11.502858 0.395077 44 1 0 -0.929153 11.081872 4.837986 45 1 0 -0.242621 10.104520 6.144830 46 1 0 -0.482355 6.499372 3.616656 47 1 0 -2.255627 6.510000 3.627337 48 1 0 -1.374811 7.425140 2.397070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914106 0.000000 3 F 8.714680 5.416636 0.000000 4 O 4.649265 4.234056 4.798651 0.000000 5 N 5.479396 3.876191 5.597446 2.845134 0.000000 6 N 5.969926 5.179585 6.199183 3.086739 1.352416 7 N 7.663265 5.329636 5.656409 4.499057 2.188530 8 N 2.551466 5.245304 7.418379 2.767793 4.372276 9 N 9.342496 12.663255 13.171332 9.010990 10.138051 10 C 7.248386 5.844683 6.182470 4.066017 2.084225 11 C 6.630632 4.023487 5.252755 3.812370 1.343877 12 C 4.116958 2.997206 5.824932 2.421360 1.448713 13 C 4.044850 2.870167 4.881776 1.406733 2.498918 14 C 2.846843 2.994364 5.875186 2.438540 3.848911 15 C 3.698467 3.805361 5.595529 2.958504 5.056291 16 C 1.734962 4.217051 7.166451 2.939985 4.275557 17 C 1.718592 6.330172 9.533029 4.989450 5.950029 18 C 2.540228 6.337076 8.792240 4.087020 5.351437 19 C 8.188025 11.552878 12.274402 7.982258 9.146214 20 C 3.985084 7.619681 9.494328 4.761008 6.050249 21 C 4.700180 8.699615 10.843871 6.077229 7.035149 22 C 6.072750 9.922698 11.642626 6.961908 7.937275 23 C 6.758694 10.191735 11.229820 6.765866 7.979801 24 C 6.291628 9.292835 9.933331 5.614505 7.126227 25 C 4.977392 7.977547 8.994146 4.480442 6.112165 26 C 5.272471 2.370360 3.620482 2.359773 3.015010 27 C 6.427259 3.618835 2.345969 2.653310 3.658106 28 C 7.589731 4.070818 1.345819 4.036199 4.670679 29 C 7.834270 3.614142 2.349607 4.947252 5.142550 30 C 6.921610 2.343918 3.605512 4.796241 4.704787 31 C 5.608238 1.357257 4.059555 3.682650 3.676443 32 H 8.034834 6.918938 6.829458 4.790675 3.126246 33 H 6.814180 3.423962 5.054495 4.302601 2.133599 34 H 4.124300 4.773497 5.744494 0.976916 3.230564 35 H 2.846432 2.277198 6.219640 3.354743 4.118811 36 H 2.454009 7.243037 10.611568 6.052359 6.878206 37 H 4.423940 8.705036 11.367085 6.576991 7.286476 38 H 6.769695 10.780633 12.688275 7.981366 8.782693 39 H 7.115324 9.735636 9.776836 5.801598 7.451670 40 H 4.918994 7.365122 7.989539 3.635380 5.619995 41 H 6.570221 4.507461 2.584973 2.259651 3.776483 42 H 8.865924 4.503254 2.590041 5.990113 6.109943 43 H 7.357098 2.554437 4.505876 5.762698 5.431507 44 H 4.185029 2.295235 6.140514 3.358884 2.074064 45 H 3.535473 3.823137 6.767173 2.724133 2.043194 46 H 4.195084 4.643202 5.469592 2.620229 5.177933 47 H 3.435015 4.389707 6.570507 3.938306 5.960679 48 H 4.593109 3.474102 4.882127 3.364355 5.265396 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439533 6.426955 0.000000 9 N 9.144669 11.228653 7.628643 0.000000 10 C 1.317482 1.358406 5.731793 9.912084 0.000000 11 C 2.200813 1.319075 5.662749 11.307551 2.087384 12 C 2.438695 3.602769 3.365012 10.019802 3.476148 13 C 3.302540 4.417261 2.968458 10.002898 4.296657 14 C 4.614014 5.899761 2.476764 10.046202 5.732263 15 C 5.742553 6.936189 3.180471 10.374109 6.786766 16 C 4.724121 6.439192 1.300447 8.885826 5.993779 17 C 6.059862 8.063221 2.302774 7.749627 7.372216 18 C 5.255830 7.376183 1.381628 6.857400 6.558224 19 C 8.219374 10.361687 6.488542 1.157307 9.072297 20 C 5.629177 7.863297 2.467349 5.383862 6.848513 21 C 6.532229 8.778673 3.729618 4.825812 7.706365 22 C 7.247080 9.492226 4.874518 3.504984 8.312726 23 C 7.167595 9.375457 5.086736 2.591423 8.141193 24 C 6.352071 8.521201 4.254075 3.506077 7.329526 25 C 5.530416 7.726306 2.875816 4.827493 6.642245 26 C 4.028913 4.377155 4.428340 11.341631 4.662759 27 C 4.403005 4.488215 5.190658 11.520710 4.788697 28 C 5.485177 5.063758 6.536618 12.836586 5.635177 29 C 6.175075 5.519194 7.206673 13.918845 6.306797 30 C 5.915179 5.425273 6.682988 13.780694 6.211413 31 C 4.909198 4.872605 5.357308 12.556658 5.437337 32 H 2.098147 2.150839 6.352837 9.612685 1.081002 33 H 3.229709 2.145553 6.158327 12.254583 3.146472 34 H 3.240328 5.024770 1.926605 8.153894 4.379525 35 H 5.091831 6.134281 3.316800 10.937745 6.148460 36 H 6.934004 8.957717 3.345121 7.701196 8.230899 37 H 6.902099 9.100564 4.065593 5.629549 8.100110 38 H 8.074536 10.298447 5.830881 3.486541 9.107427 39 H 6.608798 8.667293 4.894249 3.488624 7.466555 40 H 5.125315 7.217750 2.531502 5.640640 6.215598 41 H 4.196968 4.556749 4.942409 10.723196 4.594506 42 H 7.120848 6.243633 8.279359 14.921406 7.130543 43 H 6.708292 6.092783 7.438258 14.686588 6.977223 44 H 3.264800 3.956947 4.075689 10.947895 4.120874 45 H 2.523642 4.182060 2.755831 9.192241 3.748607 46 H 5.638679 6.963310 3.005569 9.656719 6.667019 47 H 6.640034 7.924723 3.473594 10.551709 7.745995 48 H 6.091826 6.952039 4.187186 11.338649 6.995354 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388730 1.551768 0.000000 14 C 4.799168 2.544833 1.563290 0.000000 15 C 5.896288 3.918945 2.562300 1.535140 0.000000 16 C 5.461443 2.976633 2.526546 1.506889 2.481696 17 C 7.237757 4.808564 4.825683 3.916773 4.665486 18 C 6.683498 4.390949 4.276058 3.673047 4.351067 19 C 10.353885 8.949736 8.925119 8.920519 9.277342 20 C 7.387570 5.362589 5.286369 4.937416 5.489130 21 C 8.365334 6.396176 6.523582 6.143393 6.775179 22 C 9.237238 7.470447 7.587987 7.340611 7.892436 23 C 9.237538 7.659453 7.622395 7.539126 7.942312 24 C 8.361556 6.822525 6.598071 6.600056 6.885260 25 C 7.394025 5.631043 5.346614 5.240354 5.574565 26 C 3.312212 2.515429 1.525467 2.537261 2.998435 27 C 3.733228 3.583274 2.536152 3.621073 3.663084 28 C 4.392375 4.718433 3.805988 4.763868 4.652944 29 C 4.696454 5.075810 4.348174 5.118546 5.093241 30 C 4.363305 4.385912 3.844229 4.417130 4.635824 31 C 3.673408 3.103700 2.557323 3.122601 3.616106 32 H 3.130963 4.462804 5.222113 6.635885 7.636972 33 H 1.080384 2.861610 3.594165 4.875557 5.920554 34 H 4.389705 2.661098 1.930699 2.485948 3.081495 35 H 4.913553 2.739284 2.163951 1.091797 2.153539 36 H 8.160949 5.769666 5.885175 4.952579 5.662079 37 H 8.606847 6.548113 6.811972 6.305723 7.047736 38 H 10.069810 8.328688 8.547187 8.269692 8.869763 39 H 8.610541 7.279065 6.940070 7.076442 7.228258 40 H 6.852367 5.149127 4.634807 4.618810 4.803805 41 H 4.024851 3.829155 2.732847 3.865107 3.816737 42 H 5.526587 6.122716 5.430973 6.168524 6.056261 43 H 5.006322 5.062278 4.689682 5.088594 5.346741 44 H 2.723289 1.089737 2.184723 2.814967 4.226719 45 H 3.298494 1.089316 2.176824 2.736656 4.182296 46 H 6.074378 4.221433 2.782935 2.168995 1.091234 47 H 6.848063 4.711421 3.512070 2.171571 1.091891 48 H 5.883446 4.244814 2.833981 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363591 0.000000 19 C 7.737884 6.605854 5.700098 0.000000 20 C 3.598250 2.533252 1.473622 4.226555 0.000000 21 C 4.717772 3.027365 2.501027 3.716681 1.399021 22 C 5.973182 4.402412 3.771831 2.452055 2.418969 23 C 6.320248 5.196655 4.265991 1.434116 2.792440 24 C 5.542011 4.933567 3.763129 2.452425 2.418816 25 C 4.160553 3.753879 2.487068 3.717789 1.398217 26 C 3.869703 6.254526 5.763083 10.292263 6.769306 27 C 4.877803 7.244389 6.563978 10.535808 7.381056 28 C 6.127378 8.531589 7.912612 11.871868 8.758445 29 C 6.575974 8.989092 8.555116 12.914890 9.551443 30 C 5.869769 8.217937 7.963213 12.726360 9.094288 31 C 4.530906 6.860387 6.611949 11.482080 7.765384 32 H 6.778980 7.973311 7.071284 8.867083 7.150509 33 H 5.740618 7.649303 7.230127 11.270985 8.083636 34 H 2.445980 4.195735 3.181163 7.097637 3.785473 35 H 2.120254 4.266510 4.331825 9.798686 5.703155 36 H 3.489727 1.079267 2.204935 6.597061 2.932589 37 H 4.820579 2.742213 2.723910 4.581781 2.158159 38 H 6.859230 5.066614 4.644428 2.672501 3.401539 39 H 6.184053 5.870708 4.631895 2.673260 3.401412 40 H 3.783513 4.021940 2.686497 4.590663 2.147845 41 H 4.900497 7.147465 6.293479 9.781204 6.924273 42 H 7.639218 10.054412 9.630715 13.933085 10.621340 43 H 6.510197 8.773454 8.659125 13.614219 9.865141 44 H 3.389468 5.162080 5.012136 9.861902 6.124783 45 H 2.567857 3.954171 3.546387 8.108613 4.479446 46 H 2.769430 4.792784 4.198873 8.596915 5.102381 47 H 2.685335 4.465173 4.391705 9.445729 5.586941 48 H 3.436884 5.699020 5.407360 10.257593 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409941 2.784316 2.406048 1.384501 0.000000 26 C 8.033754 9.073280 9.029035 7.928324 6.721127 27 C 8.705533 9.613099 9.370712 8.156676 7.073644 28 C 10.085650 10.994638 10.729928 9.495033 8.434927 29 C 10.841069 11.849019 11.710639 10.531187 9.390567 30 C 10.317562 11.424325 11.447915 10.363377 9.135204 31 C 8.963782 10.093218 10.176090 9.142676 7.883959 32 H 7.917649 8.355787 8.079636 7.322336 6.826929 33 H 9.088006 10.045290 10.103903 9.211572 8.163444 34 H 5.109440 5.999491 5.842574 4.729627 3.542808 35 H 6.797262 8.065747 8.394303 7.543104 6.170728 36 H 2.929125 4.246181 5.260304 5.270947 4.274987 37 H 1.083915 2.131853 3.383526 3.867607 3.396719 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867662 3.403146 2.153974 1.083767 2.145973 40 H 3.390539 3.867120 3.388398 2.140788 1.082823 41 H 8.267672 9.060993 8.686983 7.420071 6.437932 42 H 11.917853 12.915102 12.748409 11.548569 10.429350 43 H 11.041025 12.199878 12.307124 11.269336 10.008686 44 H 7.079145 8.231569 8.542565 7.773815 6.544955 45 H 5.410634 6.504534 6.799971 6.087667 4.905542 46 H 6.455555 7.444857 7.324922 6.171538 4.940146 47 H 6.781529 7.939844 8.095215 7.133279 5.819614 48 H 7.837349 8.942211 8.944715 7.837554 6.554523 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632468 5.621178 6.441466 7.202665 7.212441 33 H 3.159386 3.675071 4.079767 4.074741 3.605308 34 H 3.200654 3.616966 4.999440 5.880498 5.636457 35 H 2.761882 4.036636 4.988395 5.045173 4.093213 36 H 7.308940 8.319960 9.601889 10.029263 9.214208 37 H 8.332881 9.145040 10.510805 11.152223 10.504592 38 H 10.048650 10.634163 12.017415 12.841734 12.370570 39 H 8.152679 8.197206 9.483223 10.612042 10.585537 40 H 5.907204 6.143181 7.482515 8.487934 8.325010 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905639 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916945 4.971735 4.037020 45 H 3.460848 4.488799 5.708108 6.128458 5.422336 46 H 3.319710 3.649397 4.728983 5.435061 5.218893 47 H 4.008401 4.724694 5.634909 5.958556 5.406882 48 H 2.672282 3.194698 3.928149 4.238169 3.852619 31 32 33 34 35 31 C 0.000000 32 H 6.475146 0.000000 33 H 3.110139 4.160920 0.000000 34 H 4.435052 5.010035 4.969362 0.000000 35 H 2.826921 7.126659 4.785371 3.487389 0.000000 36 H 7.859396 8.783066 8.577292 5.236158 5.210875 37 H 9.129050 8.378577 9.263159 5.637317 6.806620 38 H 11.024108 9.108154 10.880982 7.021730 8.932124 39 H 9.440468 7.369587 9.486478 5.014830 8.081951 40 H 7.132200 6.467219 7.583597 2.759868 5.632377 41 H 3.363346 5.283886 4.234888 3.181682 4.520625 42 H 3.383818 7.982276 4.839125 6.933176 6.051475 43 H 2.132396 7.998817 4.107295 6.554533 4.561637 44 H 2.797581 5.158134 2.682931 3.643498 2.564202 45 H 4.097902 4.599043 3.786472 2.557965 3.027864 46 H 4.243057 7.410232 6.252559 2.657477 3.060028 47 H 4.430197 8.593106 6.840810 3.887125 2.515045 48 H 3.071229 7.888873 5.748323 3.758061 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.316851 0.000000 38 H 4.708763 2.456379 0.000000 39 H 6.282455 4.951336 4.297473 0.000000 40 H 4.744061 4.291924 4.950759 2.470612 0.000000 41 H 8.223415 8.818470 10.104394 7.357943 5.461523 42 H 11.090565 12.234504 13.912986 11.588490 9.506499 43 H 9.720754 11.144161 13.114212 11.544407 9.240963 44 H 6.057744 7.089604 9.035788 8.288495 6.108279 45 H 4.862646 5.513280 7.320645 6.657688 4.598418 46 H 5.800491 6.886119 8.469055 6.398579 4.061028 47 H 5.352280 6.962572 8.868283 7.552769 5.162147 48 H 6.692238 8.111061 9.929645 8.105182 5.719298 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970752 4.510909 0.000000 45 H 4.571650 7.186173 6.067952 1.770419 0.000000 46 H 3.490869 6.389036 6.052419 4.763464 4.409788 47 H 4.893687 6.871953 5.985345 4.911946 4.828099 48 H 3.557399 5.133463 4.547573 4.419092 4.744116 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300814 0.0724461 0.0654709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711470883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000064 0.000057 -0.000056 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3110 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1506. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000421 0.000000116 -0.000000043 2 9 0.000000201 0.000001011 0.000000657 3 9 -0.000000313 0.000000565 0.000000191 4 8 -0.000000207 -0.000000050 -0.000000056 5 7 0.000000883 -0.000000804 0.000000487 6 7 0.000000135 -0.000000557 -0.000000033 7 7 0.000000960 -0.000000630 0.000000587 8 7 -0.000000070 0.000000166 -0.000000271 9 7 -0.000000444 -0.000001839 -0.000000887 10 6 0.000000766 -0.000000084 0.000000257 11 6 0.000000403 0.000000405 0.000000794 12 6 0.000000584 0.000000806 0.000000345 13 6 -0.000000037 -0.000000340 0.000000217 14 6 -0.000000015 0.000000747 -0.000000287 15 6 -0.000000652 0.000000398 -0.000000285 16 6 -0.000000077 0.000000017 0.000000158 17 6 0.000000257 0.000000258 0.000000078 18 6 -0.000000283 -0.000000219 -0.000000166 19 6 -0.000000472 -0.000001504 -0.000000775 20 6 -0.000000162 -0.000000462 -0.000000570 21 6 -0.000000261 -0.000001010 -0.000000344 22 6 -0.000000450 -0.000000903 -0.000000433 23 6 -0.000000103 -0.000001298 -0.000000751 24 6 -0.000000350 -0.000001107 -0.000000510 25 6 -0.000000560 -0.000000167 -0.000000439 26 6 0.000000295 0.000000517 0.000000296 27 6 -0.000000165 0.000000460 0.000000258 28 6 0.000000229 0.000000655 -0.000000299 29 6 0.000000073 0.000000841 0.000000555 30 6 0.000000077 0.000001011 0.000000555 31 6 0.000000254 0.000000768 0.000000082 32 1 0.000000687 -0.000000921 0.000000432 33 1 0.000000693 0.000000199 0.000000667 34 1 0.000000020 0.000000086 -0.000000074 35 1 0.000000247 0.000001015 0.000000421 36 1 -0.000000190 0.000000134 -0.000000120 37 1 -0.000000040 -0.000000585 -0.000000254 38 1 -0.000000147 -0.000001176 -0.000000481 39 1 -0.000000562 -0.000001093 -0.000000760 40 1 -0.000000436 -0.000000577 -0.000000487 41 1 -0.000000066 0.000000162 -0.000000015 42 1 0.000000140 0.000001084 0.000000371 43 1 0.000000373 0.000001238 0.000000628 44 1 0.000000431 0.000000314 0.000000496 45 1 0.000000305 0.000000007 0.000000314 46 1 -0.000000535 0.000000576 -0.000000378 47 1 -0.000000524 0.000000845 -0.000000085 48 1 -0.000000469 0.000000925 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000101 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 58 DE= 1.51D-10 DEPred=-1.69D-10 R=-8.92D-01 Trust test=-8.92D-01 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00291 0.00355 0.00413 0.00777 Eigenvalues --- 0.00972 0.01002 0.01314 0.01528 0.01647 Eigenvalues --- 0.01822 0.01916 0.02027 0.02124 0.02129 Eigenvalues --- 0.02177 0.02188 0.02221 0.02225 0.02232 Eigenvalues --- 0.02237 0.02244 0.02259 0.02264 0.02273 Eigenvalues --- 0.02291 0.02298 0.02304 0.02336 0.02473 Eigenvalues --- 0.02515 0.02551 0.03063 0.03296 0.04374 Eigenvalues --- 0.04763 0.04942 0.05200 0.05479 0.05537 Eigenvalues --- 0.05616 0.05997 0.06709 0.06869 0.07246 Eigenvalues --- 0.07384 0.08514 0.08576 0.09570 0.12724 Eigenvalues --- 0.15414 0.15464 0.15812 0.15979 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16027 0.16058 0.16277 0.17374 0.17791 Eigenvalues --- 0.18906 0.19414 0.21167 0.22016 0.22054 Eigenvalues --- 0.22724 0.23070 0.23308 0.23435 0.23737 Eigenvalues --- 0.24137 0.24527 0.24819 0.24979 0.25005 Eigenvalues --- 0.25221 0.25747 0.25837 0.25923 0.26656 Eigenvalues --- 0.28260 0.29491 0.29686 0.30381 0.31487 Eigenvalues --- 0.32719 0.33320 0.34027 0.34602 0.34686 Eigenvalues --- 0.34721 0.34968 0.35042 0.35188 0.35520 Eigenvalues --- 0.35546 0.35572 0.35597 0.35609 0.35713 Eigenvalues --- 0.35809 0.36013 0.36069 0.36304 0.36467 Eigenvalues --- 0.38590 0.40557 0.41036 0.42665 0.42766 Eigenvalues --- 0.43355 0.43633 0.45939 0.46136 0.46659 Eigenvalues --- 0.47227 0.47285 0.47609 0.47730 0.48263 Eigenvalues --- 0.48523 0.48750 0.50221 0.51621 0.52394 Eigenvalues --- 0.52899 0.53173 0.54034 0.56120 0.59970 Eigenvalues --- 0.64793 0.67119 1.30835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.07741374D-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: 0.10801 0.89199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010389 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 3.27860 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 -0.00000 0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 0.00000 0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D105 -0.01221 0.00000 0.00000 -0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000605 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.845283D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926584 6.672193 2 9 0 -1.993573 10.817248 2.821834 3 9 0 2.363533 9.382176 -0.058467 4 8 0 1.085029 8.419789 4.465496 5 7 0 1.126397 11.195084 5.090716 6 7 0 2.138381 10.916529 5.943547 7 7 0 2.709317 12.614133 4.570786 8 7 0 -0.491440 7.381730 6.489787 9 7 0 3.767688 4.254640 11.992277 10 6 0 3.059565 11.790694 5.592813 11 6 0 1.488260 12.206434 4.283107 12 6 0 -0.102285 10.427907 5.114148 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350361 8.337802 4.372577 15 6 0 -1.366104 7.115848 3.443471 16 6 0 -1.476985 7.878973 5.802319 17 6 0 -2.193310 7.229884 8.033597 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984735 4.723070 11.280296 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114409 6.372617 10.060453 22 6 0 0.817944 5.811155 10.914695 23 6 0 2.013824 5.303025 10.398439 24 6 0 2.264758 5.363724 9.025171 25 6 0 1.323242 5.924358 8.178955 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176733 9.297961 1.963410 28 6 0 1.279850 9.738285 0.655708 29 6 0 0.315429 10.527905 0.056547 30 6 0 -0.796427 10.886765 0.807893 31 6 0 -0.896778 10.445719 2.113911 32 1 0 4.015571 11.841452 6.094851 33 1 0 0.838743 12.610031 3.519912 34 1 0 0.919198 7.979470 5.321641 35 1 0 -2.207797 8.972052 4.139021 36 1 0 -2.743528 7.004406 8.934284 37 1 0 -1.027637 6.783520 10.475235 38 1 0 0.628488 5.771628 11.980927 39 1 0 3.192432 4.969910 8.626570 40 1 0 1.512513 5.966298 7.113627 41 1 0 1.953114 8.681985 2.395790 42 1 0 0.435090 10.851227 -0.970228 43 1 0 -1.586104 11.502919 0.395113 44 1 0 -0.929097 11.081864 4.838016 45 1 0 -0.242569 10.104484 6.144841 46 1 0 -0.482467 6.499394 3.616566 47 1 0 -2.255739 6.510065 3.627331 48 1 0 -1.374958 7.425219 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479512 3.876183 5.597430 2.845149 0.000000 6 N 5.970058 5.179575 6.199122 3.086729 1.352415 7 N 7.663382 5.329616 5.656421 4.499102 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372238 9 N 9.342498 12.663214 13.171322 9.010969 10.137936 10 C 7.248516 5.844667 6.182426 4.066034 2.084225 11 C 6.630739 4.023471 5.252790 3.812419 1.343877 12 C 4.117066 2.997209 5.824926 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698393 3.805328 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330209 9.533031 4.989462 5.950110 18 C 2.540229 6.337081 8.792239 4.087017 5.351448 19 C 8.188028 11.552841 12.274392 7.982237 9.146108 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699632 10.843901 6.077261 7.035202 22 C 6.072748 9.922701 11.642651 6.961930 7.937290 23 C 6.758696 10.191704 11.229811 6.765848 7.979713 24 C 6.291634 9.292777 9.933287 5.614440 7.126048 25 C 4.977399 7.977493 8.994100 4.480369 6.111999 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608283 1.357258 4.059555 3.682649 3.676432 32 H 8.034969 6.918920 6.829392 4.790683 3.126245 33 H 6.814269 3.423944 5.054585 4.302663 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277196 6.219660 3.354741 4.118791 36 H 2.454006 7.243082 10.611571 6.052373 6.878307 37 H 4.423932 8.705087 11.367142 6.577058 7.286618 38 H 6.769690 10.780653 12.688320 7.981409 8.782756 39 H 7.115332 9.735552 9.776760 5.801495 7.451413 40 H 4.919007 7.365043 7.989455 3.635239 5.619739 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505877 5.762696 5.431492 44 H 4.185142 2.295238 6.140513 3.358886 2.074061 45 H 3.535602 3.823143 6.767165 2.724135 2.043197 46 H 4.195029 4.643158 5.469554 2.620237 5.177940 47 H 3.434889 4.389690 6.570525 3.938312 5.960682 48 H 4.593032 3.474045 4.882168 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426932 0.000000 9 N 9.144536 11.228527 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911947 0.000000 11 C 2.200812 1.319075 5.662722 11.307437 2.087384 12 C 2.438696 3.602767 3.364970 10.019710 3.476148 13 C 3.302528 4.417279 2.968437 10.002864 4.296659 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936212 3.180530 10.374219 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059967 8.063309 2.302774 7.749628 7.372321 18 C 5.255855 7.376203 1.381629 6.857402 6.558252 19 C 8.219254 10.361576 6.488547 1.157307 9.072175 20 C 5.629150 7.863275 2.467351 5.383864 6.848493 21 C 6.532312 8.778746 3.729626 4.825811 7.706456 22 C 7.247117 9.492259 4.874526 3.504984 8.312772 23 C 7.167496 9.375370 5.086740 2.591423 8.141097 24 C 6.351851 8.521010 4.254074 3.506078 7.329307 25 C 5.530214 7.726136 2.875812 4.827494 6.642051 26 C 4.028881 4.377163 4.428327 11.341602 4.662740 27 C 4.402956 4.488232 5.190649 11.520691 4.788668 28 C 5.485123 5.063765 6.536612 12.836569 5.635137 29 C 6.175027 5.519185 7.206666 13.918822 6.306755 30 C 5.915144 5.425256 6.682979 13.780663 6.211378 31 C 4.909172 4.872595 5.357296 12.556625 5.437313 32 H 2.098146 2.150840 6.352813 9.612533 1.081002 33 H 3.229708 2.145554 6.158301 12.254479 3.146472 34 H 3.240291 5.024780 1.926592 8.153873 4.379513 35 H 5.091814 6.134263 3.316792 10.937735 6.148444 36 H 6.934136 8.957827 3.345121 7.701200 8.231031 37 H 6.902291 9.100736 4.065606 5.629547 8.100312 38 H 8.074635 10.298540 5.830891 3.486540 9.107540 39 H 6.608472 8.667002 4.894244 3.488627 7.466219 40 H 5.124996 7.217485 2.531492 5.640639 6.215290 41 H 4.196915 4.556779 4.942401 10.723182 4.594481 42 H 7.120797 6.243619 8.279354 14.921384 7.130496 43 H 6.708261 6.092757 7.438249 14.686554 6.977187 44 H 3.264806 3.956933 4.075645 10.947796 4.120872 45 H 2.523659 4.182059 2.755779 9.192136 3.748617 46 H 5.638685 6.963337 3.005661 9.656877 6.667038 47 H 6.640035 7.924742 3.473645 10.551822 7.746006 48 H 6.091834 6.952069 4.187243 11.338773 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237830 4.808630 4.825707 3.916773 4.665461 18 C 6.683509 4.390951 4.276058 3.673053 4.351097 19 C 10.353783 8.949650 8.925087 8.920533 9.277446 20 C 7.387542 5.362553 5.286355 4.937425 5.489191 21 C 8.365386 6.396206 6.523607 6.143407 6.775218 22 C 9.237255 7.470446 7.587998 7.340626 7.892495 23 C 9.237455 7.659378 7.622367 7.539139 7.942406 24 C 8.361387 6.822386 6.598005 6.600064 6.885381 25 C 7.393872 5.630908 5.346544 5.240360 5.574678 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583270 2.536151 3.621077 3.663089 28 C 4.392405 4.718428 3.805988 4.763873 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635798 31 C 3.673410 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861605 3.594200 4.875567 5.920578 34 H 4.389716 2.661076 1.930696 2.485965 3.081553 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161040 5.769745 5.885204 4.952577 5.662043 37 H 8.606984 6.548212 6.812033 6.305741 7.047744 38 H 10.069874 8.328723 8.547218 8.269708 8.869807 39 H 8.610293 7.278874 6.939972 7.076447 7.228403 40 H 6.852134 5.148927 4.634692 4.618813 4.803951 41 H 4.024897 3.829149 2.732846 3.865113 3.816757 42 H 5.526598 6.122712 5.430972 6.168526 6.056245 43 H 5.006311 5.062278 4.689683 5.088592 5.346708 44 H 2.723270 1.089737 2.184722 2.814955 4.226702 45 H 3.298486 1.089316 2.176824 2.736656 4.182305 46 H 6.074401 4.221434 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563977 10.535790 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217960 7.963216 12.726333 9.094279 31 C 4.530914 6.860413 6.611952 11.482050 7.765374 32 H 6.779011 7.973424 7.071318 8.866951 7.150494 33 H 5.740635 7.649358 7.230130 11.270891 8.083604 34 H 2.445985 4.195747 3.181162 7.097616 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673262 3.401412 40 H 3.783511 4.021955 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773481 8.659130 13.614189 9.865133 44 H 3.389480 5.162143 5.012133 9.861811 6.124743 45 H 2.567880 3.954253 3.546389 8.108515 4.479402 46 H 2.769445 4.792782 4.198934 8.597067 5.102483 47 H 2.685320 4.465111 4.391718 9.445835 5.586992 48 H 3.436883 5.698993 5.407389 10.257709 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029013 7.928267 6.721069 27 C 8.705561 9.613119 9.370697 8.156623 7.073590 28 C 10.085678 10.994659 10.729914 9.494985 8.434878 29 C 10.841094 11.849035 11.710622 10.531138 9.390519 30 C 10.317584 11.424336 11.447893 10.363324 9.135154 31 C 8.963804 10.093228 10.176066 9.142620 7.883905 32 H 7.917757 8.355847 8.079535 7.322095 6.826721 33 H 9.088041 10.045295 10.103825 9.211425 8.163311 34 H 5.109467 5.999508 5.842555 4.729566 3.542736 35 H 6.797256 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061017 8.686971 7.420019 6.437876 42 H 11.917878 12.915119 12.748394 11.548523 10.429305 43 H 11.041045 12.199887 12.307100 11.269284 10.008639 44 H 7.079164 8.231558 8.542486 7.773680 6.544828 45 H 5.410663 6.504527 6.799884 6.087512 4.905389 46 H 6.455634 7.444959 7.325064 6.171709 4.940308 47 H 6.781537 7.939879 8.095309 7.133419 5.819746 48 H 7.837392 8.942276 8.944819 7.837684 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441410 7.202609 7.212397 33 H 3.159439 3.675152 4.079848 4.074801 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308963 8.319972 9.601900 10.029281 9.214236 37 H 8.332939 9.145099 10.510863 11.152278 10.504645 38 H 10.048683 10.634202 12.017455 12.841769 12.370598 39 H 8.152590 8.197120 9.483143 10.611963 10.585456 40 H 5.907107 6.143083 7.482429 8.487854 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728939 5.435005 5.218836 47 H 4.008404 4.724707 5.634921 5.958560 5.406877 48 H 2.672289 3.194735 3.928174 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010018 4.969385 0.000000 35 H 2.826930 7.126643 4.785352 3.487393 0.000000 36 H 7.859428 8.783212 8.577361 5.236172 5.210872 37 H 9.129105 8.378805 9.263267 5.637374 6.806619 38 H 11.024136 9.108292 10.881027 7.021764 8.932118 39 H 9.440384 7.369209 9.486266 5.014738 8.081937 40 H 7.132115 6.466888 7.583399 2.759728 5.632367 41 H 3.363346 5.283845 4.234975 3.181685 4.520639 42 H 3.383818 7.982214 4.839182 6.933179 6.051494 43 H 2.132395 7.998774 4.107304 6.554534 4.561649 44 H 2.797583 5.158135 2.682900 3.643478 2.564171 45 H 4.097905 4.599055 3.786456 2.557938 3.027844 46 H 4.243007 7.410251 6.252585 2.657550 3.060027 47 H 4.430190 8.593117 6.840828 3.887166 2.515056 48 H 3.071196 7.888894 5.748353 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818530 10.104438 7.357855 5.461417 42 H 11.090581 12.234559 13.913021 11.588414 9.506424 43 H 9.720787 11.144213 13.114237 11.544328 9.240890 44 H 6.057824 7.089690 9.035810 8.288312 6.108100 45 H 4.862744 5.513388 7.320676 6.657482 4.598201 46 H 5.800479 6.886165 8.469144 6.398776 4.061228 47 H 5.352201 6.962528 8.868294 7.552949 5.162332 48 H 6.692197 8.111072 9.929697 8.105339 5.719445 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388978 6.052359 4.763449 4.409807 47 H 4.893708 6.871957 5.985335 4.911932 4.828101 48 H 3.557461 5.133455 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712287841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000065 -0.000052 0.000051 Rot= 1.000000 0.000002 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000000455 0.000000103 2 9 0.000000343 0.000000905 0.000000497 3 9 -0.000000205 0.000000543 0.000000054 4 8 -0.000000093 0.000000014 -0.000000046 5 7 0.000000644 -0.000000100 0.000000341 6 7 0.000000434 -0.000000384 0.000000309 7 7 0.000000746 -0.000000360 0.000000499 8 7 -0.000000111 -0.000000121 -0.000000116 9 7 -0.000000544 -0.000001776 -0.000000977 10 6 0.000000604 -0.000000663 0.000000401 11 6 0.000000774 0.000000039 0.000000688 12 6 0.000000353 0.000000084 0.000000402 13 6 0.000000132 0.000000337 0.000000128 14 6 -0.000000137 0.000000387 0.000000141 15 6 -0.000000332 0.000000760 -0.000000114 16 6 -0.000000238 0.000000453 -0.000000013 17 6 -0.000000237 0.000000116 -0.000000053 18 6 -0.000000147 -0.000000096 -0.000000335 19 6 -0.000000367 -0.000001557 -0.000000739 20 6 -0.000000242 -0.000000531 -0.000000215 21 6 -0.000000206 -0.000000671 -0.000000397 22 6 -0.000000171 -0.000001067 -0.000000517 23 6 -0.000000414 -0.000001160 -0.000000653 24 6 -0.000000428 -0.000000986 -0.000000632 25 6 -0.000000305 -0.000000696 -0.000000513 26 6 0.000000002 0.000000535 0.000000245 27 6 0.000000014 0.000000408 0.000000029 28 6 0.000000061 0.000000581 0.000000144 29 6 0.000000034 0.000000965 0.000000344 30 6 0.000000255 0.000001014 0.000000435 31 6 0.000000129 0.000000854 0.000000443 32 1 0.000000715 -0.000000835 0.000000337 33 1 0.000000699 0.000000216 0.000000623 34 1 -0.000000148 -0.000000080 -0.000000140 35 1 -0.000000002 0.000000735 0.000000201 36 1 -0.000000087 0.000000025 -0.000000085 37 1 -0.000000061 -0.000000566 -0.000000217 38 1 -0.000000175 -0.000001161 -0.000000465 39 1 -0.000000545 -0.000001134 -0.000000768 40 1 -0.000000438 -0.000000519 -0.000000518 41 1 -0.000000138 0.000000197 -0.000000064 42 1 0.000000097 0.000001073 0.000000398 43 1 0.000000319 0.000001244 0.000000614 44 1 0.000000461 0.000000384 0.000000490 45 1 0.000000378 -0.000000009 0.000000332 46 1 -0.000000532 0.000000464 -0.000000314 47 1 -0.000000539 0.000000822 -0.000000192 48 1 -0.000000401 0.000000863 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000027 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 59 DE= -2.01D-10 DEPred=-1.85D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00288 0.00352 0.00414 0.00734 Eigenvalues --- 0.00927 0.00997 0.01365 0.01540 0.01646 Eigenvalues --- 0.01822 0.01916 0.02051 0.02124 0.02128 Eigenvalues --- 0.02177 0.02188 0.02221 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02273 Eigenvalues --- 0.02293 0.02298 0.02306 0.02337 0.02469 Eigenvalues --- 0.02515 0.02551 0.03064 0.03298 0.04392 Eigenvalues --- 0.04763 0.04947 0.05208 0.05475 0.05529 Eigenvalues --- 0.05614 0.05988 0.06705 0.06856 0.07293 Eigenvalues --- 0.07327 0.08509 0.08605 0.09549 0.12728 Eigenvalues --- 0.15339 0.15565 0.15787 0.15969 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16026 0.16054 0.16258 0.17338 0.17735 Eigenvalues --- 0.18908 0.19410 0.21137 0.22030 0.22116 Eigenvalues --- 0.22751 0.23069 0.23297 0.23431 0.23740 Eigenvalues --- 0.24116 0.24519 0.24800 0.24988 0.25004 Eigenvalues --- 0.25206 0.25721 0.25824 0.25908 0.26761 Eigenvalues --- 0.28280 0.29442 0.29617 0.30302 0.31369 Eigenvalues --- 0.32683 0.33331 0.34068 0.34599 0.34682 Eigenvalues --- 0.34741 0.34967 0.34989 0.35191 0.35516 Eigenvalues --- 0.35541 0.35571 0.35598 0.35608 0.35705 Eigenvalues --- 0.35809 0.35998 0.36063 0.36322 0.36450 Eigenvalues --- 0.38556 0.40561 0.40931 0.42725 0.42780 Eigenvalues --- 0.43240 0.43648 0.46059 0.46126 0.46483 Eigenvalues --- 0.47226 0.47291 0.47582 0.47747 0.48211 Eigenvalues --- 0.48463 0.48739 0.50027 0.51629 0.52332 Eigenvalues --- 0.52877 0.53147 0.54026 0.56128 0.59974 Eigenvalues --- 0.64595 0.67096 1.30889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.88291196D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.91227 0.08773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.382858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926595 6.672197 2 9 0 -1.993577 10.817243 2.821830 3 9 0 2.363539 9.382183 -0.058463 4 8 0 1.085030 8.419793 4.465498 5 7 0 1.126391 11.195086 5.090717 6 7 0 2.138371 10.916535 5.943555 7 7 0 2.709313 12.614133 4.570788 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767688 4.254632 11.992272 10 6 0 3.059557 11.790698 5.592820 11 6 0 1.488257 12.206433 4.283106 12 6 0 -0.102290 10.427908 5.114147 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350360 8.337799 4.372576 15 6 0 -1.366097 7.115843 3.443472 16 6 0 -1.476985 7.878973 5.802319 17 6 0 -2.193307 7.229895 8.033600 18 6 0 -0.873914 7.013866 7.765438 19 6 0 2.984735 4.723063 11.280292 20 6 0 0.121513 6.431385 8.682719 21 6 0 -0.114401 6.372629 10.060453 22 6 0 0.817952 5.811165 10.914695 23 6 0 2.013823 5.303020 10.398436 24 6 0 2.264751 5.363706 9.025166 25 6 0 1.323235 5.924342 8.178951 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297965 1.963411 28 6 0 1.279853 9.738289 0.655710 29 6 0 0.315431 10.527906 0.056547 30 6 0 -0.796427 10.886763 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015561 11.841459 6.094863 33 1 0 0.838744 12.610026 3.519906 34 1 0 0.919197 7.979471 5.321642 35 1 0 -2.207798 8.972046 4.139017 36 1 0 -2.743523 7.004422 8.934289 37 1 0 -1.027623 6.783544 10.475237 38 1 0 0.628501 5.771648 11.980928 39 1 0 3.192419 4.969881 8.626563 40 1 0 1.512501 5.966273 7.113622 41 1 0 1.953118 8.681991 2.395793 42 1 0 0.435093 10.851228 -0.970228 43 1 0 -1.586105 11.502915 0.395109 44 1 0 -0.929103 11.081864 4.838013 45 1 0 -0.242575 10.104486 6.144840 46 1 0 -0.482459 6.499391 3.616571 47 1 0 -2.255731 6.510059 3.627330 48 1 0 -1.374949 7.425213 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479501 3.876185 5.597429 2.845147 0.000000 6 N 5.970044 5.179577 6.199126 3.086730 1.352415 7 N 7.663371 5.329620 5.656415 4.499097 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372241 9 N 9.342498 12.663216 13.171319 9.010969 10.137940 10 C 7.248502 5.844670 6.182426 4.066032 2.084225 11 C 6.630728 4.023474 5.252783 3.812414 1.343877 12 C 4.117055 2.997209 5.824926 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698401 3.805329 5.595537 2.958521 5.056297 16 C 1.734963 4.217062 7.166452 2.939982 4.275576 17 C 1.718592 6.330206 9.533031 4.989460 5.950101 18 C 2.540229 6.337080 8.792239 4.087016 5.351445 19 C 8.188027 11.552843 12.274390 7.982237 9.146112 20 C 3.985085 7.619670 9.494322 4.760996 6.050215 21 C 4.700176 8.699630 10.843896 6.077256 7.035193 22 C 6.072748 9.922699 11.642646 6.961926 7.937283 23 C 6.758696 10.191706 11.229809 6.765847 7.979716 24 C 6.291633 9.292782 9.933289 5.614444 7.126061 25 C 4.977398 7.977497 8.994103 4.480374 6.112011 26 C 5.272501 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704773 31 C 5.608279 1.357258 4.059555 3.682649 3.676433 32 H 8.034954 6.918923 6.829395 4.790682 3.126245 33 H 6.814261 3.423948 5.054572 4.302656 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052371 6.878296 37 H 4.423932 8.705081 11.367135 6.577049 7.286600 38 H 6.769690 10.780649 12.688312 7.981402 8.782744 39 H 7.115332 9.735559 9.776765 5.801504 7.451433 40 H 4.919006 7.365050 7.989463 3.635251 5.619761 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431494 44 H 4.185132 2.295239 6.140512 3.358886 2.074062 45 H 3.535589 3.823143 6.767165 2.724135 2.043197 46 H 4.195035 4.643160 5.469558 2.620237 5.177939 47 H 3.434901 4.389691 6.570527 3.938311 5.960682 48 H 4.593039 3.474048 4.882168 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144540 11.228528 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911949 0.000000 11 C 2.200812 1.319075 5.662724 11.307440 2.087384 12 C 2.438696 3.602768 3.364973 10.019714 3.476148 13 C 3.302529 4.417277 2.968439 10.002865 4.296658 14 C 4.614011 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936210 3.180525 10.374211 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059954 8.063299 2.302774 7.749628 7.372308 18 C 5.255849 7.376199 1.381629 6.857402 6.558246 19 C 8.219257 10.361577 6.488546 1.157307 9.072177 20 C 5.629148 7.863273 2.467350 5.383864 6.848490 21 C 6.532298 8.778734 3.729625 4.825811 7.706441 22 C 7.247106 9.492248 4.874525 3.504984 8.312759 23 C 7.167499 9.375370 5.086739 2.591423 8.141098 24 C 6.351866 8.521022 4.254074 3.506078 7.329321 25 C 5.530229 7.726148 2.875812 4.827494 6.642065 26 C 4.028884 4.377162 4.428328 11.341602 4.662742 27 C 4.402960 4.488227 5.190650 11.520690 4.788669 28 C 5.485127 5.063760 6.536613 12.836567 5.635139 29 C 6.175031 5.519184 7.206667 13.918821 6.306758 30 C 5.915147 5.425257 6.682980 13.780663 6.211381 31 C 4.909175 4.872596 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352814 9.612535 1.081002 33 H 3.229708 2.145554 6.158303 12.254482 3.146472 34 H 3.240294 5.024777 1.926592 8.153873 4.379513 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934120 8.957814 3.345121 7.701200 8.231015 37 H 6.902267 9.100714 4.065605 5.629547 8.100286 38 H 8.074618 10.298523 5.830890 3.486540 9.107520 39 H 6.608498 8.667023 4.894245 3.488626 7.466244 40 H 5.125024 7.217507 2.531493 5.640639 6.215316 41 H 4.196918 4.556772 4.942401 10.723180 4.594480 42 H 7.120801 6.243618 8.279354 14.921383 7.130499 43 H 6.708264 6.092759 7.438250 14.686555 6.977191 44 H 3.264805 3.956935 4.075649 10.947801 4.120872 45 H 2.523657 4.182059 2.755784 9.192141 3.748615 46 H 5.638685 6.963333 3.005654 9.656867 6.667036 47 H 6.640035 7.924740 3.473640 10.551815 7.746005 48 H 6.091835 6.952067 4.187238 11.338765 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506891 2.481697 17 C 7.237822 4.808622 4.825704 3.916773 4.665465 18 C 6.683506 4.390949 4.276057 3.673052 4.351096 19 C 10.353786 8.949654 8.925088 8.920532 9.277439 20 C 7.387541 5.362554 5.286355 4.937424 5.489187 21 C 8.365377 6.396200 6.523602 6.143405 6.775216 22 C 9.237247 7.470443 7.587995 7.340624 7.892491 23 C 9.237456 7.659382 7.622368 7.539138 7.942400 24 C 8.361399 6.822396 6.598010 6.600064 6.885372 25 C 7.393883 5.630919 5.346550 5.240360 5.574670 26 C 3.312232 2.515428 1.525467 2.537262 2.998428 27 C 3.733258 3.583269 2.536151 3.621078 3.663091 28 C 4.392399 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093228 30 C 4.363305 4.385911 3.844229 4.417130 4.635800 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389714 2.661078 1.930696 2.485963 3.081549 35 H 4.913537 2.739265 2.163947 1.091797 2.153540 36 H 8.161029 5.769736 5.885200 4.952578 5.662048 37 H 8.606967 6.548199 6.812025 6.305738 7.047745 38 H 10.069862 8.328715 8.547213 8.269706 8.869805 39 H 8.610312 7.278890 6.939980 7.076448 7.228392 40 H 6.852154 5.148945 4.634702 4.618813 4.803940 41 H 4.024889 3.829149 2.732846 3.865114 3.816758 42 H 5.526595 6.122712 5.430972 6.168527 6.056247 43 H 5.006312 5.062279 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244397 6.563977 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779007 7.973410 7.071311 8.866952 7.150490 33 H 5.740633 7.649352 7.230128 11.270894 8.083604 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773479 8.659130 13.614189 9.865133 44 H 3.389479 5.162136 5.012132 9.861816 6.124745 45 H 2.567878 3.954244 3.546387 8.108520 4.479404 46 H 2.769445 4.792785 4.198931 8.597057 5.102477 47 H 2.685321 4.465118 4.391717 9.445828 5.586989 48 H 3.436884 5.698997 5.407388 10.257702 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029013 7.928271 6.721073 27 C 8.705556 9.613114 9.370696 8.156626 7.073594 28 C 10.085674 10.994654 10.729913 9.494988 8.434882 29 C 10.841090 11.849031 11.710621 10.531141 9.390523 30 C 10.317581 11.424333 11.447893 10.363328 9.135158 31 C 8.963801 10.093225 10.176066 9.142624 7.883909 32 H 7.917739 8.355832 8.079535 7.322110 6.826735 33 H 9.088034 10.045290 10.103827 9.211435 8.163320 34 H 5.109462 5.999504 5.842554 4.729570 3.542742 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686969 7.420021 6.437880 42 H 11.917874 12.915115 12.748393 11.548525 10.429308 43 H 11.041042 12.199884 12.307101 11.269288 10.008643 44 H 7.079160 8.231556 8.542491 7.773691 6.544839 45 H 5.410657 6.504524 6.799889 6.087524 4.905402 46 H 6.455630 7.444954 7.325055 6.171698 4.940297 47 H 6.781538 7.939878 8.095302 7.133409 5.819736 48 H 7.837389 8.942273 8.944812 7.837675 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441413 7.202613 7.212402 33 H 3.159433 3.675141 4.079837 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332931 9.145091 10.510855 11.152271 10.504639 38 H 10.048678 10.634196 12.017449 12.841763 12.370593 39 H 8.152597 8.197126 9.483149 10.611968 10.585462 40 H 5.907116 6.143092 7.482436 8.487861 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728943 5.435009 5.218839 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194736 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969382 0.000000 35 H 2.826930 7.126644 4.785354 3.487392 0.000000 36 H 7.859425 8.783194 8.577353 5.236169 5.210872 37 H 9.129098 8.378776 9.263253 5.637366 6.806618 38 H 11.024131 9.108268 10.881016 7.021758 8.932117 39 H 9.440391 7.369237 9.486282 5.014746 8.081939 40 H 7.132123 6.466915 7.583416 2.759741 5.632368 41 H 3.363347 5.283845 4.234963 3.181685 4.520639 42 H 3.383818 7.982218 4.839173 6.933178 6.051494 43 H 2.132395 7.998779 4.107303 6.554534 4.561649 44 H 2.797583 5.158134 2.682903 3.643480 2.564173 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243010 7.410250 6.252581 2.657545 3.060027 47 H 4.430191 8.593116 6.840827 3.887163 2.515055 48 H 3.071198 7.888894 5.748350 3.758131 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818522 10.104431 7.357862 5.461427 42 H 11.090580 12.234552 13.913015 11.588420 9.506430 43 H 9.720784 11.144206 13.114233 11.544334 9.240897 44 H 6.057816 7.089679 9.035804 8.288328 6.108117 45 H 4.862732 5.513374 7.320668 6.657499 4.598221 46 H 5.800483 6.886164 8.469140 6.398762 4.061213 47 H 5.352210 6.962534 8.868295 7.552934 5.162316 48 H 6.692202 8.111072 9.929694 8.105328 5.719434 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388983 6.052362 4.763451 4.409807 47 H 4.893709 6.871959 5.985337 4.911934 4.828101 48 H 3.557460 5.133458 4.547527 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714285825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000004 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2412 1732. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000432 0.000000069 2 9 0.000000329 0.000000915 0.000000525 3 9 -0.000000146 0.000000521 0.000000019 4 8 -0.000000086 0.000000004 -0.000000064 5 7 0.000000494 -0.000000045 0.000000458 6 7 0.000000559 -0.000000499 0.000000194 7 7 0.000000760 -0.000000248 0.000000607 8 7 -0.000000160 0.000000039 -0.000000002 9 7 -0.000000537 -0.000001776 -0.000000965 10 6 0.000000700 -0.000000612 0.000000466 11 6 0.000000658 -0.000000102 0.000000489 12 6 0.000000313 0.000000151 0.000000365 13 6 0.000000093 0.000000331 0.000000112 14 6 -0.000000079 0.000000515 0.000000044 15 6 -0.000000393 0.000000708 -0.000000138 16 6 -0.000000136 0.000000327 -0.000000011 17 6 -0.000000062 0.000000063 -0.000000084 18 6 -0.000000124 -0.000000180 -0.000000227 19 6 -0.000000251 -0.000001639 -0.000000638 20 6 -0.000000242 -0.000000497 -0.000000363 21 6 -0.000000175 -0.000000697 -0.000000413 22 6 -0.000000350 -0.000001000 -0.000000451 23 6 -0.000000429 -0.000001147 -0.000000696 24 6 -0.000000421 -0.000000949 -0.000000778 25 6 -0.000000429 -0.000000620 -0.000000480 26 6 0.000000064 0.000000527 0.000000195 27 6 -0.000000070 0.000000421 0.000000085 28 6 -0.000000034 0.000000608 0.000000182 29 6 0.000000094 0.000000927 0.000000328 30 6 0.000000217 0.000001030 0.000000466 31 6 0.000000206 0.000000803 0.000000436 32 1 0.000000723 -0.000000857 0.000000337 33 1 0.000000720 0.000000233 0.000000682 34 1 -0.000000108 -0.000000111 -0.000000109 35 1 0.000000000 0.000000751 0.000000214 36 1 -0.000000118 0.000000017 -0.000000087 37 1 -0.000000073 -0.000000624 -0.000000209 38 1 -0.000000188 -0.000001211 -0.000000473 39 1 -0.000000501 -0.000001096 -0.000000759 40 1 -0.000000404 -0.000000499 -0.000000482 41 1 -0.000000161 0.000000188 -0.000000077 42 1 0.000000098 0.000001074 0.000000386 43 1 0.000000311 0.000001264 0.000000616 44 1 0.000000489 0.000000357 0.000000511 45 1 0.000000370 0.000000011 0.000000289 46 1 -0.000000520 0.000000483 -0.000000295 47 1 -0.000000519 0.000000834 -0.000000191 48 1 -0.000000401 0.000000873 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000061 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 60 DE= -2.09D-11 DEPred=-2.38D-12 R= 8.78D+00 Trust test= 8.78D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00292 0.00395 0.00472 0.00775 Eigenvalues --- 0.00926 0.01013 0.01367 0.01575 0.01645 Eigenvalues --- 0.01822 0.01915 0.02042 0.02123 0.02126 Eigenvalues --- 0.02177 0.02189 0.02221 0.02225 0.02232 Eigenvalues --- 0.02238 0.02241 0.02259 0.02264 0.02274 Eigenvalues --- 0.02296 0.02300 0.02317 0.02344 0.02465 Eigenvalues --- 0.02516 0.02557 0.03062 0.03298 0.04393 Eigenvalues --- 0.04775 0.05001 0.05198 0.05475 0.05529 Eigenvalues --- 0.05614 0.05987 0.06708 0.06879 0.07368 Eigenvalues --- 0.07816 0.08518 0.08640 0.09558 0.12716 Eigenvalues --- 0.15353 0.15626 0.15782 0.15968 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16025 0.16050 0.16267 0.17339 0.17748 Eigenvalues --- 0.18885 0.19419 0.21194 0.22033 0.22176 Eigenvalues --- 0.22802 0.23079 0.23347 0.23454 0.23747 Eigenvalues --- 0.24134 0.24518 0.24790 0.24985 0.25003 Eigenvalues --- 0.25211 0.25681 0.25819 0.25917 0.26804 Eigenvalues --- 0.28254 0.29453 0.29649 0.30320 0.31107 Eigenvalues --- 0.32694 0.33374 0.34061 0.34593 0.34689 Eigenvalues --- 0.34748 0.34970 0.34981 0.35168 0.35517 Eigenvalues --- 0.35540 0.35572 0.35599 0.35609 0.35706 Eigenvalues --- 0.35817 0.35985 0.36057 0.36317 0.36446 Eigenvalues --- 0.38630 0.40603 0.40756 0.42690 0.42757 Eigenvalues --- 0.43316 0.43686 0.46102 0.46175 0.46513 Eigenvalues --- 0.47229 0.47288 0.47585 0.47755 0.48107 Eigenvalues --- 0.48445 0.48769 0.50025 0.51748 0.52304 Eigenvalues --- 0.52892 0.53161 0.54034 0.56073 0.59993 Eigenvalues --- 0.64589 0.67089 1.30868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.89416040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52664598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 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0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 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-0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.512410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926562 6.672185 2 9 0 -1.993567 10.817262 2.821845 3 9 0 2.363519 9.382167 -0.058477 4 8 0 1.085026 8.419778 4.465489 5 7 0 1.126410 11.195073 5.090715 6 7 0 2.138400 10.916507 5.943536 7 7 0 2.709332 12.614120 4.570784 8 7 0 -0.491441 7.381734 6.489789 9 7 0 3.767694 4.254674 11.992292 10 6 0 3.059585 11.790671 5.592801 11 6 0 1.488271 12.206428 4.283111 12 6 0 -0.102275 10.427902 5.114151 13 6 0 -0.055352 9.191504 4.177611 14 6 0 -1.350364 8.337805 4.372578 15 6 0 -1.366117 7.115854 3.443467 16 6 0 -1.476988 7.878971 5.802318 17 6 0 -2.193318 7.229862 8.033588 18 6 0 -0.873919 7.013856 7.765436 19 6 0 2.984739 4.723096 11.280307 20 6 0 0.121510 6.431387 8.682721 21 6 0 -0.114427 6.372592 10.060450 22 6 0 0.817928 5.811138 10.914695 23 6 0 2.013826 5.303042 10.398447 24 6 0 2.264776 5.363767 9.025183 25 6 0 1.323257 5.924392 8.178963 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176726 9.297955 1.963404 28 6 0 1.279841 9.738282 0.655703 29 6 0 0.315423 10.527910 0.056548 30 6 0 -0.796427 10.886776 0.807899 31 6 0 -0.896777 10.445727 2.113916 32 1 0 4.015594 11.841422 6.094833 33 1 0 0.838749 12.610033 3.519924 34 1 0 0.919197 7.979464 5.321637 35 1 0 -2.207798 8.972061 4.139026 36 1 0 -2.743538 7.004375 8.934271 37 1 0 -1.027669 6.783467 10.475227 38 1 0 0.628460 5.771591 11.980924 39 1 0 3.192463 4.969980 8.626587 40 1 0 1.512541 5.966351 7.113639 41 1 0 1.953105 8.681973 2.395780 42 1 0 0.435083 10.851234 -0.970227 43 1 0 -1.586102 11.502937 0.395124 44 1 0 -0.929085 11.081862 4.838024 45 1 0 -0.242556 10.104476 6.144843 46 1 0 -0.482483 6.499395 3.616556 47 1 0 -2.255755 6.510076 3.627327 48 1 0 -1.374973 7.425230 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914178 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649289 4.234056 4.798646 0.000000 5 N 5.479533 3.876179 5.597432 2.845150 0.000000 6 N 5.970081 5.179571 6.199116 3.086725 1.352415 7 N 7.663403 5.329610 5.656426 4.499106 2.188530 8 N 2.551467 5.245288 7.418377 2.767774 4.372231 9 N 9.342499 12.663206 13.171329 9.010969 10.137913 10 C 7.248539 5.844661 6.182422 4.066034 2.084225 11 C 6.630757 4.023465 5.252799 3.812425 1.343877 12 C 4.117084 2.997207 5.824928 2.421365 1.448712 13 C 4.044898 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875191 2.438540 3.848910 15 C 3.698381 3.805328 5.595531 2.958522 5.056297 16 C 1.734964 4.217064 7.166450 2.939983 4.275581 17 C 1.718592 6.330214 9.533032 4.989466 5.950125 18 C 2.540229 6.337081 8.792241 4.087020 5.351450 19 C 8.188028 11.552834 12.274399 7.982237 9.146088 20 C 3.985085 7.619667 9.494327 4.760998 6.050210 21 C 4.700175 8.699635 10.843912 6.077273 7.035216 22 C 6.072747 9.922701 11.642663 6.961940 7.937296 23 C 6.758697 10.191698 11.229817 6.765848 7.979696 24 C 6.291635 9.292765 9.933285 5.614429 7.126012 25 C 4.977400 7.977482 8.994096 4.480357 6.111964 26 C 5.272509 2.370360 3.620481 2.359771 3.015001 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142533 30 C 6.921651 2.343918 3.605512 4.796239 4.704770 31 C 5.608288 1.357258 4.059555 3.682649 3.676429 32 H 8.034993 6.918914 6.829385 4.790682 3.126245 33 H 6.814284 3.423939 5.054602 4.302671 2.133599 34 H 4.124326 4.773494 5.744499 0.976916 3.230542 35 H 2.846439 2.277197 6.219659 3.354741 4.118790 36 H 2.454006 7.243088 10.611571 6.052378 6.878326 37 H 4.423929 8.705097 11.367159 6.577077 7.286651 38 H 6.769688 10.780657 12.688336 7.981423 8.782773 39 H 7.115334 9.735535 9.776752 5.801477 7.451359 40 H 4.919011 7.365027 7.989443 3.635212 5.619684 41 H 6.570231 4.507461 2.584973 2.259647 3.776476 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357146 2.554438 4.505877 5.762696 5.431489 44 H 4.185160 2.295237 6.140515 3.358887 2.074061 45 H 3.535625 3.823142 6.767166 2.724135 2.043197 46 H 4.195017 4.643158 5.469549 2.620237 5.177941 47 H 3.434869 4.389691 6.570521 3.938311 5.960682 48 H 4.593021 3.474046 4.882164 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426927 0.000000 9 N 9.144510 11.228502 7.628649 0.000000 10 C 1.317482 1.358406 5.731762 9.911920 0.000000 11 C 2.200812 1.319075 5.662716 11.307415 2.087384 12 C 2.438696 3.602767 3.364962 10.019692 3.476148 13 C 3.302526 4.417280 2.968435 10.002860 4.296658 14 C 4.614010 5.899770 2.476773 10.046219 5.732267 15 C 5.742556 6.936213 3.180539 10.374236 6.786781 16 C 4.724150 6.439223 1.300447 8.885831 5.993813 17 C 6.059987 8.063326 2.302774 7.749629 7.372341 18 C 5.255860 7.376208 1.381629 6.857403 6.558258 19 C 8.219230 10.361554 6.488548 1.157307 9.072152 20 C 5.629146 7.863271 2.467351 5.383864 6.848490 21 C 6.532333 8.778765 3.729628 4.825811 7.706479 22 C 7.247128 9.492270 4.874527 3.504984 8.312785 23 C 7.167478 9.375353 5.086741 2.591423 8.141079 24 C 6.351806 8.520969 4.254074 3.506079 7.329260 25 C 5.530172 7.726100 2.875811 4.827495 6.642010 26 C 4.028876 4.377163 4.428326 11.341601 4.662736 27 C 4.402951 4.488235 5.190650 11.520694 4.788665 28 C 5.485117 5.063767 6.536613 12.836573 5.635133 29 C 6.175021 5.519184 7.206667 13.918824 6.306750 30 C 5.915138 5.425252 6.682979 13.780661 6.211372 31 C 4.909167 4.872591 5.357295 12.556621 5.437308 32 H 2.098146 2.150840 6.352809 9.612503 1.081002 33 H 3.229708 2.145554 6.158296 12.254459 3.146472 34 H 3.240283 5.024779 1.926592 8.153872 4.379508 35 H 5.091813 6.134262 3.316791 10.937734 6.148443 36 H 6.934161 8.957849 3.345121 7.701200 8.231056 37 H 6.902335 9.100776 4.065609 5.629546 8.100359 38 H 8.074660 10.298564 5.830893 3.486540 9.107569 39 H 6.608403 8.666939 4.894243 3.488627 7.466146 40 H 5.124928 7.217427 2.531490 5.640639 6.215223 41 H 4.196910 4.556786 4.942402 10.723188 4.594480 42 H 7.120791 6.243618 8.279354 14.921387 7.130490 43 H 6.708255 6.092751 7.438248 14.686550 6.977180 44 H 3.264807 3.956932 4.075636 10.947776 4.120872 45 H 2.523662 4.182059 2.755768 9.192114 3.748618 46 H 5.638682 6.963339 3.005672 9.656900 6.667038 47 H 6.640034 7.924743 3.473655 10.551844 7.746006 48 H 6.091831 6.952069 4.187250 11.338792 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896310 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976652 2.526552 1.506891 2.481697 17 C 7.237843 4.808641 4.825712 3.916773 4.665455 18 C 6.683511 4.390951 4.276060 3.673054 4.351101 19 C 10.353764 8.949634 8.925083 8.920536 9.277462 20 C 7.387537 5.362546 5.286354 4.937426 5.489200 21 C 8.365400 6.396214 6.523614 6.143410 6.775221 22 C 9.237261 7.470448 7.588003 7.340629 7.892502 23 C 9.237439 7.659364 7.622364 7.539142 7.942421 24 C 8.361352 6.822357 6.597993 6.600066 6.885401 25 C 7.393840 5.630881 5.346532 5.240361 5.574697 26 C 3.312237 2.515428 1.525467 2.537261 2.998426 27 C 3.733271 3.583270 2.536151 3.621076 3.663087 28 C 4.392411 4.718429 3.805988 4.763871 4.652940 29 C 4.696470 5.075808 4.348174 5.118547 5.093223 30 C 4.363304 4.385911 3.844229 4.417129 4.635797 31 C 3.673408 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222108 6.635888 7.636986 33 H 1.080384 2.861605 3.594205 4.875569 5.920581 34 H 4.389716 2.661072 1.930695 2.485966 3.081559 35 H 4.913534 2.739264 2.163947 1.091797 2.153540 36 H 8.161057 5.769760 5.885209 4.952577 5.662035 37 H 8.607017 6.548235 6.812048 6.305745 7.047742 38 H 10.069892 8.328732 8.547228 8.269712 8.869812 39 H 8.610240 7.278833 6.939954 7.076448 7.228428 40 H 6.852082 5.148885 4.634669 4.618813 4.803976 41 H 4.024907 3.829151 2.732846 3.865112 3.816754 42 H 5.526601 6.122713 5.430973 6.168525 6.056242 43 H 5.006307 5.062278 4.689683 5.088593 5.346708 44 H 2.723267 1.089737 2.184722 2.814954 4.226702 45 H 3.298486 1.089316 2.176824 2.736657 4.182306 46 H 6.074405 4.221435 2.782926 2.168994 1.091234 47 H 6.848080 4.711420 3.512070 2.171571 1.091891 48 H 5.883474 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027353 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196657 4.265994 1.434116 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160552 3.753890 2.487071 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292235 6.769296 27 C 4.877804 7.244401 6.563979 10.535793 7.381051 28 C 6.127380 8.531600 7.912615 11.871856 8.758441 29 C 6.575979 8.989109 8.555119 12.914871 9.551438 30 C 5.869777 8.217962 7.963217 12.726331 9.094279 31 C 4.530915 6.860417 6.611953 11.482046 7.765373 32 H 6.779015 7.973446 7.071325 8.866925 7.150492 33 H 5.740637 7.649368 7.230131 11.270873 8.083599 34 H 2.445987 4.195751 3.181165 7.097615 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742189 2.723910 4.581780 2.158159 38 H 6.859237 5.066601 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783511 4.021959 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781196 6.924269 42 H 7.639223 10.054427 9.630719 13.933068 10.621335 43 H 6.510207 8.773484 8.659131 13.614185 9.865132 44 H 3.389480 5.162153 5.012131 9.861792 6.124734 45 H 2.567882 3.954268 3.546388 8.108494 4.479392 46 H 2.769445 4.792777 4.198940 8.597089 5.102495 47 H 2.685319 4.465101 4.391721 9.445855 5.587002 48 H 3.436883 5.698988 5.407392 10.257726 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033787 9.073301 9.029012 7.928258 6.721060 27 C 8.705571 9.613128 9.370700 8.156617 7.073583 28 C 10.085688 10.994668 10.729918 9.494980 8.434873 29 C 10.841102 11.849043 11.710623 10.531133 9.390513 30 C 10.317590 11.424341 11.447891 10.363317 9.135146 31 C 8.963810 10.093232 10.176063 9.142610 7.883896 32 H 7.917783 8.355864 8.079516 7.322044 6.826677 33 H 9.088052 10.045299 10.103811 9.211394 8.163283 34 H 5.109477 5.999516 5.842555 4.729556 3.542725 35 H 6.797256 8.065739 8.394293 7.543091 6.170715 36 H 2.929104 4.246167 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267714 9.061028 8.686975 7.420014 6.437870 42 H 11.917886 12.915127 12.748396 11.548518 10.429300 43 H 11.041050 12.199890 12.307097 11.269276 10.008631 44 H 7.079169 8.231557 8.542470 7.773652 6.544801 45 H 5.410670 6.504527 6.799866 6.087478 4.905356 46 H 6.455641 7.444971 7.325084 6.171735 4.940332 47 H 6.781538 7.939885 8.095327 7.133447 5.819772 48 H 7.837396 8.942285 8.944834 7.837703 6.554657 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632436 5.621129 6.441403 7.202601 7.212390 33 H 3.159446 3.675165 4.079862 4.074811 3.605343 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308967 8.319974 9.601902 10.029283 9.214239 37 H 8.332953 9.145115 10.510879 11.152292 10.504658 38 H 10.048694 10.634216 12.017469 12.841780 12.370607 39 H 8.152575 8.197107 9.483133 10.611952 10.585443 40 H 5.907089 6.143067 7.482415 8.487841 8.324918 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488794 5.708104 6.128456 5.422337 46 H 3.319672 3.649360 4.728935 5.435002 5.218834 47 H 4.008403 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194733 3.928171 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475110 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010013 4.969387 0.000000 35 H 2.826931 7.126642 4.785350 3.487393 0.000000 36 H 7.859432 8.783240 8.577374 5.236177 5.210871 37 H 9.129117 8.378858 9.263294 5.637391 6.806620 38 H 11.024144 9.108326 10.881040 7.021776 8.932118 39 H 9.440369 7.369127 9.486221 5.014721 8.081935 40 H 7.132099 6.466815 7.583356 2.759701 5.632365 41 H 3.363346 5.283841 4.234990 3.181686 4.520638 42 H 3.383818 7.982205 4.839192 6.933179 6.051494 43 H 2.132395 7.998766 4.107304 6.554534 4.561650 44 H 2.797583 5.158135 2.682896 3.643474 2.564169 45 H 4.097905 4.599057 3.786454 2.557932 3.027844 46 H 4.243006 7.410250 6.252591 2.657557 3.060027 47 H 4.430189 8.593116 6.840831 3.887172 2.515056 48 H 3.071195 7.888891 5.748357 3.758141 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818548 10.104455 7.357844 5.461400 42 H 11.090583 12.234572 13.913033 11.588405 9.506412 43 H 9.720790 11.144223 13.114244 11.544314 9.240877 44 H 6.057837 7.089709 9.035816 8.288274 6.108062 45 H 4.862761 5.513413 7.320684 6.657437 4.598153 46 H 5.800471 6.886166 8.469153 6.398808 4.061261 47 H 5.352188 6.962519 8.868294 7.552985 5.162369 48 H 6.692189 8.111071 9.929702 8.105363 5.719468 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510913 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388975 6.052358 4.763449 4.409808 47 H 4.893705 6.871954 5.985335 4.911931 4.828102 48 H 3.557458 5.133452 4.547523 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712279194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3442 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000000448 0.000000053 2 9 0.000000313 0.000000906 0.000000492 3 9 -0.000000190 0.000000554 0.000000044 4 8 -0.000000121 0.000000019 -0.000000033 5 7 0.000000550 -0.000000129 0.000000228 6 7 0.000000495 -0.000000293 0.000000450 7 7 0.000000712 -0.000000338 0.000000483 8 7 -0.000000126 -0.000000123 -0.000000106 9 7 -0.000000530 -0.000001788 -0.000000968 10 6 0.000000669 -0.000000748 0.000000427 11 6 0.000000773 0.000000094 0.000000655 12 6 0.000000262 -0.000000055 0.000000369 13 6 0.000000179 0.000000526 0.000000123 14 6 -0.000000128 0.000000336 0.000000167 15 6 -0.000000322 0.000000735 -0.000000117 16 6 -0.000000355 0.000000471 -0.000000062 17 6 -0.000000213 0.000000135 -0.000000039 18 6 -0.000000132 -0.000000117 -0.000000318 19 6 -0.000000403 -0.000001540 -0.000000775 20 6 -0.000000225 -0.000000529 -0.000000258 21 6 -0.000000141 -0.000000675 -0.000000361 22 6 -0.000000094 -0.000001075 -0.000000541 23 6 -0.000000486 -0.000001125 -0.000000656 24 6 -0.000000481 -0.000000994 -0.000000612 25 6 -0.000000305 -0.000000739 -0.000000476 26 6 0.000000037 0.000000490 0.000000255 27 6 -0.000000019 0.000000429 0.000000041 28 6 0.000000022 0.000000576 0.000000195 29 6 0.000000063 0.000000955 0.000000322 30 6 0.000000251 0.000001010 0.000000422 31 6 0.000000175 0.000000823 0.000000484 32 1 0.000000712 -0.000000822 0.000000333 33 1 0.000000714 0.000000204 0.000000643 34 1 -0.000000104 -0.000000095 -0.000000146 35 1 -0.000000024 0.000000739 0.000000201 36 1 -0.000000082 0.000000020 -0.000000071 37 1 -0.000000080 -0.000000544 -0.000000211 38 1 -0.000000169 -0.000001156 -0.000000495 39 1 -0.000000550 -0.000001140 -0.000000763 40 1 -0.000000445 -0.000000519 -0.000000530 41 1 -0.000000139 0.000000209 -0.000000066 42 1 0.000000093 0.000001075 0.000000403 43 1 0.000000305 0.000001252 0.000000608 44 1 0.000000507 0.000000380 0.000000501 45 1 0.000000407 0.000000008 0.000000305 46 1 -0.000000553 0.000000478 -0.000000318 47 1 -0.000000535 0.000000817 -0.000000195 48 1 -0.000000397 0.000000857 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000047 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 61 DE= 3.91D-11 DEPred=-2.51D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00248 0.00285 0.00346 0.00412 0.00723 Eigenvalues --- 0.00918 0.00996 0.01365 0.01544 0.01647 Eigenvalues --- 0.01822 0.01916 0.02036 0.02122 0.02125 Eigenvalues --- 0.02176 0.02189 0.02221 0.02225 0.02232 Eigenvalues --- 0.02237 0.02243 0.02259 0.02264 0.02274 Eigenvalues --- 0.02295 0.02299 0.02308 0.02341 0.02463 Eigenvalues --- 0.02514 0.02563 0.03062 0.03299 0.04397 Eigenvalues --- 0.04765 0.04952 0.05198 0.05458 0.05529 Eigenvalues --- 0.05614 0.05978 0.06707 0.06863 0.07310 Eigenvalues --- 0.07356 0.08513 0.08593 0.09545 0.12707 Eigenvalues --- 0.15325 0.15554 0.15793 0.15960 0.15990 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16046 0.16262 0.17320 0.17745 Eigenvalues --- 0.18916 0.19423 0.21168 0.22031 0.22147 Eigenvalues --- 0.22742 0.23058 0.23324 0.23423 0.23737 Eigenvalues --- 0.24146 0.24493 0.24753 0.24989 0.25003 Eigenvalues --- 0.25206 0.25706 0.25855 0.25933 0.26904 Eigenvalues --- 0.28201 0.29446 0.29628 0.30315 0.30842 Eigenvalues --- 0.32673 0.33352 0.34062 0.34581 0.34684 Eigenvalues --- 0.34745 0.34936 0.34985 0.35129 0.35514 Eigenvalues --- 0.35538 0.35572 0.35600 0.35609 0.35693 Eigenvalues --- 0.35816 0.35972 0.36049 0.36315 0.36445 Eigenvalues --- 0.38563 0.40567 0.40644 0.42696 0.42745 Eigenvalues --- 0.43305 0.43677 0.46091 0.46149 0.46514 Eigenvalues --- 0.47233 0.47294 0.47555 0.47769 0.47928 Eigenvalues --- 0.48435 0.48767 0.50017 0.51665 0.52293 Eigenvalues --- 0.52876 0.53083 0.54036 0.56083 0.59949 Eigenvalues --- 0.64613 0.67047 1.30674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.04701331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47862236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00000 0.00001 0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03498 -0.00000 0.00000 -0.00000 -0.00000 0.03497 D14 -1.56402 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57672 -0.00000 0.00000 -0.00002 -0.00002 2.57670 D16 0.53669 -0.00000 0.00000 -0.00002 -0.00002 0.53667 D17 1.54650 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59595 -0.00000 0.00000 -0.00001 -0.00001 -0.59597 D19 -2.63599 -0.00000 0.00000 -0.00001 -0.00001 -2.63600 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92207 0.00000 0.00000 -0.00000 -0.00000 0.92207 D31 3.03773 0.00000 0.00000 -0.00000 -0.00000 3.03772 D32 -1.12699 0.00000 0.00000 -0.00000 -0.00000 -1.12699 D33 3.04867 -0.00000 0.00000 -0.00000 -0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 -0.00000 -0.00000 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D36 -1.14409 -0.00000 0.00000 -0.00000 -0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 -0.00000 -0.00000 0.97157 D38 3.09004 0.00000 0.00000 -0.00000 -0.00000 3.09004 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 -0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 -0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01099 -0.00000 0.00000 -0.00000 -0.00000 -0.01099 D49 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05871 0.00000 0.00000 -0.00000 -0.00000 -1.05872 D52 -2.10732 -0.00000 0.00000 -0.00000 -0.00000 -2.10732 D53 1.05033 -0.00000 0.00000 -0.00000 -0.00000 1.05033 D54 1.00277 -0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00000 3.09710 D56 -1.09513 -0.00000 0.00000 0.00000 0.00000 -1.09513 D57 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95305 0.00000 0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07935 -0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 -0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 -0.00000 0.00000 0.00000 0.00000 0.98145 D63 2.38556 -0.00000 0.00000 -0.00003 -0.00003 2.38553 D64 -0.78713 -0.00000 0.00000 -0.00003 -0.00003 -0.78716 D65 -1.74500 -0.00000 0.00000 -0.00003 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-0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.105705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926600 6.672199 2 9 0 -1.993578 10.817241 2.821829 3 9 0 2.363540 9.382183 -0.058463 4 8 0 1.085031 8.419797 4.465500 5 7 0 1.126389 11.195090 5.090717 6 7 0 2.138367 10.916542 5.943558 7 7 0 2.709312 12.614136 4.570786 8 7 0 -0.491440 7.381726 6.489786 9 7 0 3.767686 4.254623 11.992269 10 6 0 3.059553 11.790705 5.592823 11 6 0 1.488257 12.206434 4.283103 12 6 0 -0.102292 10.427911 5.114147 13 6 0 -0.055353 9.191510 4.177613 14 6 0 -1.350358 8.337798 4.372577 15 6 0 -1.366092 7.115842 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193306 7.229900 8.033602 18 6 0 -0.873913 7.013868 7.765439 19 6 0 2.984733 4.723056 11.280289 20 6 0 0.121514 6.431385 8.682719 21 6 0 -0.114399 6.372632 10.060454 22 6 0 0.817954 5.811166 10.914694 23 6 0 2.013822 5.303015 10.398434 24 6 0 2.264748 5.363699 9.025164 25 6 0 1.323232 5.924337 8.178950 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176736 9.297966 1.963412 28 6 0 1.279854 9.738288 0.655710 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796428 10.886760 0.807890 31 6 0 -0.896781 10.445715 2.113908 32 1 0 4.015556 11.841468 6.094867 33 1 0 0.838745 12.610024 3.519900 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972044 4.139015 36 1 0 -2.743521 7.004427 8.934292 37 1 0 -1.027618 6.783552 10.475239 38 1 0 0.628505 5.771651 11.980929 39 1 0 3.192413 4.969869 8.626560 40 1 0 1.512496 5.966265 7.113620 41 1 0 1.953119 8.681994 2.395795 42 1 0 0.435092 10.851225 -0.970229 43 1 0 -1.586107 11.502911 0.395107 44 1 0 -0.929105 11.081865 4.838012 45 1 0 -0.242576 10.104489 6.144840 46 1 0 -0.482454 6.499391 3.616575 47 1 0 -2.255726 6.510057 3.627331 48 1 0 -1.374943 7.425210 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479498 3.876186 5.597430 2.845146 0.000000 6 N 5.970040 5.179578 6.199130 3.086731 1.352415 7 N 7.663368 5.329621 5.656415 4.499095 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372242 9 N 9.342497 12.663218 13.171318 9.010969 10.137946 10 C 7.248498 5.844671 6.182430 4.066032 2.084225 11 C 6.630726 4.023476 5.252781 3.812412 1.343877 12 C 4.117052 2.997210 5.824926 2.421363 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875192 2.438541 3.848911 15 C 3.698403 3.805330 5.595536 2.958520 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275575 17 C 1.718592 6.330204 9.533031 4.989459 5.950099 18 C 2.540229 6.337080 8.792238 4.087016 5.351445 19 C 8.188027 11.552845 12.274389 7.982237 9.146118 20 C 3.985085 7.619670 9.494322 4.760996 6.050218 21 C 4.700176 8.699629 10.843894 6.077255 7.035193 22 C 6.072748 9.922700 11.642644 6.961925 7.937284 23 C 6.758696 10.191707 11.229809 6.765847 7.979721 24 C 6.291633 9.292784 9.933289 5.614446 7.126069 25 C 4.977398 7.977499 8.994104 4.480376 6.112018 26 C 5.272500 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036195 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608278 1.357258 4.059555 3.682649 3.676433 32 H 8.034950 6.918924 6.829400 4.790683 3.126245 33 H 6.814259 3.423949 5.054566 4.302653 2.133599 34 H 4.124317 4.773495 5.744497 0.976916 3.230547 35 H 2.846437 2.277195 6.219659 3.354741 4.118794 36 H 2.454007 7.243077 10.611570 6.052370 6.878294 37 H 4.423933 8.705080 11.367132 6.577047 7.286597 38 H 6.769690 10.780650 12.688310 7.981401 8.782744 39 H 7.115331 9.735562 9.776766 5.801507 7.451444 40 H 4.919005 7.365052 7.989464 3.635256 5.619771 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431495 44 H 4.185129 2.295240 6.140512 3.358886 2.074062 45 H 3.535586 3.823143 6.767165 2.724135 2.043196 46 H 4.195037 4.643161 5.469558 2.620237 5.177939 47 H 3.434905 4.389691 6.570525 3.938311 5.960682 48 H 4.593042 3.474050 4.882166 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426934 0.000000 9 N 9.144548 11.228536 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911957 0.000000 11 C 2.200812 1.319075 5.662725 11.307446 2.087384 12 C 2.438696 3.602768 3.364975 10.019719 3.476148 13 C 3.302531 4.417276 2.968439 10.002866 4.296659 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742559 6.936209 3.180523 10.374205 6.786780 16 C 4.724143 6.439215 1.300447 8.885829 5.993804 17 C 6.059951 8.063296 2.302774 7.749628 7.372305 18 C 5.255849 7.376199 1.381629 6.857402 6.558246 19 C 8.219264 10.361584 6.488546 1.157307 9.072184 20 C 5.629150 7.863275 2.467350 5.383863 6.848492 21 C 6.532297 8.778733 3.729625 4.825811 7.706439 22 C 7.247107 9.492250 4.874524 3.504984 8.312759 23 C 7.167504 9.375376 5.086739 2.591423 8.141104 24 C 6.351877 8.521030 4.254074 3.506078 7.329331 25 C 5.530239 7.726155 2.875812 4.827494 6.642073 26 C 4.028886 4.377161 4.428328 11.341603 4.662743 27 C 4.402963 4.488226 5.190650 11.520690 4.788671 28 C 5.485131 5.063760 6.536612 12.836567 5.635142 29 C 6.175034 5.519185 7.206667 13.918822 6.306761 30 C 5.915150 5.425259 6.682980 13.780665 6.211384 31 C 4.909177 4.872597 5.357297 12.556627 5.437318 32 H 2.098146 2.150840 6.352815 9.612544 1.081002 33 H 3.229708 2.145554 6.158304 12.254487 3.146472 34 H 3.240296 5.024777 1.926593 8.153873 4.379513 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934116 8.957812 3.345121 7.701199 8.231011 37 H 6.902261 9.100710 4.065604 5.629547 8.100280 38 H 8.074616 10.298522 5.830889 3.486539 9.107519 39 H 6.608512 8.667035 4.894245 3.488626 7.466258 40 H 5.125037 7.217517 2.531493 5.640640 6.215329 41 H 4.196921 4.556770 4.942401 10.723180 4.594482 42 H 7.120804 6.243619 8.279354 14.921383 7.130502 43 H 6.708267 6.092761 7.438250 14.686556 6.977194 44 H 3.264804 3.956936 4.075651 10.947807 4.120872 45 H 2.523655 4.182059 2.755786 9.192147 3.748614 46 H 5.638686 6.963332 3.005651 9.656859 6.667036 47 H 6.640036 7.924739 3.473638 10.551808 7.746005 48 H 6.091835 6.952065 4.187236 11.338759 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506890 2.481697 17 C 7.237820 4.808621 4.825703 3.916773 4.665465 18 C 6.683507 4.390950 4.276057 3.673052 4.351094 19 C 10.353792 8.949659 8.925089 8.920531 9.277433 20 C 7.387543 5.362556 5.286356 4.937423 5.489184 21 C 8.365377 6.396200 6.523602 6.143405 6.775213 22 C 9.237249 7.470444 7.587995 7.340623 7.892488 23 C 9.237461 7.659385 7.622369 7.539137 7.942395 24 C 8.361406 6.822402 6.598012 6.600063 6.885366 25 C 7.393890 5.630925 5.346552 5.240359 5.574664 26 C 3.312231 2.515428 1.525467 2.537261 2.998428 27 C 3.733256 3.583269 2.536151 3.621077 3.663090 28 C 4.392398 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118548 5.093228 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222111 6.635888 7.636986 33 H 1.080384 2.861607 3.594194 4.875566 5.920573 34 H 4.389713 2.661078 1.930696 2.485962 3.081547 35 H 4.913538 2.739267 2.163948 1.091797 2.153539 36 H 8.161028 5.769734 5.885199 4.952578 5.662049 37 H 8.606964 6.548197 6.812023 6.305738 7.047744 38 H 10.069862 8.328716 8.547212 8.269706 8.869802 39 H 8.610322 7.278897 6.939984 7.076446 7.228385 40 H 6.852162 5.148953 4.634706 4.618812 4.803932 41 H 4.024887 3.829149 2.732845 3.865113 3.816757 42 H 5.526594 6.122712 5.430972 6.168526 6.056247 43 H 5.006313 5.062279 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127380 8.531597 7.912612 11.871851 8.758438 29 C 6.575978 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217957 7.963215 12.726334 9.094279 31 C 4.530913 6.860410 6.611951 11.482051 7.765374 32 H 6.779006 7.973407 7.071311 8.866960 7.150492 33 H 5.740633 7.649351 7.230129 11.270899 8.083607 34 H 2.445984 4.195744 3.181161 7.097616 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924264 42 H 7.639222 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773478 8.659129 13.614191 9.865133 44 H 3.389479 5.162135 5.012133 9.861821 6.124747 45 H 2.567877 3.954242 3.546388 8.108525 4.479406 46 H 2.769444 4.792785 4.198928 8.597050 5.102472 47 H 2.685321 4.465120 4.391716 9.445822 5.586985 48 H 3.436884 5.698997 5.407386 10.257696 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029014 7.928272 6.721075 27 C 8.705555 9.613113 9.370696 8.156627 7.073595 28 C 10.085672 10.994653 10.729913 9.494988 8.434882 29 C 10.841089 11.849031 11.710621 10.531142 9.390524 30 C 10.317580 11.424333 11.447893 10.363329 9.135159 31 C 8.963800 10.093225 10.176067 9.142625 7.883911 32 H 7.917737 8.355832 8.079541 7.322121 6.826745 33 H 9.088035 10.045292 10.103832 9.211441 8.163326 34 H 5.109461 5.999503 5.842555 4.729572 3.542744 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246172 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061010 8.686969 7.420022 6.437881 42 H 11.917873 12.915114 12.748393 11.548526 10.429309 43 H 11.041042 12.199884 12.307101 11.269289 10.008644 44 H 7.079161 8.231558 8.542495 7.773696 6.544844 45 H 5.410658 6.504526 6.799893 6.087531 4.905408 46 H 6.455626 7.444949 7.325048 6.171689 4.940289 47 H 6.781536 7.939875 8.095297 7.133401 5.819729 48 H 7.837387 8.942269 8.944807 7.837668 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621140 6.441417 7.202617 7.212405 33 H 3.159429 3.675135 4.079831 4.074789 3.605333 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308960 8.319970 9.601898 10.029279 9.214233 37 H 8.332929 9.145089 10.510853 11.152269 10.504637 38 H 10.048677 10.634194 12.017447 12.841762 12.370593 39 H 8.152600 8.197128 9.483151 10.611970 10.585464 40 H 5.907118 6.143094 7.482438 8.487862 8.324941 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319676 3.649367 4.728943 5.435010 5.218841 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928173 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010020 4.969380 0.000000 35 H 2.826929 7.126645 4.785355 3.487392 0.000000 36 H 7.859424 8.783189 8.577353 5.236168 5.210873 37 H 9.129097 8.378769 9.263252 5.637364 6.806618 38 H 11.024131 9.108265 10.881018 7.021757 8.932118 39 H 9.440393 7.369254 9.486290 5.014749 8.081939 40 H 7.132125 6.466929 7.583423 2.759746 5.632368 41 H 3.363346 5.283849 4.234957 3.181685 4.520638 42 H 3.383818 7.982223 4.839170 6.933178 6.051492 43 H 2.132396 7.998782 4.107303 6.554534 4.561648 44 H 2.797583 5.158134 2.682906 3.643480 2.564175 45 H 4.097905 4.599052 3.786459 2.557940 3.027847 46 H 4.243011 7.410250 6.252579 2.657542 3.060027 47 H 4.430190 8.593116 6.840825 3.887161 2.515055 48 H 3.071199 7.888894 5.748347 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818520 10.104429 7.357864 5.461429 42 H 11.090580 12.234550 13.913014 11.588422 9.506432 43 H 9.720783 11.144205 13.114233 11.544336 9.240898 44 H 6.057814 7.089677 9.035805 8.288335 6.108123 45 H 4.862731 5.513372 7.320669 6.657508 4.598229 46 H 5.800482 6.886161 8.469135 6.398752 4.061203 47 H 5.352212 6.962534 8.868293 7.552925 5.162307 48 H 6.692203 8.111071 9.929691 8.105320 5.719427 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490856 6.388984 6.052364 4.763452 4.409806 47 H 4.893707 6.871958 5.985336 4.911935 4.828101 48 H 3.557457 5.133457 4.547528 4.419071 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714104414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 0.000017 -0.000018 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 0.000000473 0.000000123 2 9 0.000000335 0.000000916 0.000000536 3 9 -0.000000089 0.000000505 0.000000004 4 8 0.000000002 0.000000016 -0.000000069 5 7 0.000000469 0.000000020 0.000000547 6 7 0.000000562 -0.000000551 0.000000199 7 7 0.000000758 -0.000000249 0.000000721 8 7 -0.000000175 0.000000070 -0.000000231 9 7 -0.000000465 -0.000001814 -0.000000906 10 6 0.000000694 -0.000000504 0.000000340 11 6 0.000000692 -0.000000254 0.000000413 12 6 0.000000434 0.000000257 0.000000326 13 6 -0.000000080 0.000000138 0.000000118 14 6 -0.000000093 0.000000666 0.000000017 15 6 -0.000000476 0.000000690 -0.000000131 16 6 0.000000012 0.000000200 0.000000033 17 6 -0.000000119 0.000000057 -0.000000125 18 6 -0.000000181 -0.000000175 -0.000000076 19 6 -0.000000456 -0.000001528 -0.000000809 20 6 -0.000000245 -0.000000487 -0.000000371 21 6 -0.000000213 -0.000000689 -0.000000327 22 6 -0.000000329 -0.000000983 -0.000000461 23 6 -0.000000254 -0.000001235 -0.000000636 24 6 -0.000000391 -0.000001024 -0.000000655 25 6 -0.000000398 -0.000000618 -0.000000544 26 6 0.000000064 0.000000554 0.000000178 27 6 -0.000000033 0.000000413 0.000000095 28 6 -0.000000084 0.000000662 0.000000168 29 6 0.000000112 0.000000911 0.000000334 30 6 0.000000186 0.000001021 0.000000507 31 6 0.000000183 0.000000838 0.000000365 32 1 0.000000709 -0.000000870 0.000000365 33 1 0.000000713 0.000000248 0.000000674 34 1 -0.000000120 -0.000000116 -0.000000099 35 1 0.000000044 0.000000741 0.000000236 36 1 -0.000000119 0.000000050 -0.000000093 37 1 -0.000000041 -0.000000609 -0.000000224 38 1 -0.000000194 -0.000001181 -0.000000467 39 1 -0.000000530 -0.000001098 -0.000000776 40 1 -0.000000409 -0.000000517 -0.000000491 41 1 -0.000000151 0.000000182 -0.000000072 42 1 0.000000104 0.000001074 0.000000382 43 1 0.000000317 0.000001251 0.000000629 44 1 0.000000434 0.000000366 0.000000498 45 1 0.000000328 -0.000000010 0.000000322 46 1 -0.000000478 0.000000470 -0.000000281 47 1 -0.000000492 0.000000850 -0.000000195 48 1 -0.000000400 0.000000873 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000031 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 62 DE= -1.46D-11 DEPred=-2.11D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00249 0.00288 0.00374 0.00428 0.00736 Eigenvalues --- 0.00917 0.00996 0.01328 0.01547 0.01645 Eigenvalues --- 0.01822 0.01916 0.02033 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02221 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02274 Eigenvalues --- 0.02295 0.02300 0.02310 0.02342 0.02459 Eigenvalues --- 0.02514 0.02567 0.03074 0.03294 0.04385 Eigenvalues --- 0.04767 0.04967 0.05197 0.05457 0.05529 Eigenvalues --- 0.05614 0.05974 0.06706 0.06871 0.07339 Eigenvalues --- 0.07499 0.08514 0.08600 0.09547 0.12693 Eigenvalues --- 0.15353 0.15549 0.15796 0.15950 0.15989 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16024 0.16045 0.16272 0.17326 0.17773 Eigenvalues --- 0.18897 0.19390 0.21125 0.22029 0.22118 Eigenvalues --- 0.22745 0.23057 0.23295 0.23427 0.23736 Eigenvalues --- 0.24126 0.24464 0.24705 0.24971 0.25002 Eigenvalues --- 0.25187 0.25522 0.25760 0.25905 0.26765 Eigenvalues --- 0.28125 0.29421 0.29642 0.30260 0.30751 Eigenvalues --- 0.32676 0.33366 0.34038 0.34577 0.34687 Eigenvalues --- 0.34741 0.34927 0.34972 0.35119 0.35515 Eigenvalues --- 0.35537 0.35572 0.35600 0.35610 0.35687 Eigenvalues --- 0.35817 0.35966 0.36046 0.36305 0.36447 Eigenvalues --- 0.38551 0.40480 0.40627 0.42691 0.42741 Eigenvalues --- 0.43268 0.43659 0.46080 0.46121 0.46502 Eigenvalues --- 0.47235 0.47285 0.47541 0.47748 0.47915 Eigenvalues --- 0.48416 0.48749 0.50018 0.51647 0.52293 Eigenvalues --- 0.52875 0.53094 0.54032 0.55995 0.59936 Eigenvalues --- 0.64494 0.67066 1.30596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.19818873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49494790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 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0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 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0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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=-6.676371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926582 6.672192 2 9 0 -1.993573 10.817250 2.821836 3 9 0 2.363530 9.382175 -0.058469 4 8 0 1.085028 8.419788 4.465495 5 7 0 1.126399 11.195081 5.090716 6 7 0 2.138382 10.916525 5.943549 7 7 0 2.709322 12.614127 4.570787 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767691 4.254648 11.992279 10 6 0 3.059568 11.790688 5.592815 11 6 0 1.488265 12.206430 4.283107 12 6 0 -0.102285 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366105 7.115848 3.443471 16 6 0 -1.476986 7.878973 5.802319 17 6 0 -2.193312 7.229882 8.033596 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984737 4.723076 11.280297 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114412 6.372612 10.060452 22 6 0 0.817942 5.811152 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264762 5.363733 9.025172 25 6 0 1.323245 5.924365 8.178956 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963408 28 6 0 1.279848 9.738285 0.655707 29 6 0 0.315427 10.527906 0.056547 30 6 0 -0.796427 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015573 11.841445 6.094855 33 1 0 0.838750 12.610026 3.519910 34 1 0 0.919197 7.979469 5.321641 35 1 0 -2.207798 8.972053 4.139021 36 1 0 -2.743529 7.004402 8.934282 37 1 0 -1.027643 6.783510 10.475233 38 1 0 0.628484 5.771621 11.980926 39 1 0 3.192438 4.969925 8.626572 40 1 0 1.512518 5.966309 7.113629 41 1 0 1.953112 8.681983 2.395788 42 1 0 0.435088 10.851229 -0.970228 43 1 0 -1.586104 11.502923 0.395115 44 1 0 -0.929095 11.081864 4.838016 45 1 0 -0.242569 10.104484 6.144841 46 1 0 -0.482469 6.499393 3.616566 47 1 0 -2.255741 6.510067 3.627330 48 1 0 -1.374959 7.425219 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479514 3.876183 5.597431 2.845148 0.000000 6 N 5.970058 5.179575 6.199124 3.086728 1.352415 7 N 7.663384 5.329618 5.656421 4.499100 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372236 9 N 9.342498 12.663212 13.171322 9.010968 10.137929 10 C 7.248517 5.844668 6.182428 4.066033 2.084225 11 C 6.630741 4.023472 5.252788 3.812417 1.343877 12 C 4.117068 2.997208 5.824926 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698392 3.805328 5.595534 2.958521 5.056297 16 C 1.734964 4.217062 7.166451 2.939983 4.275578 17 C 1.718592 6.330209 9.533031 4.989462 5.950111 18 C 2.540229 6.337080 8.792239 4.087017 5.351447 19 C 8.188028 11.552839 12.274392 7.982236 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050213 21 C 4.700176 8.699633 10.843902 6.077263 7.035204 22 C 6.072747 9.922701 11.642652 6.961931 7.937289 23 C 6.758697 10.191703 11.229811 6.765847 7.979708 24 C 6.291634 9.292774 9.933286 5.614437 7.126039 25 C 4.977399 7.977490 8.994099 4.480366 6.111990 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704772 31 C 5.608283 1.357258 4.059555 3.682649 3.676432 32 H 8.034969 6.918921 6.829396 4.790683 3.126245 33 H 6.814273 3.423946 5.054580 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243082 10.611571 6.052374 6.878309 37 H 4.423931 8.705089 11.367145 6.577061 7.286623 38 H 6.769689 10.780654 12.688322 7.981411 8.782758 39 H 7.115333 9.735548 9.776757 5.801491 7.451400 40 H 4.919008 7.365039 7.989452 3.635233 5.619727 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505876 5.762696 5.431493 44 H 4.185145 2.295237 6.140512 3.358886 2.074062 45 H 3.535604 3.823142 6.767166 2.724136 2.043197 46 H 4.195027 4.643159 5.469554 2.620237 5.177940 47 H 3.434888 4.389691 6.570524 3.938311 5.960682 48 H 4.593032 3.474047 4.882166 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426930 0.000000 9 N 9.144527 11.228516 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911935 0.000000 11 C 2.200812 1.319075 5.662720 11.307429 2.087384 12 C 2.438696 3.602768 3.364969 10.019706 3.476148 13 C 3.302528 4.417278 2.968437 10.002863 4.296659 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742557 6.936211 3.180530 10.374220 6.786781 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059967 8.063309 2.302774 7.749629 7.372320 18 C 5.255853 7.376202 1.381629 6.857402 6.558250 19 C 8.219246 10.361566 6.488547 1.157307 9.072165 20 C 5.629146 7.863271 2.467351 5.383864 6.848488 21 C 6.532312 8.778747 3.729627 4.825811 7.706456 22 C 7.247115 9.492257 4.874526 3.504984 8.312769 23 C 7.167489 9.375362 5.086740 2.591423 8.141089 24 C 6.351840 8.520997 4.254074 3.506079 7.329293 25 C 5.530204 7.726125 2.875811 4.827494 6.642039 26 C 4.028882 4.377164 4.428327 11.341601 4.662742 27 C 4.402958 4.488232 5.190649 11.520691 4.788670 28 C 5.485125 5.063765 6.536612 12.836569 5.635140 29 C 6.175029 5.519186 7.206666 13.918821 6.306758 30 C 5.915145 5.425258 6.682979 13.780662 6.211380 31 C 4.909173 4.872596 5.357296 12.556623 5.437315 32 H 2.098146 2.150840 6.352810 9.612520 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240289 5.024777 1.926592 8.153872 4.379510 35 H 5.091814 6.134265 3.316792 10.937735 6.148444 36 H 6.934136 8.957828 3.345121 7.701200 8.231031 37 H 6.902296 9.100741 4.065607 5.629547 8.100316 38 H 8.074636 10.298541 5.830891 3.486540 9.107541 39 H 6.608457 8.666985 4.894244 3.488627 7.466200 40 H 5.124981 7.217470 2.531491 5.640640 6.215274 41 H 4.196917 4.556779 4.942401 10.723182 4.594483 42 H 7.120799 6.243621 8.279354 14.921384 7.130499 43 H 6.708262 6.092759 7.438249 14.686553 6.977189 44 H 3.264806 3.956934 4.075645 10.947793 4.120872 45 H 2.523659 4.182059 2.755778 9.192132 3.748616 46 H 5.638684 6.963335 3.005661 9.656878 6.667037 47 H 6.640035 7.924741 3.473646 10.551825 7.746006 48 H 6.091833 6.952068 4.187242 11.338774 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237831 4.808631 4.825707 3.916773 4.665460 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353776 8.949647 8.925086 8.920533 9.277447 20 C 7.387539 5.362552 5.286355 4.937425 5.489191 21 C 8.365388 6.396208 6.523608 6.143407 6.775217 22 C 9.237254 7.470447 7.587999 7.340626 7.892494 23 C 9.237448 7.659375 7.622366 7.539139 7.942407 24 C 8.361377 6.822380 6.598002 6.600064 6.885382 25 C 7.393863 5.630903 5.346542 5.240360 5.574680 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733262 3.583270 2.536151 3.621077 3.663088 28 C 4.392403 4.718428 3.805988 4.763872 4.652942 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389714 2.661075 1.930696 2.485964 3.081553 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161042 5.769747 5.885204 4.952577 5.662042 37 H 8.606990 6.548217 6.812036 6.305742 7.047743 38 H 10.069876 8.328725 8.547220 8.269709 8.869807 39 H 8.610279 7.278866 6.939968 7.076447 7.228405 40 H 6.852120 5.148919 4.634687 4.618812 4.803954 41 H 4.024895 3.829149 2.732846 3.865113 3.816756 42 H 5.526597 6.122712 5.430972 6.168526 6.056245 43 H 5.006311 5.062278 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381049 28 C 6.127380 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860413 6.611952 11.482048 7.765374 32 H 6.779009 7.973423 7.071315 8.866939 7.150488 33 H 5.740635 7.649360 7.230130 11.270885 8.083602 34 H 2.445986 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630717 13.933065 10.621334 43 H 6.510206 8.773481 8.659130 13.614188 9.865132 44 H 3.389481 5.162145 5.012134 9.861808 6.124743 45 H 2.567880 3.954255 3.546389 8.108512 4.479401 46 H 2.769444 4.792781 4.198933 8.597068 5.102483 47 H 2.685320 4.465111 4.391718 9.445838 5.586993 48 H 3.436883 5.698993 5.407389 10.257710 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029012 7.928264 6.721066 27 C 8.705563 9.613120 9.370697 8.156621 7.073588 28 C 10.085680 10.994660 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531136 9.390518 30 C 10.317585 11.424337 11.447892 10.363322 9.135152 31 C 8.963805 10.093228 10.176065 9.142617 7.883903 32 H 7.917756 8.355844 8.079525 7.322079 6.826708 33 H 9.088044 10.045295 10.103820 9.211416 8.163303 34 H 5.109468 5.999508 5.842554 4.729563 3.542734 35 H 6.797257 8.065739 8.394294 7.543092 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686971 7.420017 6.437874 42 H 11.917879 12.915120 12.748393 11.548521 10.429304 43 H 11.041046 12.199887 12.307099 11.269282 10.008637 44 H 7.079167 8.231559 8.542484 7.773675 6.544824 45 H 5.410665 6.504528 6.799881 6.087506 4.905384 46 H 6.455633 7.444959 7.325065 6.171711 4.940310 47 H 6.781537 7.939880 8.095311 7.133423 5.819750 48 H 7.837391 8.942276 8.944820 7.837685 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441413 7.202613 7.212400 33 H 3.159436 3.675147 4.079844 4.074798 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332941 9.145102 10.510866 11.152281 10.504648 38 H 10.048685 10.634204 12.017457 12.841771 12.370600 39 H 8.152586 8.197116 9.483140 10.611959 10.585452 40 H 5.907103 6.143079 7.482425 8.487850 8.324928 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649364 4.728939 5.435006 5.218837 47 H 4.008403 4.724706 5.634920 5.958560 5.406877 48 H 2.672288 3.194734 3.928173 4.238162 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010016 4.969382 0.000000 35 H 2.826930 7.126644 4.785353 3.487393 0.000000 36 H 7.859428 8.783211 8.577364 5.236172 5.210872 37 H 9.129107 8.378809 9.263273 5.637377 6.806620 38 H 11.024137 9.108291 10.881029 7.021766 8.932118 39 H 9.440380 7.369188 9.486253 5.014734 8.081937 40 H 7.132111 6.466870 7.583387 2.759722 5.632366 41 H 3.363346 5.283847 4.234970 3.181685 4.520639 42 H 3.383818 7.982217 4.839178 6.933179 6.051493 43 H 2.132395 7.998777 4.107304 6.554534 4.561649 44 H 2.797582 5.158135 2.682901 3.643478 2.564172 45 H 4.097904 4.599054 3.786457 2.557937 3.027844 46 H 4.243008 7.410250 6.252583 2.657550 3.060027 47 H 4.430190 8.593117 6.840828 3.887167 2.515055 48 H 3.071196 7.888894 5.748351 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818534 10.104441 7.357852 5.461413 42 H 11.090581 12.234561 13.913023 11.588412 9.506421 43 H 9.720787 11.144215 13.114238 11.544324 9.240887 44 H 6.057827 7.089696 9.035813 8.288305 6.108093 45 H 4.862745 5.513393 7.320678 6.657474 4.598192 46 H 5.800477 6.886163 8.469143 6.398779 4.061231 47 H 5.352200 6.962526 8.868293 7.552954 5.162338 48 H 6.692196 8.111071 9.929696 8.105340 5.719446 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763450 4.409807 47 H 4.893706 6.871956 5.985335 4.911933 4.828101 48 H 3.557458 5.133455 4.547525 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713616394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000008 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3290 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1364 252. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000511 0.000000076 2 9 0.000000268 0.000000932 0.000000519 3 9 -0.000000162 0.000000544 0.000000040 4 8 -0.000000136 0.000000023 -0.000000064 5 7 0.000000591 -0.000000229 0.000000270 6 7 0.000000453 -0.000000314 0.000000466 7 7 0.000000837 -0.000000378 0.000000395 8 7 -0.000000209 -0.000000106 -0.000000024 9 7 -0.000000389 -0.000001886 -0.000000836 10 6 0.000000635 -0.000000661 0.000000443 11 6 0.000000597 0.000000133 0.000000677 12 6 0.000000330 0.000000075 0.000000343 13 6 0.000000148 0.000000394 0.000000142 14 6 -0.000000088 0.000000452 0.000000055 15 6 -0.000000380 0.000000666 -0.000000170 16 6 -0.000000125 0.000000334 0.000000010 17 6 -0.000000022 0.000000090 -0.000000051 18 6 -0.000000144 -0.000000127 -0.000000284 19 6 -0.000000733 -0.000001336 -0.000001073 20 6 -0.000000252 -0.000000491 -0.000000409 21 6 -0.000000111 -0.000000692 -0.000000318 22 6 -0.000000019 -0.000001093 -0.000000533 23 6 -0.000000349 -0.000001207 -0.000000561 24 6 -0.000000507 -0.000001022 -0.000000503 25 6 -0.000000348 -0.000000709 -0.000000457 26 6 0.000000086 0.000000488 0.000000225 27 6 -0.000000063 0.000000450 0.000000089 28 6 -0.000000021 0.000000618 0.000000156 29 6 0.000000093 0.000000925 0.000000345 30 6 0.000000217 0.000001022 0.000000433 31 6 0.000000252 0.000000781 0.000000409 32 1 0.000000708 -0.000000840 0.000000350 33 1 0.000000736 0.000000207 0.000000663 34 1 -0.000000126 -0.000000083 -0.000000149 35 1 -0.000000002 0.000000747 0.000000224 36 1 -0.000000117 0.000000040 -0.000000063 37 1 -0.000000079 -0.000000522 -0.000000203 38 1 -0.000000175 -0.000001125 -0.000000527 39 1 -0.000000582 -0.000001150 -0.000000783 40 1 -0.000000446 -0.000000551 -0.000000505 41 1 -0.000000142 0.000000208 -0.000000065 42 1 0.000000096 0.000001073 0.000000396 43 1 0.000000300 0.000001246 0.000000609 44 1 0.000000521 0.000000357 0.000000529 45 1 0.000000384 0.000000018 0.000000284 46 1 -0.000000533 0.000000489 -0.000000300 47 1 -0.000000522 0.000000832 -0.000000192 48 1 -0.000000400 0.000000864 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000071 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 63 DE= -1.23D-11 DEPred=-6.68D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00214 0.00251 0.00301 0.00402 0.00708 Eigenvalues --- 0.00911 0.00994 0.01325 0.01532 0.01652 Eigenvalues --- 0.01821 0.01922 0.02033 0.02122 0.02126 Eigenvalues --- 0.02176 0.02189 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02274 Eigenvalues --- 0.02293 0.02300 0.02304 0.02341 0.02463 Eigenvalues --- 0.02513 0.02570 0.03075 0.03294 0.04383 Eigenvalues --- 0.04757 0.04941 0.05197 0.05467 0.05526 Eigenvalues --- 0.05613 0.05968 0.06706 0.06849 0.07255 Eigenvalues --- 0.07320 0.08509 0.08583 0.09542 0.12709 Eigenvalues --- 0.15323 0.15562 0.15796 0.15947 0.15990 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16024 0.16051 0.16264 0.17302 0.17839 Eigenvalues --- 0.18924 0.19376 0.21063 0.22028 0.22099 Eigenvalues --- 0.22671 0.23048 0.23276 0.23416 0.23732 Eigenvalues --- 0.24128 0.24462 0.24718 0.24972 0.25000 Eigenvalues --- 0.25180 0.25498 0.25756 0.25905 0.26768 Eigenvalues --- 0.28224 0.29399 0.29624 0.30271 0.31083 Eigenvalues --- 0.32651 0.33337 0.34035 0.34588 0.34681 Eigenvalues --- 0.34734 0.34954 0.35003 0.35131 0.35515 Eigenvalues --- 0.35540 0.35572 0.35599 0.35610 0.35700 Eigenvalues --- 0.35820 0.35978 0.36044 0.36309 0.36433 Eigenvalues --- 0.38606 0.40631 0.40942 0.42713 0.42874 Eigenvalues --- 0.43256 0.43684 0.46030 0.46111 0.46562 Eigenvalues --- 0.47233 0.47297 0.47543 0.47752 0.47987 Eigenvalues --- 0.48388 0.48741 0.50126 0.51637 0.52269 Eigenvalues --- 0.52873 0.53100 0.54046 0.55993 0.59946 Eigenvalues --- 0.64429 0.67038 1.30840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.32527128D-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: 0.27353 0.72647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 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2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.241968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926596 6.672198 2 9 0 -1.993577 10.817243 2.821830 3 9 0 2.363538 9.382180 -0.058464 4 8 0 1.085030 8.419795 4.465499 5 7 0 1.126391 11.195088 5.090716 6 7 0 2.138370 10.916538 5.943556 7 7 0 2.709314 12.614134 4.570788 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767687 4.254627 11.992271 10 6 0 3.059556 11.790701 5.592822 11 6 0 1.488259 12.206433 4.283104 12 6 0 -0.102290 10.427910 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366096 7.115844 3.443474 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193307 7.229896 8.033601 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984734 4.723060 11.280290 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114402 6.372627 10.060453 22 6 0 0.817951 5.811162 10.914694 23 6 0 2.013823 5.303018 10.398436 24 6 0 2.264751 5.363707 9.025166 25 6 0 1.323236 5.924344 8.178951 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297964 1.963411 28 6 0 1.279853 9.738287 0.655709 29 6 0 0.315430 10.527903 0.056546 30 6 0 -0.796428 10.886761 0.807890 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015559 11.841463 6.094867 33 1 0 0.838747 12.610024 3.519902 34 1 0 0.919198 7.979473 5.321643 35 1 0 -2.207798 8.972047 4.139017 36 1 0 -2.743523 7.004422 8.934290 37 1 0 -1.027624 6.783541 10.475237 38 1 0 0.628500 5.771643 11.980928 39 1 0 3.192419 4.969883 8.626562 40 1 0 1.512502 5.966277 7.113622 41 1 0 1.953117 8.681991 2.395793 42 1 0 0.435092 10.851225 -0.970229 43 1 0 -1.586106 11.502913 0.395108 44 1 0 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6.330206 9.533031 4.989460 5.950102 18 C 2.540229 6.337080 8.792238 4.087016 5.351445 19 C 8.188027 11.552844 12.274389 7.982237 9.146114 20 C 3.985085 7.619670 9.494322 4.760996 6.050216 21 C 4.700176 8.699631 10.843896 6.077257 7.035196 22 C 6.072748 9.922701 11.642646 6.961926 7.937286 23 C 6.758696 10.191707 11.229809 6.765847 7.979718 24 C 6.291633 9.292781 9.933288 5.614443 7.126062 25 C 4.977398 7.977497 8.994102 4.480373 6.112011 26 C 5.272501 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704774 31 C 5.608279 1.357258 4.059555 3.682649 3.676434 32 H 8.034954 6.918924 6.829401 4.790683 3.126245 33 H 6.814263 3.423950 5.054569 4.302654 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277195 6.219659 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052371 6.878297 37 H 4.423933 8.705083 11.367136 6.577051 7.286604 38 H 6.769690 10.780651 12.688313 7.981403 8.782748 39 H 7.115331 9.735558 9.776763 5.801502 7.451433 40 H 4.919006 7.365049 7.989460 3.635250 5.619759 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357139 2.554438 4.505876 5.762696 5.431495 44 H 4.185134 2.295238 6.140511 3.358886 2.074062 45 H 3.535590 3.823142 6.767166 2.724136 2.043196 46 H 4.195035 4.643159 5.469557 2.620237 5.177939 47 H 3.434901 4.389691 6.570525 3.938311 5.960682 48 H 4.593039 3.474048 4.882167 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144543 11.228531 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911952 0.000000 11 C 2.200812 1.319075 5.662723 11.307442 2.087384 12 C 2.438696 3.602768 3.364974 10.019717 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936210 3.180525 10.374209 6.786781 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059954 8.063299 2.302774 7.749628 7.372307 18 C 5.255849 7.376199 1.381629 6.857402 6.558246 19 C 8.219260 10.361579 6.488546 1.157307 9.072179 20 C 5.629149 7.863273 2.467350 5.383864 6.848490 21 C 6.532300 8.778736 3.729625 4.825811 7.706443 22 C 7.247109 9.492251 4.874525 3.504984 8.312761 23 C 7.167501 9.375372 5.086739 2.591423 8.141100 24 C 6.351867 8.521021 4.254074 3.506078 7.329321 25 C 5.530229 7.726147 2.875812 4.827494 6.642064 26 C 4.028886 4.377164 4.428328 11.341603 4.662744 27 C 4.402962 4.488229 5.190649 11.520690 4.788672 28 C 5.485130 5.063764 6.536612 12.836567 5.635143 29 C 6.175033 5.519187 7.206666 13.918822 6.306762 30 C 5.915149 5.425260 6.682980 13.780664 6.211385 31 C 4.909176 4.872598 5.357297 12.556626 5.437318 32 H 2.098146 2.150840 6.352813 9.612538 1.081002 33 H 3.229708 2.145554 6.158303 12.254484 3.146472 34 H 3.240294 5.024777 1.926592 8.153873 4.379513 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934120 8.957815 3.345121 7.701200 8.231015 37 H 6.902269 9.100717 4.065605 5.629547 8.100289 38 H 8.074621 10.298527 5.830890 3.486540 9.107524 39 H 6.608498 8.667022 4.894244 3.488626 7.466243 40 H 5.125022 7.217505 2.531493 5.640640 6.215314 41 H 4.196920 4.556774 4.942401 10.723180 4.594484 42 H 7.120804 6.243622 8.279354 14.921383 7.130503 43 H 6.708266 6.092763 7.438250 14.686556 6.977194 44 H 3.264805 3.956935 4.075650 10.947805 4.120872 45 H 2.523656 4.182058 2.755784 9.192145 3.748615 46 H 5.638685 6.963333 3.005653 9.656864 6.667037 47 H 6.640035 7.924740 3.473640 10.551812 7.746006 48 H 6.091835 6.952067 4.187238 11.338763 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506890 2.481697 17 C 7.237823 4.808623 4.825704 3.916773 4.665464 18 C 6.683507 4.390950 4.276058 3.673052 4.351095 19 C 10.353788 8.949657 8.925089 8.920532 9.277437 20 C 7.387542 5.362556 5.286355 4.937424 5.489186 21 C 8.365380 6.396203 6.523604 6.143406 6.775214 22 C 9.237250 7.470446 7.587996 7.340624 7.892489 23 C 9.237458 7.659384 7.622368 7.539138 7.942398 24 C 8.361398 6.822398 6.598010 6.600063 6.885370 25 C 7.393883 5.630920 5.346549 5.240359 5.574668 26 C 3.312232 2.515427 1.525467 2.537261 2.998427 27 C 3.733258 3.583269 2.536151 3.621077 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389713 2.661078 1.930696 2.485963 3.081549 35 H 4.913538 2.739266 2.163947 1.091797 2.153539 36 H 8.161031 5.769738 5.885201 4.952577 5.662047 37 H 8.606971 6.548203 6.812027 6.305739 7.047743 38 H 10.069866 8.328719 8.547215 8.269707 8.869803 39 H 8.610311 7.278890 6.939980 7.076447 7.228390 40 H 6.852151 5.148945 4.634701 4.618812 4.803938 41 H 4.024889 3.829149 2.732846 3.865113 3.816757 42 H 5.526596 6.122712 5.430972 6.168526 6.056247 43 H 5.006314 5.062278 4.689683 5.088592 5.346710 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074398 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611952 11.482051 7.765374 32 H 6.779006 7.973409 7.071311 8.866954 7.150490 33 H 5.740634 7.649354 7.230129 11.270896 8.083606 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783511 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773479 8.659130 13.614190 9.865133 44 H 3.389480 5.162139 5.012134 9.861819 6.124748 45 H 2.567878 3.954245 3.546389 8.108524 4.479406 46 H 2.769444 4.792784 4.198930 8.597054 5.102475 47 H 2.685321 4.465117 4.391716 9.445825 5.586987 48 H 3.436883 5.698996 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073292 9.029014 7.928270 6.721072 27 C 8.705557 9.613115 9.370696 8.156625 7.073593 28 C 10.085674 10.994655 10.729913 9.494987 8.434881 29 C 10.841090 11.849032 11.710621 10.531140 9.390522 30 C 10.317582 11.424334 11.447893 10.363327 9.135157 31 C 8.963802 10.093226 10.176067 9.142623 7.883909 32 H 7.917741 8.355834 8.079536 7.322110 6.826735 33 H 9.088038 10.045293 10.103829 9.211435 8.163320 34 H 5.109463 5.999504 5.842554 4.729570 3.542741 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686969 7.420020 6.437879 42 H 11.917874 12.915116 12.748393 11.548524 10.429307 43 H 11.041043 12.199886 12.307101 11.269287 10.008642 44 H 7.079164 8.231560 8.542494 7.773693 6.544840 45 H 5.410661 6.504528 6.799892 6.087526 4.905404 46 H 6.455628 7.444951 7.325052 6.171695 4.940294 47 H 6.781536 7.939876 8.095300 7.133407 5.819734 48 H 7.837388 8.942271 8.944810 7.837673 6.554630 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441418 7.202618 7.212405 33 H 3.159431 3.675138 4.079834 4.074791 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988413 5.045189 4.093226 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332933 9.145092 10.510857 11.152273 10.504640 38 H 10.048679 10.634197 12.017450 12.841764 12.370595 39 H 8.152596 8.197125 9.483148 10.611967 10.585461 40 H 5.907114 6.143090 7.482434 8.487859 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969381 0.000000 35 H 2.826929 7.126644 4.785355 3.487392 0.000000 36 H 7.859425 8.783193 8.577356 5.236169 5.210872 37 H 9.129100 8.378778 9.263258 5.637367 6.806619 38 H 11.024133 9.108271 10.881021 7.021759 8.932118 39 H 9.440390 7.369237 9.486280 5.014745 8.081938 40 H 7.132121 6.466913 7.583413 2.759739 5.632367 41 H 3.363346 5.283850 4.234960 3.181685 4.520639 42 H 3.383818 7.982223 4.839172 6.933178 6.051493 43 H 2.132396 7.998782 4.107304 6.554534 4.561648 44 H 2.797582 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243010 7.410251 6.252580 2.657545 3.060027 47 H 4.430190 8.593117 6.840826 3.887163 2.515055 48 H 3.071197 7.888895 5.748349 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818523 10.104432 7.357860 5.461425 42 H 11.090580 12.234553 13.913016 11.588418 9.506428 43 H 9.720784 11.144208 13.114235 11.544333 9.240895 44 H 6.057818 7.089684 9.035809 8.288329 6.108116 45 H 4.862734 5.513379 7.320673 6.657501 4.598221 46 H 5.800481 6.886162 8.469137 6.398759 4.061211 47 H 5.352209 6.962532 8.868293 7.552932 5.162315 48 H 6.692201 8.111071 9.929692 8.105325 5.719432 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186170 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893707 6.871958 5.985336 4.911934 4.828101 48 H 3.557459 5.133457 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713646548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3625 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000455 0.000000115 2 9 0.000000335 0.000000921 0.000000512 3 9 -0.000000137 0.000000522 0.000000024 4 8 -0.000000066 0.000000019 -0.000000075 5 7 0.000000570 -0.000000155 0.000000374 6 7 0.000000448 -0.000000440 0.000000334 7 7 0.000000832 -0.000000382 0.000000529 8 7 -0.000000195 0.000000038 -0.000000204 9 7 -0.000000496 -0.000001799 -0.000000932 10 6 0.000000664 -0.000000530 0.000000345 11 6 0.000000624 0.000000017 0.000000660 12 6 0.000000418 0.000000189 0.000000352 13 6 0.000000005 0.000000236 0.000000151 14 6 -0.000000093 0.000000551 0.000000059 15 6 -0.000000416 0.000000683 -0.000000140 16 6 -0.000000026 0.000000276 0.000000012 17 6 -0.000000139 0.000000069 -0.000000076 18 6 -0.000000196 -0.000000145 -0.000000175 19 6 -0.000000428 -0.000001537 -0.000000791 20 6 -0.000000233 -0.000000515 -0.000000317 21 6 -0.000000180 -0.000000707 -0.000000327 22 6 -0.000000276 -0.000001017 -0.000000499 23 6 -0.000000336 -0.000001192 -0.000000648 24 6 -0.000000425 -0.000000990 -0.000000645 25 6 -0.000000357 -0.000000650 -0.000000510 26 6 0.000000082 0.000000529 0.000000196 27 6 -0.000000025 0.000000415 0.000000076 28 6 -0.000000046 0.000000636 0.000000144 29 6 0.000000095 0.000000921 0.000000348 30 6 0.000000217 0.000001020 0.000000478 31 6 0.000000148 0.000000847 0.000000387 32 1 0.000000708 -0.000000865 0.000000353 33 1 0.000000713 0.000000236 0.000000663 34 1 -0.000000131 -0.000000095 -0.000000122 35 1 0.000000028 0.000000744 0.000000231 36 1 -0.000000108 0.000000036 -0.000000084 37 1 -0.000000057 -0.000000591 -0.000000220 38 1 -0.000000185 -0.000001175 -0.000000480 39 1 -0.000000535 -0.000001109 -0.000000773 40 1 -0.000000418 -0.000000516 -0.000000503 41 1 -0.000000144 0.000000187 -0.000000064 42 1 0.000000102 0.000001074 0.000000390 43 1 0.000000315 0.000001251 0.000000621 44 1 0.000000484 0.000000355 0.000000511 45 1 0.000000352 -0.000000001 0.000000305 46 1 -0.000000513 0.000000478 -0.000000297 47 1 -0.000000512 0.000000837 -0.000000195 48 1 -0.000000401 0.000000867 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 64 DE= -1.64D-11 DEPred=-2.24D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00247 0.00287 0.00375 0.00423 0.00718 Eigenvalues --- 0.00907 0.00995 0.01311 0.01544 0.01644 Eigenvalues --- 0.01822 0.01921 0.02034 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02275 Eigenvalues --- 0.02294 0.02300 0.02311 0.02339 0.02469 Eigenvalues --- 0.02513 0.02569 0.03094 0.03291 0.04368 Eigenvalues --- 0.04766 0.04958 0.05198 0.05453 0.05527 Eigenvalues --- 0.05613 0.05975 0.06703 0.06847 0.07302 Eigenvalues --- 0.07395 0.08511 0.08596 0.09539 0.12656 Eigenvalues --- 0.15327 0.15509 0.15786 0.15939 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16025 0.16045 0.16265 0.17322 0.17760 Eigenvalues --- 0.18877 0.19375 0.21124 0.22012 0.22069 Eigenvalues --- 0.22716 0.23047 0.23269 0.23434 0.23732 Eigenvalues --- 0.24106 0.24439 0.24701 0.24964 0.25001 Eigenvalues --- 0.25179 0.25485 0.25745 0.25892 0.26690 Eigenvalues --- 0.28131 0.29441 0.29652 0.30266 0.30806 Eigenvalues --- 0.32667 0.33344 0.34030 0.34579 0.34685 Eigenvalues --- 0.34738 0.34921 0.34964 0.35125 0.35517 Eigenvalues --- 0.35538 0.35572 0.35599 0.35609 0.35692 Eigenvalues --- 0.35821 0.35966 0.36035 0.36305 0.36411 Eigenvalues --- 0.38535 0.40600 0.40715 0.42735 0.42814 Eigenvalues --- 0.43227 0.43638 0.46042 0.46118 0.46523 Eigenvalues --- 0.47235 0.47269 0.47554 0.47724 0.47896 Eigenvalues --- 0.48407 0.48729 0.49994 0.51582 0.52275 Eigenvalues --- 0.52875 0.53066 0.54038 0.55986 0.59896 Eigenvalues --- 0.64431 0.67046 1.30680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.92040300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47101941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 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R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.317564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926582 6.672193 2 9 0 -1.993573 10.817250 2.821835 3 9 0 2.363531 9.382175 -0.058468 4 8 0 1.085028 8.419788 4.465495 5 7 0 1.126398 11.195081 5.090716 6 7 0 2.138381 10.916525 5.943550 7 7 0 2.709323 12.614126 4.570786 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767691 4.254649 11.992279 10 6 0 3.059568 11.790687 5.592815 11 6 0 1.488265 12.206429 4.283107 12 6 0 -0.102285 10.427906 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366106 7.115848 3.443471 16 6 0 -1.476986 7.878973 5.802319 17 6 0 -2.193312 7.229882 8.033596 18 6 0 -0.873916 7.013862 7.765438 19 6 0 2.984737 4.723077 11.280297 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114412 6.372612 10.060452 22 6 0 0.817942 5.811152 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264762 5.363733 9.025172 25 6 0 1.323245 5.924364 8.178956 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297961 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315428 10.527907 0.056547 30 6 0 -0.796427 10.886768 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015573 11.841444 6.094854 33 1 0 0.838750 12.610026 3.519910 34 1 0 0.919196 7.979469 5.321640 35 1 0 -2.207798 8.972053 4.139021 36 1 0 -2.743529 7.004403 8.934282 37 1 0 -1.027643 6.783510 10.475233 38 1 0 0.628484 5.771621 11.980926 39 1 0 3.192438 4.969925 8.626572 40 1 0 1.512518 5.966308 7.113629 41 1 0 1.953112 8.681984 2.395788 42 1 0 0.435089 10.851229 -0.970227 43 1 0 -1.586104 11.502923 0.395114 44 1 0 -0.929096 11.081864 4.838016 45 1 0 -0.242569 10.104483 6.144841 46 1 0 -0.482469 6.499393 3.616566 47 1 0 -2.255741 6.510066 3.627329 48 1 0 -1.374959 7.425219 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479514 3.876184 5.597430 2.845148 0.000000 6 N 5.970058 5.179576 6.199124 3.086729 1.352415 7 N 7.663384 5.329617 5.656418 4.499099 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372236 9 N 9.342498 12.663212 13.171321 9.010968 10.137929 10 C 7.248516 5.844668 6.182426 4.066032 2.084225 11 C 6.630741 4.023472 5.252788 3.812417 1.343877 12 C 4.117067 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698392 3.805329 5.595535 2.958521 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533031 4.989462 5.950111 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982236 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050213 21 C 4.700176 8.699633 10.843902 6.077263 7.035203 22 C 6.072747 9.922701 11.642652 6.961931 7.937289 23 C 6.758697 10.191703 11.229811 6.765847 7.979708 24 C 6.291634 9.292775 9.933286 5.614437 7.126039 25 C 4.977399 7.977491 8.994099 4.480366 6.111990 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704772 31 C 5.608283 1.357258 4.059555 3.682649 3.676432 32 H 8.034969 6.918921 6.829394 4.790682 3.126245 33 H 6.814272 3.423946 5.054579 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243083 10.611571 6.052374 6.878308 37 H 4.423931 8.705089 11.367145 6.577061 7.286623 38 H 6.769689 10.780654 12.688322 7.981411 8.782757 39 H 7.115333 9.735548 9.776757 5.801491 7.451401 40 H 4.919008 7.365040 7.989452 3.635234 5.619727 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431492 44 H 4.185145 2.295238 6.140513 3.358886 2.074062 45 H 3.535604 3.823143 6.767166 2.724136 2.043197 46 H 4.195027 4.643159 5.469555 2.620237 5.177940 47 H 3.434888 4.389691 6.570525 3.938311 5.960682 48 H 4.593032 3.474047 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144527 11.228515 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911935 0.000000 11 C 2.200812 1.319075 5.662720 11.307428 2.087384 12 C 2.438696 3.602768 3.364969 10.019706 3.476148 13 C 3.302529 4.417277 2.968437 10.002863 4.296658 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936210 3.180530 10.374221 6.786780 16 C 4.724146 6.439218 1.300447 8.885830 5.993807 17 C 6.059966 8.063309 2.302774 7.749629 7.372320 18 C 5.255852 7.376201 1.381629 6.857402 6.558250 19 C 8.219245 10.361566 6.488547 1.157307 9.072165 20 C 5.629146 7.863271 2.467351 5.383864 6.848488 21 C 6.532312 8.778747 3.729627 4.825811 7.706456 22 C 7.247114 9.492257 4.874526 3.504984 8.312769 23 C 7.167489 9.375361 5.086740 2.591423 8.141088 24 C 6.351840 8.520997 4.254074 3.506079 7.329293 25 C 5.530204 7.726125 2.875811 4.827494 6.642039 26 C 4.028883 4.377162 4.428327 11.341601 4.662741 27 C 4.402958 4.488229 5.190649 11.520690 4.788669 28 C 5.485125 5.063763 6.536613 12.836568 5.635138 29 C 6.175029 5.519184 7.206667 13.918821 6.306757 30 C 5.915145 5.425256 6.682979 13.780662 6.211379 31 C 4.909173 4.872595 5.357296 12.556623 5.437314 32 H 2.098146 2.150840 6.352810 9.612519 1.081002 33 H 3.229708 2.145554 6.158300 12.254471 3.146472 34 H 3.240290 5.024776 1.926592 8.153872 4.379510 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934135 8.957828 3.345121 7.701200 8.231030 37 H 6.902295 9.100741 4.065607 5.629547 8.100316 38 H 8.074635 10.298540 5.830891 3.486540 9.107540 39 H 6.608457 8.666984 4.894244 3.488627 7.466200 40 H 5.124982 7.217470 2.531491 5.640639 6.215274 41 H 4.196917 4.556776 4.942401 10.723182 4.594481 42 H 7.120799 6.243618 8.279354 14.921384 7.130497 43 H 6.708262 6.092757 7.438249 14.686553 6.977189 44 H 3.264806 3.956934 4.075645 10.947792 4.120872 45 H 2.523658 4.182059 2.755778 9.192131 3.748616 46 H 5.638685 6.963334 3.005661 9.656879 6.667037 47 H 6.640035 7.924740 3.473646 10.551826 7.746005 48 H 6.091834 6.952067 4.187243 11.338775 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237831 4.808630 4.825707 3.916773 4.665461 18 C 6.683508 4.390950 4.276058 3.673053 4.351097 19 C 10.353776 8.949647 8.925086 8.920533 9.277448 20 C 7.387539 5.362552 5.286355 4.937425 5.489192 21 C 8.365387 6.396208 6.523608 6.143408 6.775217 22 C 9.237254 7.470446 7.587999 7.340626 7.892495 23 C 9.237448 7.659375 7.622366 7.539139 7.942408 24 C 8.361377 6.822380 6.598002 6.600064 6.885383 25 C 7.393863 5.630903 5.346542 5.240360 5.574680 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733262 3.583270 2.536151 3.621077 3.663089 28 C 4.392402 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389714 2.661075 1.930696 2.485964 3.081553 35 H 4.913536 2.739265 2.163947 1.091797 2.153540 36 H 8.161041 5.769746 5.885204 4.952577 5.662043 37 H 8.606990 6.548217 6.812035 6.305742 7.047743 38 H 10.069876 8.328724 8.547220 8.269709 8.869807 39 H 8.610279 7.278866 6.939968 7.076447 7.228406 40 H 6.852121 5.148919 4.634687 4.618812 4.803954 41 H 4.024894 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430973 6.168526 6.056246 43 H 5.006311 5.062278 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381049 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779009 7.973423 7.071315 8.866938 7.150488 33 H 5.740635 7.649360 7.230130 11.270884 8.083602 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773482 8.659131 13.614188 9.865133 44 H 3.389480 5.162145 5.012133 9.861807 6.124742 45 H 2.567880 3.954254 3.546388 8.108511 4.479400 46 H 2.769444 4.792781 4.198934 8.597069 5.102483 47 H 2.685320 4.465111 4.391718 9.445838 5.586993 48 H 3.436883 5.698993 5.407389 10.257711 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029013 7.928265 6.721067 27 C 8.705562 9.613120 9.370697 8.156621 7.073588 28 C 10.085679 10.994660 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531136 9.390518 30 C 10.317585 11.424337 11.447892 10.363322 9.135152 31 C 8.963805 10.093229 10.176065 9.142618 7.883903 32 H 7.917756 8.355843 8.079524 7.322079 6.826708 33 H 9.088043 10.045295 10.103820 9.211416 8.163303 34 H 5.109468 5.999509 5.842554 4.729564 3.542734 35 H 6.797257 8.065739 8.394294 7.543092 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061018 8.686971 7.420017 6.437874 42 H 11.917879 12.915120 12.748393 11.548521 10.429304 43 H 11.041047 12.199887 12.307099 11.269282 10.008637 44 H 7.079166 8.231559 8.542484 7.773675 6.544824 45 H 5.410665 6.504527 6.799881 6.087506 4.905384 46 H 6.455634 7.444960 7.325066 6.171712 4.940310 47 H 6.781537 7.939880 8.095312 7.133424 5.819750 48 H 7.837391 8.942277 8.944820 7.837686 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441411 7.202611 7.212399 33 H 3.159436 3.675147 4.079843 4.074797 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045191 4.093227 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332941 9.145101 10.510866 11.152281 10.504648 38 H 10.048685 10.634204 12.017457 12.841771 12.370600 39 H 8.152587 8.197117 9.483140 10.611960 10.585453 40 H 5.907103 6.143080 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319674 3.649364 4.728940 5.435007 5.218837 47 H 4.008403 4.724707 5.634921 5.958560 5.406878 48 H 2.672289 3.194734 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010016 4.969382 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859428 8.783210 8.577363 5.236172 5.210872 37 H 9.129107 8.378809 9.263273 5.637377 6.806620 38 H 11.024137 9.108291 10.881028 7.021766 8.932118 39 H 9.440381 7.369187 9.486253 5.014734 8.081937 40 H 7.132112 6.466870 7.583387 2.759723 5.632366 41 H 3.363347 5.283845 4.234970 3.181685 4.520639 42 H 3.383818 7.982215 4.839178 6.933179 6.051494 43 H 2.132395 7.998776 4.107303 6.554534 4.561649 44 H 2.797583 5.158135 2.682901 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557937 3.027844 46 H 4.243009 7.410250 6.252583 2.657550 3.060027 47 H 4.430190 8.593116 6.840828 3.887166 2.515055 48 H 3.071197 7.888893 5.748351 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104441 7.357852 5.461413 42 H 11.090582 12.234561 13.913023 11.588412 9.506421 43 H 9.720787 11.144215 13.114239 11.544325 9.240887 44 H 6.057826 7.089695 9.035812 8.288305 6.108093 45 H 4.862745 5.513393 7.320677 6.657474 4.598192 46 H 5.800477 6.886164 8.469144 6.398780 4.061232 47 H 5.352201 6.962527 8.868294 7.552955 5.162338 48 H 6.692196 8.111071 9.929697 8.105341 5.719447 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763450 4.409808 47 H 4.893707 6.871957 5.985336 4.911933 4.828101 48 H 3.557459 5.133456 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713760958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000006 0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000497 0.000000050 2 9 0.000000268 0.000000926 0.000000544 3 9 -0.000000152 0.000000540 0.000000029 4 8 -0.000000128 0.000000020 -0.000000033 5 7 0.000000468 -0.000000063 0.000000418 6 7 0.000000616 -0.000000425 0.000000322 7 7 0.000000721 -0.000000271 0.000000566 8 7 -0.000000162 -0.000000127 -0.000000009 9 7 -0.000000497 -0.000001820 -0.000000935 10 6 0.000000665 -0.000000668 0.000000492 11 6 0.000000719 -0.000000035 0.000000415 12 6 0.000000258 0.000000077 0.000000345 13 6 0.000000181 0.000000389 0.000000094 14 6 -0.000000095 0.000000468 0.000000062 15 6 -0.000000373 0.000000690 -0.000000159 16 6 -0.000000245 0.000000398 -0.000000055 17 6 -0.000000003 0.000000086 -0.000000073 18 6 -0.000000127 -0.000000161 -0.000000165 19 6 -0.000000363 -0.000001555 -0.000000739 20 6 -0.000000248 -0.000000486 -0.000000426 21 6 -0.000000138 -0.000000665 -0.000000407 22 6 -0.000000218 -0.000001014 -0.000000451 23 6 -0.000000450 -0.000001150 -0.000000653 24 6 -0.000000467 -0.000001004 -0.000000730 25 6 -0.000000437 -0.000000667 -0.000000461 26 6 0.000000066 0.000000506 0.000000205 27 6 -0.000000109 0.000000457 0.000000118 28 6 -0.000000012 0.000000605 0.000000181 29 6 0.000000095 0.000000930 0.000000326 30 6 0.000000192 0.000001028 0.000000452 31 6 0.000000313 0.000000738 0.000000433 32 1 0.000000705 -0.000000836 0.000000351 33 1 0.000000734 0.000000201 0.000000673 34 1 -0.000000099 -0.000000089 -0.000000149 35 1 -0.000000007 0.000000736 0.000000220 36 1 -0.000000113 0.000000033 -0.000000070 37 1 -0.000000069 -0.000000542 -0.000000200 38 1 -0.000000163 -0.000001149 -0.000000489 39 1 -0.000000537 -0.000001158 -0.000000768 40 1 -0.000000431 -0.000000546 -0.000000493 41 1 -0.000000148 0.000000211 -0.000000074 42 1 0.000000097 0.000001075 0.000000387 43 1 0.000000298 0.000001252 0.000000605 44 1 0.000000498 0.000000367 0.000000519 45 1 0.000000381 0.000000012 0.000000293 46 1 -0.000000531 0.000000487 -0.000000301 47 1 -0.000000521 0.000000835 -0.000000189 48 1 -0.000000398 0.000000867 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000053 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 65 DE= 1.09D-11 DEPred=-3.32D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00261 0.00306 0.00404 0.00694 Eigenvalues --- 0.00901 0.00994 0.01306 0.01534 0.01650 Eigenvalues --- 0.01821 0.01927 0.02027 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02275 Eigenvalues --- 0.02293 0.02300 0.02307 0.02338 0.02468 Eigenvalues --- 0.02511 0.02576 0.03097 0.03289 0.04381 Eigenvalues --- 0.04761 0.04941 0.05197 0.05469 0.05525 Eigenvalues --- 0.05613 0.05970 0.06705 0.06835 0.07230 Eigenvalues --- 0.07285 0.08506 0.08585 0.09542 0.12690 Eigenvalues --- 0.15308 0.15535 0.15786 0.15933 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16026 0.16048 0.16247 0.17300 0.17796 Eigenvalues --- 0.18927 0.19374 0.21122 0.22024 0.22083 Eigenvalues --- 0.22674 0.23035 0.23268 0.23419 0.23729 Eigenvalues --- 0.24125 0.24421 0.24702 0.24970 0.24999 Eigenvalues --- 0.25167 0.25533 0.25736 0.25894 0.26767 Eigenvalues --- 0.28212 0.29418 0.29622 0.30260 0.30961 Eigenvalues --- 0.32635 0.33301 0.34029 0.34588 0.34678 Eigenvalues --- 0.34731 0.34955 0.34990 0.35125 0.35517 Eigenvalues --- 0.35540 0.35574 0.35600 0.35609 0.35703 Eigenvalues --- 0.35824 0.35978 0.36032 0.36311 0.36400 Eigenvalues --- 0.38572 0.40617 0.40771 0.42744 0.42821 Eigenvalues --- 0.43250 0.43674 0.46010 0.46112 0.46543 Eigenvalues --- 0.47236 0.47306 0.47589 0.47737 0.47925 Eigenvalues --- 0.48374 0.48710 0.50070 0.51572 0.52261 Eigenvalues --- 0.52867 0.53066 0.54062 0.55993 0.59914 Eigenvalues --- 0.64383 0.67044 1.30738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.80715988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34725708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00001 0.00001 2.14127 A41 2.15834 -0.00000 0.00000 -0.00001 -0.00001 2.15833 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00002 0.00002 1.26338 D6 -0.84483 0.00000 0.00000 0.00002 0.00002 -0.84481 D7 -2.94322 -0.00000 0.00000 0.00002 0.00002 -2.94320 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 -0.00000 0.00000 -0.00000 -0.00000 0.03497 D14 -1.56402 -0.00000 0.00000 -0.00002 -0.00002 -1.56404 D15 2.57671 -0.00000 0.00000 -0.00002 -0.00002 2.57669 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54649 -0.00000 0.00000 -0.00002 -0.00002 1.54647 D18 -0.59596 -0.00000 0.00000 -0.00002 -0.00002 -0.59598 D19 -2.63599 0.00000 0.00000 -0.00002 -0.00002 -2.63601 D20 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 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0.01458 -0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.328529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977347 7.926648 6.672216 2 9 0 -1.993591 10.817216 2.821811 3 9 0 2.363562 9.382200 -0.058448 4 8 0 1.085039 8.419819 4.465513 5 7 0 1.126364 11.195111 5.090717 6 7 0 2.138330 10.916585 5.943581 7 7 0 2.709284 12.614162 4.570793 8 7 0 -0.491437 7.381718 6.489783 9 7 0 3.767672 4.254554 11.992243 10 6 0 3.059515 11.790750 5.592849 11 6 0 1.488238 12.206445 4.283094 12 6 0 -0.102311 10.427922 5.114141 13 6 0 -0.055353 9.191517 4.177614 14 6 0 -1.350350 8.337791 4.372575 15 6 0 -1.366061 7.115827 3.443484 16 6 0 -1.476978 7.878981 5.802322 17 6 0 -2.193290 7.229946 8.033619 18 6 0 -0.873905 7.013882 7.765444 19 6 0 2.984723 4.723003 11.280269 20 6 0 0.121518 6.431385 8.682718 21 6 0 -0.114365 6.372682 10.060460 22 6 0 0.817983 5.811199 10.914694 23 6 0 2.013817 5.302980 10.398421 24 6 0 2.264713 5.363613 9.025142 25 6 0 1.323203 5.924269 8.178935 26 6 0 0.067499 9.650293 2.727966 27 6 0 1.176748 9.297977 1.963420 28 6 0 1.279867 9.738295 0.655716 29 6 0 0.315437 10.527894 0.056543 30 6 0 -0.796430 10.886740 0.807878 31 6 0 -0.896785 10.445700 2.113899 32 1 0 4.015508 11.841529 6.094909 33 1 0 0.838737 12.610016 3.519872 34 1 0 0.919202 7.979487 5.321650 35 1 0 -2.207795 8.972024 4.139002 36 1 0 -2.743500 7.004493 8.934316 37 1 0 -1.027556 6.783654 10.475254 38 1 0 0.628559 5.771723 11.980934 39 1 0 3.192352 4.969731 8.626528 40 1 0 1.512442 5.966160 7.113599 41 1 0 1.953136 8.682017 2.395810 42 1 0 0.435101 10.851212 -0.970233 43 1 0 -1.586115 11.502878 0.395088 44 1 0 -0.929128 11.081868 4.837996 45 1 0 -0.242600 10.104505 6.144835 46 1 0 -0.482418 6.499387 3.616597 47 1 0 -2.255690 6.510033 3.627337 48 1 0 -1.374905 7.425186 2.397058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914140 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649272 4.234055 4.798648 0.000000 5 N 5.479455 3.876191 5.597429 2.845142 0.000000 6 N 5.969990 5.179584 6.199147 3.086737 1.352415 7 N 7.663324 5.329633 5.656411 4.499085 2.188530 8 N 2.551466 5.245296 7.418374 2.767779 4.372256 9 N 9.342497 12.663234 13.171311 9.010972 10.137992 10 C 7.248449 5.844681 6.182445 4.066032 2.084225 11 C 6.630687 4.023486 5.252765 3.812398 1.343877 12 C 4.117013 2.997210 5.824924 2.421362 1.448713 13 C 4.044871 2.870168 4.881776 1.406733 2.498920 14 C 2.846841 2.994357 5.875194 2.438541 3.848911 15 C 3.698430 3.805332 5.595540 2.958518 5.056295 16 C 1.734962 4.217056 7.166452 2.939982 4.275569 17 C 1.718592 6.330192 9.533029 4.989451 5.950067 18 C 2.540228 6.337078 8.792236 4.087012 5.351440 19 C 8.188026 11.552859 12.274382 7.982240 9.146159 20 C 3.985085 7.619674 9.494318 4.760995 6.050229 21 C 4.700178 8.699621 10.843875 6.077234 7.035167 22 C 6.072749 9.922697 11.642625 6.961908 7.937274 23 C 6.758695 10.191719 11.229802 6.765849 7.979755 24 C 6.291630 9.292806 9.933299 5.614468 7.126142 25 C 4.977394 7.977520 8.994115 4.480401 6.112087 26 C 5.272489 2.370360 3.620481 2.359772 3.015004 27 C 6.427270 3.618835 2.345969 2.653307 3.658093 28 C 7.589743 4.070819 1.345819 4.036196 4.670665 29 C 7.834286 3.614143 2.349607 4.947250 5.142538 30 C 6.921632 2.343918 3.605512 4.796239 4.704778 31 C 5.608263 1.357258 4.059555 3.682649 3.676438 32 H 8.034898 6.918935 6.829424 4.790687 3.126245 33 H 6.814228 3.423960 5.054529 4.302633 2.133598 34 H 4.124307 4.773496 5.744496 0.976917 3.230555 35 H 2.846435 2.277192 6.219657 3.354742 4.118797 36 H 2.454008 7.243061 10.611569 6.052360 6.878254 37 H 4.423937 8.705058 11.367102 6.577012 7.286532 38 H 6.769694 10.780640 12.688283 7.981375 8.782712 39 H 7.115327 9.735595 9.776788 5.801545 7.451551 40 H 4.918998 7.365084 7.989493 3.635310 5.619878 41 H 6.570228 4.507461 2.584973 2.259648 3.776469 42 H 8.865940 4.503254 2.590041 5.990110 6.109929 43 H 7.357124 2.554438 4.505876 5.762696 5.431500 44 H 4.185089 2.295240 6.140508 3.358885 2.074063 45 H 3.535538 3.823142 6.767165 2.724135 2.043195 46 H 4.195062 4.643164 5.469568 2.620236 5.177937 47 H 3.434949 4.389691 6.570529 3.938310 5.960681 48 H 4.593066 3.474054 4.882167 3.364391 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439515 6.426944 0.000000 9 N 9.144601 11.228586 7.628645 0.000000 10 C 1.317482 1.358406 5.731780 9.912011 0.000000 11 C 2.200812 1.319075 5.662736 11.307492 2.087384 12 C 2.438695 3.602768 3.364992 10.019757 3.476148 13 C 3.302536 4.417274 2.968445 10.002877 4.296662 14 C 4.614013 5.899768 2.476767 10.046209 5.732268 15 C 5.742561 6.936206 3.180504 10.374169 6.786781 16 C 4.724134 6.439208 1.300448 8.885828 5.993795 17 C 6.059909 8.063261 2.302774 7.749627 7.372262 18 C 5.255838 7.376189 1.381628 6.857401 6.558233 19 C 8.219311 10.361627 6.488544 1.157307 9.072231 20 C 5.629159 7.863282 2.467349 5.383863 6.848497 21 C 6.532257 8.778696 3.729621 4.825812 7.706395 22 C 7.247086 9.492229 4.874521 3.504984 8.312733 23 C 7.167542 9.375409 5.086737 2.591423 8.141140 24 C 6.351967 8.521110 4.254075 3.506078 7.329422 25 C 5.530321 7.726226 2.875814 4.827494 6.642154 26 C 4.028898 4.377164 4.428331 11.341610 4.662753 27 C 4.402978 4.488223 5.190650 11.520690 4.788683 28 C 5.485147 5.063761 6.536612 12.836565 5.635157 29 C 6.175049 5.519191 7.206667 13.918824 6.306778 30 C 5.915162 5.425269 6.682981 13.780672 6.211400 31 C 4.909187 4.872606 5.357299 12.556637 5.437330 32 H 2.098147 2.150840 6.352825 9.612604 1.081002 33 H 3.229708 2.145554 6.158314 12.254529 3.146472 34 H 3.240311 5.024778 1.926593 8.153877 4.379522 35 H 5.091819 6.134271 3.316795 10.937739 6.148450 36 H 6.934063 8.957766 3.345121 7.701198 8.230956 37 H 6.902175 9.100629 4.065597 5.629548 8.100187 38 H 8.074568 10.298475 5.830885 3.486540 9.107462 39 H 6.608649 8.667160 4.894247 3.488626 7.466401 40 H 5.125172 7.217633 2.531498 5.640640 6.215461 41 H 4.196936 4.556762 4.942401 10.723176 4.594491 42 H 7.120820 6.243627 8.279354 14.921384 7.130520 43 H 6.708278 6.092776 7.438252 14.686567 6.977210 44 H 3.264802 3.956939 4.075669 10.947848 4.120872 45 H 2.523649 4.182057 2.755808 9.192192 3.748609 46 H 5.638688 6.963327 3.005626 9.656810 6.667036 47 H 6.640037 7.924738 3.473618 10.551764 7.746006 48 H 6.091840 6.952065 4.187219 11.338720 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388745 1.551768 0.000000 14 C 4.799174 2.544831 1.563290 0.000000 15 C 5.896301 3.918946 2.562303 1.535140 0.000000 16 C 5.461457 2.976643 2.526548 1.506890 2.481698 17 C 7.237792 4.808596 4.825693 3.916773 4.665477 18 C 6.683502 4.390949 4.276055 3.673050 4.351086 19 C 10.353832 8.949694 8.925099 8.920526 9.277399 20 C 7.387553 5.362570 5.286358 4.937420 5.489165 21 C 8.365351 6.396186 6.523588 6.143399 6.775203 22 C 9.237237 7.470442 7.587986 7.340617 7.892471 23 C 9.237493 7.659415 7.622377 7.539132 7.942364 24 C 8.361476 6.822460 6.598037 6.600060 6.885324 25 C 7.393953 5.630980 5.346578 5.240357 5.574625 26 C 3.312225 2.515427 1.525466 2.537262 2.998430 27 C 3.733243 3.583268 2.536151 3.621078 3.663092 28 C 4.392386 4.718427 3.805987 4.763874 4.652948 29 C 4.696459 5.075806 4.348174 5.118548 5.093232 30 C 4.363308 4.385911 3.844228 4.417129 4.635805 31 C 3.673413 3.103701 2.557323 3.122599 3.616086 32 H 3.130963 4.462804 5.222116 6.635890 7.636989 33 H 1.080384 2.861608 3.594184 4.875563 5.920565 34 H 4.389713 2.661087 1.930698 2.485958 3.081533 35 H 4.913543 2.739269 2.163949 1.091797 2.153539 36 H 8.160992 5.769704 5.885187 4.952578 5.662065 37 H 8.606900 6.548152 6.811993 6.305729 7.047745 38 H 10.069828 8.328698 8.547195 8.269698 8.869791 39 H 8.610427 7.278978 6.940022 7.076445 7.228333 40 H 6.852263 5.149037 4.634752 4.618812 4.803880 41 H 4.024868 3.829148 2.732846 3.865115 3.816758 42 H 5.526590 6.122711 5.430972 6.168526 6.056252 43 H 5.006320 5.062279 4.689683 5.088592 5.346715 44 H 2.723279 1.089737 2.184722 2.814960 4.226708 45 H 3.298489 1.089316 2.176825 2.736657 4.182303 46 H 6.074390 4.221434 2.782928 2.168995 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883465 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452056 2.418969 23 C 6.320249 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933569 3.763130 2.452426 2.418817 25 C 4.160552 3.753882 2.487069 3.717790 1.398217 26 C 3.869706 6.254534 5.763080 10.292244 6.769296 27 C 4.877805 7.244392 6.563974 10.535788 7.381046 28 C 6.127380 8.531593 7.912609 11.871849 8.758435 29 C 6.575977 8.989100 8.555114 12.914870 9.551435 30 C 5.869772 8.217949 7.963212 12.726340 9.094280 31 C 4.530909 6.860400 6.611949 11.482060 7.765376 32 H 6.778996 7.973359 7.071295 8.867011 7.150495 33 H 5.740628 7.649330 7.230127 11.270936 8.083618 34 H 2.445981 4.195735 3.181156 7.097620 3.785459 35 H 2.120253 4.266508 4.331820 9.798680 5.703149 36 H 3.489727 1.079267 2.204935 6.597063 2.932590 37 H 4.820582 2.742205 2.723910 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401412 40 H 3.783512 4.021945 2.686498 4.590663 2.147845 41 H 4.900497 7.147465 6.293473 9.781185 6.924261 42 H 7.639221 10.054420 9.630714 13.933066 10.621331 43 H 6.510202 8.773470 8.659127 13.614200 9.865134 44 H 3.389476 5.162113 5.012136 9.861859 6.124764 45 H 2.567871 3.954211 3.546388 8.108567 4.479425 46 H 2.769444 4.792795 4.198916 8.597004 5.102445 47 H 2.685324 4.465141 4.391710 9.445780 5.586965 48 H 3.436884 5.699008 5.407378 10.257660 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033759 9.073280 9.029018 7.928292 6.721094 27 C 8.705537 9.613098 9.370695 8.156642 7.073611 28 C 10.085655 10.994637 10.729911 9.495001 8.434897 29 C 10.841074 11.849018 11.710622 10.531156 9.390538 30 C 10.317568 11.424324 11.447898 10.363347 9.135176 31 C 8.963788 10.093218 10.176074 9.142645 7.883930 32 H 7.917685 8.355799 8.079579 7.322222 6.826832 33 H 9.088016 10.045285 10.103862 9.211502 8.163381 34 H 5.109442 5.999489 5.842557 4.729593 3.542769 35 H 6.797257 8.065740 8.394297 7.543098 6.170722 36 H 2.929119 4.246177 5.260306 5.270952 4.274992 37 H 1.083915 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867946 39 H 3.867662 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267675 9.060992 8.686965 7.420036 6.437897 42 H 11.917858 12.915101 12.748392 11.548539 10.429322 43 H 11.041032 12.199878 12.307108 11.269307 10.008660 44 H 7.079152 8.231562 8.542528 7.773753 6.544897 45 H 5.410644 6.504528 6.799930 6.087597 4.905473 46 H 6.455609 7.444922 7.325006 6.171634 4.940238 47 H 6.781534 7.939862 8.095260 7.133345 5.819676 48 H 7.837376 8.942251 8.944775 7.837627 6.554589 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632459 5.621159 6.441439 7.202640 7.212424 33 H 3.159412 3.675106 4.079800 4.074767 3.605324 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761889 4.036648 4.988410 5.045186 4.093222 36 H 7.308951 8.319965 9.601894 10.029273 9.214224 37 H 8.332901 9.145058 10.510824 11.152242 10.504612 38 H 10.048658 10.634170 12.017423 12.841741 12.370577 39 H 8.152632 8.197157 9.483176 10.611996 10.585493 40 H 5.907155 6.143130 7.482469 8.487890 8.324969 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916941 4.971733 4.037020 45 H 3.460847 4.488793 5.708102 6.128455 5.422335 46 H 3.319681 3.649374 4.728952 5.435019 5.218848 47 H 4.008405 4.724709 5.634924 5.958564 5.406880 48 H 2.672290 3.194733 3.928175 4.238168 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475137 0.000000 33 H 3.110154 4.160921 0.000000 34 H 4.435052 5.010031 4.969374 0.000000 35 H 2.826926 7.126649 4.785359 3.487391 0.000000 36 H 7.859412 8.783128 8.577326 5.236158 5.210873 37 H 9.129071 8.378664 9.263201 5.637332 6.806616 38 H 11.024116 9.108197 10.880993 7.021735 8.932118 39 H 9.440425 7.369416 9.486380 5.014784 8.081944 40 H 7.132157 6.467072 7.583507 2.759801 5.632372 41 H 3.363346 5.283865 4.234924 3.181684 4.520638 42 H 3.383818 7.982247 4.839148 6.933177 6.051489 43 H 2.132396 7.998801 4.107303 6.554534 4.561644 44 H 2.797582 5.158133 2.682915 3.643488 2.564180 45 H 4.097904 4.599046 3.786464 2.557952 3.027849 46 H 4.243017 7.410253 6.252567 2.657525 3.060027 47 H 4.430191 8.593118 6.840820 3.887149 2.515054 48 H 3.071203 7.888900 5.748338 3.758113 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282462 4.951336 4.297472 0.000000 40 H 4.744069 4.291924 4.950758 2.470611 0.000000 41 H 8.223415 8.818488 10.104402 7.357892 5.461468 42 H 11.090575 12.234523 13.912993 11.588446 9.506458 43 H 9.720773 11.144183 13.114220 11.544365 9.240925 44 H 6.057786 7.089640 9.035795 8.288412 6.108199 45 H 4.862693 5.513324 7.320654 6.657597 4.598323 46 H 5.800497 6.886157 8.469114 6.398686 4.061135 47 H 5.352240 6.962553 8.868290 7.552853 5.162232 48 H 6.692218 8.111070 9.929677 8.105269 5.719379 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770420 0.000000 46 H 3.490862 6.388993 6.052371 4.763454 4.409804 47 H 4.893709 6.871961 5.985338 4.911938 4.828100 48 H 3.557455 5.133462 4.547535 4.419074 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713946592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000015 0.000028 -0.000031 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 0.000000441 0.000000203 2 9 0.000000316 0.000000955 0.000000532 3 9 -0.000000042 0.000000477 -0.000000010 4 8 0.000000068 -0.000000014 -0.000000141 5 7 0.000000541 -0.000000204 0.000000525 6 7 0.000000441 -0.000000577 0.000000296 7 7 0.000000977 -0.000000414 0.000000613 8 7 -0.000000284 0.000000284 -0.000000497 9 7 -0.000000434 -0.000001817 -0.000000874 10 6 0.000000640 -0.000000279 0.000000161 11 6 0.000000485 -0.000000108 0.000000669 12 6 0.000000599 0.000000412 0.000000294 13 6 -0.000000297 -0.000000058 0.000000255 14 6 -0.000000043 0.000000885 -0.000000028 15 6 -0.000000612 0.000000605 -0.000000158 16 6 0.000000386 -0.000000024 0.000000079 17 6 -0.000000129 0.000000009 -0.000000103 18 6 -0.000000329 -0.000000184 0.000000087 19 6 -0.000000546 -0.000001491 -0.000000891 20 6 -0.000000254 -0.000000486 -0.000000417 21 6 -0.000000205 -0.000000745 -0.000000192 22 6 -0.000000432 -0.000000967 -0.000000459 23 6 -0.000000172 -0.000001261 -0.000000657 24 6 -0.000000356 -0.000001017 -0.000000612 25 6 -0.000000343 -0.000000594 -0.000000549 26 6 0.000000144 0.000000554 0.000000164 27 6 0.000000008 0.000000376 0.000000093 28 6 -0.000000181 0.000000736 0.000000086 29 6 0.000000148 0.000000870 0.000000372 30 6 0.000000176 0.000001017 0.000000546 31 6 0.000000131 0.000000901 0.000000204 32 1 0.000000702 -0.000000919 0.000000374 33 1 0.000000717 0.000000298 0.000000682 34 1 -0.000000158 -0.000000074 -0.000000102 35 1 0.000000102 0.000000753 0.000000273 36 1 -0.000000140 0.000000070 -0.000000101 37 1 -0.000000025 -0.000000644 -0.000000226 38 1 -0.000000206 -0.000001191 -0.000000476 39 1 -0.000000526 -0.000001065 -0.000000779 40 1 -0.000000371 -0.000000514 -0.000000488 41 1 -0.000000139 0.000000161 -0.000000051 42 1 0.000000113 0.000001071 0.000000390 43 1 0.000000329 0.000001247 0.000000655 44 1 0.000000469 0.000000335 0.000000523 45 1 0.000000271 -0.000000020 0.000000299 46 1 -0.000000434 0.000000471 -0.000000258 47 1 -0.000000456 0.000000874 -0.000000197 48 1 -0.000000406 0.000000867 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000541 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 0.000000086 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 66 DE= 6.14D-11 DEPred=-4.33D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00289 0.00372 0.00424 0.00725 Eigenvalues --- 0.00903 0.00997 0.01265 0.01547 0.01648 Eigenvalues --- 0.01822 0.01924 0.02037 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02222 0.02225 0.02232 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02314 0.02338 0.02470 Eigenvalues --- 0.02513 0.02573 0.03094 0.03294 0.04379 Eigenvalues --- 0.04767 0.04997 0.05200 0.05481 0.05528 Eigenvalues --- 0.05614 0.05974 0.06706 0.06870 0.07326 Eigenvalues --- 0.07475 0.08514 0.08597 0.09568 0.12705 Eigenvalues --- 0.15389 0.15568 0.15790 0.15920 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16027 0.16048 0.16258 0.17330 0.17823 Eigenvalues --- 0.18904 0.19398 0.21221 0.22029 0.22103 Eigenvalues --- 0.22707 0.23041 0.23270 0.23439 0.23727 Eigenvalues --- 0.24111 0.24420 0.24704 0.24965 0.25000 Eigenvalues --- 0.25173 0.25554 0.25728 0.25894 0.26755 Eigenvalues --- 0.28242 0.29467 0.29677 0.30262 0.31011 Eigenvalues --- 0.32698 0.33330 0.34055 0.34593 0.34683 Eigenvalues --- 0.34736 0.34961 0.35006 0.35139 0.35521 Eigenvalues --- 0.35543 0.35574 0.35600 0.35608 0.35707 Eigenvalues --- 0.35825 0.35990 0.36035 0.36314 0.36405 Eigenvalues --- 0.38638 0.40608 0.40764 0.42693 0.42787 Eigenvalues --- 0.43307 0.43703 0.46053 0.46117 0.46541 Eigenvalues --- 0.47241 0.47298 0.47652 0.47738 0.48005 Eigenvalues --- 0.48390 0.48722 0.50073 0.51645 0.52249 Eigenvalues --- 0.52887 0.53086 0.54049 0.56005 0.59937 Eigenvalues --- 0.64372 0.67107 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.74274330D-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= 2.49613709D-03 Quartic linear search produced a step of -0.79324. Iteration 1 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.274209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926592 6.672197 2 9 0 -1.993577 10.817241 2.821828 3 9 0 2.363542 9.382181 -0.058461 4 8 0 1.085029 8.419792 4.465499 5 7 0 1.126391 11.195087 5.090716 6 7 0 2.138371 10.916537 5.943554 7 7 0 2.709312 12.614136 4.570789 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767689 4.254628 11.992270 10 6 0 3.059556 11.790701 5.592821 11 6 0 1.488257 12.206434 4.283105 12 6 0 -0.102290 10.427909 5.114147 13 6 0 -0.055354 9.191508 4.177613 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366102 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193307 7.229894 8.033601 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984736 4.723061 11.280290 20 6 0 0.121514 6.431387 8.682719 21 6 0 -0.114401 6.372628 10.060454 22 6 0 0.817953 5.811163 10.914694 23 6 0 2.013824 5.303019 10.398435 24 6 0 2.264752 5.363708 9.025165 25 6 0 1.323236 5.924345 8.178951 26 6 0 0.067497 9.650291 2.727966 27 6 0 1.176737 9.297963 1.963413 28 6 0 1.279856 9.738287 0.655711 29 6 0 0.315434 10.527903 0.056547 30 6 0 -0.796425 10.886760 0.807890 31 6 0 -0.896779 10.445714 2.113908 32 1 0 4.015559 11.841463 6.094865 33 1 0 0.838744 12.610026 3.519904 34 1 0 0.919197 7.979473 5.321644 35 1 0 -2.207798 8.972050 4.139020 36 1 0 -2.743523 7.004419 8.934289 37 1 0 -1.027623 6.783542 10.475238 38 1 0 0.628502 5.771645 11.980928 39 1 0 3.192420 4.969883 8.626562 40 1 0 1.512501 5.966276 7.113622 41 1 0 1.953119 8.681991 2.395795 42 1 0 0.435096 10.851225 -0.970228 43 1 0 -1.586104 11.502911 0.395107 44 1 0 -0.929102 11.081864 4.838011 45 1 0 -0.242575 10.104488 6.144839 46 1 0 -0.482464 6.499393 3.616567 47 1 0 -2.255736 6.510062 3.627332 48 1 0 -1.374957 7.425216 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479504 3.876186 5.597427 2.845148 0.000000 6 N 5.970047 5.179578 6.199124 3.086731 1.352415 7 N 7.663374 5.329621 5.656416 4.499100 2.188530 8 N 2.551466 5.245291 7.418374 2.767774 4.372240 9 N 9.342498 12.663217 13.171315 9.010967 10.137942 10 C 7.248505 5.844671 6.182426 4.066035 2.084225 11 C 6.630732 4.023476 5.252783 3.812417 1.343877 12 C 4.117059 2.997210 5.824924 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875194 2.438541 3.848910 15 C 3.698398 3.805324 5.595539 2.958523 5.056297 16 C 1.734963 4.217062 7.166452 2.939982 4.275577 17 C 1.718592 6.330207 9.533031 4.989459 5.950103 18 C 2.540229 6.337081 8.792238 4.087014 5.351445 19 C 8.188028 11.552843 12.274386 7.982235 9.146114 20 C 3.985085 7.619670 9.494320 4.760994 6.050216 21 C 4.700176 8.699631 10.843894 6.077255 7.035195 22 C 6.072748 9.922700 11.642643 6.961924 7.937285 23 C 6.758696 10.191706 11.229806 6.765845 7.979717 24 C 6.291633 9.292781 9.933285 5.614441 7.126061 25 C 4.977398 7.977496 8.994099 4.480371 6.112010 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658092 28 C 7.589749 4.070819 1.345819 4.036195 4.670662 29 C 7.834295 3.614143 2.349607 4.947249 5.142533 30 C 6.921647 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676433 32 H 8.034957 6.918924 6.829395 4.790686 3.126245 33 H 6.814265 3.423950 5.054572 4.302658 2.133598 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277194 6.219662 3.354741 4.118790 36 H 2.454006 7.243080 10.611570 6.052370 6.878299 37 H 4.423933 8.705083 11.367134 6.577049 7.286603 38 H 6.769691 10.780651 12.688310 7.981401 8.782747 39 H 7.115331 9.735558 9.776760 5.801501 7.451433 40 H 4.919005 7.365048 7.989458 3.635248 5.619759 41 H 6.570231 4.507461 2.584973 2.259646 3.776470 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185136 2.295239 6.140510 3.358886 2.074062 45 H 3.535593 3.823143 6.767164 2.724136 2.043196 46 H 4.195035 4.643154 5.469556 2.620239 5.177940 47 H 3.434896 4.389687 6.570530 3.938312 5.960682 48 H 4.593036 3.474040 4.882174 3.364401 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144543 11.228531 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911952 0.000000 11 C 2.200812 1.319075 5.662723 11.307442 2.087384 12 C 2.438696 3.602768 3.364973 10.019716 3.476148 13 C 3.302530 4.417279 2.968438 10.002865 4.296660 14 C 4.614011 5.899770 2.476771 10.046215 5.732268 15 C 5.742560 6.936212 3.180528 10.374214 6.786783 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059956 8.063300 2.302774 7.749628 7.372309 18 C 5.255850 7.376199 1.381629 6.857402 6.558247 19 C 8.219259 10.361580 6.488546 1.157307 9.072179 20 C 5.629148 7.863273 2.467350 5.383864 6.848490 21 C 6.532300 8.778735 3.729625 4.825812 7.706443 22 C 7.247108 9.492250 4.874525 3.504984 8.312761 23 C 7.167500 9.375372 5.086739 2.591423 8.141099 24 C 6.351867 8.521022 4.254074 3.506079 7.329321 25 C 5.530228 7.726147 2.875812 4.827494 6.642064 26 C 4.028884 4.377164 4.428327 11.341601 4.662743 27 C 4.402959 4.488229 5.190648 11.520687 4.788670 28 C 5.485126 5.063762 6.536612 12.836564 5.635139 29 C 6.175030 5.519185 7.206666 13.918819 6.306759 30 C 5.915147 5.425259 6.682979 13.780662 6.211382 31 C 4.909175 4.872598 5.357296 12.556625 5.437317 32 H 2.098146 2.150840 6.352814 9.612538 1.081002 33 H 3.229708 2.145554 6.158303 12.254484 3.146472 34 H 3.240294 5.024779 1.926591 8.153871 4.379514 35 H 5.091813 6.134264 3.316792 10.937735 6.148443 36 H 6.934122 8.957817 3.345121 7.701199 8.231017 37 H 6.902269 9.100716 4.065605 5.629547 8.100288 38 H 8.074621 10.298525 5.830890 3.486540 9.107523 39 H 6.608498 8.667024 4.894245 3.488627 7.466244 40 H 5.125022 7.217506 2.531493 5.640640 6.215315 41 H 4.196916 4.556774 4.942400 10.723177 4.594481 42 H 7.120800 6.243619 8.279353 14.921381 7.130499 43 H 6.708264 6.092761 7.438249 14.686554 6.977192 44 H 3.264805 3.956934 4.075649 10.947804 4.120872 45 H 2.523657 4.182058 2.755783 9.192144 3.748615 46 H 5.638688 6.963336 3.005659 9.656871 6.667040 47 H 6.640036 7.924742 3.473642 10.551815 7.746007 48 H 6.091838 6.952071 4.187241 11.338769 6.995379 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825704 3.916773 4.665464 18 C 6.683507 4.390950 4.276057 3.673052 4.351097 19 C 10.353788 8.949656 8.925088 8.920532 9.277441 20 C 7.387542 5.362555 5.286354 4.937424 5.489189 21 C 8.365379 6.396202 6.523602 6.143406 6.775217 22 C 9.237249 7.470444 7.587995 7.340625 7.892493 23 C 9.237458 7.659383 7.622367 7.539138 7.942402 24 C 8.361399 6.822396 6.598008 6.600064 6.885375 25 C 7.393883 5.630919 5.346548 5.240360 5.574673 26 C 3.312233 2.515427 1.525467 2.537262 2.998427 27 C 3.733259 3.583268 2.536151 3.621079 3.663092 28 C 4.392399 4.718427 3.805988 4.763874 4.652946 29 C 4.696465 5.075806 4.348174 5.118549 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635797 31 C 3.673411 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222112 6.635889 7.636990 33 H 1.080384 2.861606 3.594198 4.875566 5.920575 34 H 4.389715 2.661077 1.930696 2.485964 3.081554 35 H 4.913535 2.739263 2.163947 1.091797 2.153539 36 H 8.161032 5.769739 5.885201 4.952577 5.662047 37 H 8.606969 6.548202 6.812025 6.305739 7.047746 38 H 10.069864 8.328718 8.547213 8.269707 8.869807 39 H 8.610312 7.278889 6.939978 7.076447 7.228395 40 H 6.852152 5.148943 4.634700 4.618813 4.803943 41 H 4.024890 3.829147 2.732845 3.865115 3.816761 42 H 5.526595 6.122711 5.430972 6.168527 6.056246 43 H 5.006313 5.062279 4.689683 5.088592 5.346707 44 H 2.723271 1.089737 2.184722 2.814955 4.226702 45 H 3.298487 1.089316 2.176825 2.736656 4.182306 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883473 4.244815 2.833998 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763082 10.292236 6.769294 27 C 4.877805 7.244397 6.563976 10.535786 7.381046 28 C 6.127381 8.531597 7.912611 11.871848 8.758436 29 C 6.575979 8.989107 8.555117 12.914866 9.551435 30 C 5.869776 8.217959 7.963215 12.726332 9.094279 31 C 4.530913 6.860412 6.611952 11.482050 7.765374 32 H 6.779008 7.973412 7.071312 8.866955 7.150490 33 H 5.740634 7.649354 7.230129 11.270895 8.083605 34 H 2.445984 4.195743 3.181159 7.097614 3.785458 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932591 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401413 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781186 6.924263 42 H 7.639223 10.054426 9.630717 13.933063 10.621332 43 H 6.510206 8.773480 8.659130 13.614189 9.865132 44 H 3.389480 5.162139 5.012134 9.861818 6.124746 45 H 2.567879 3.954247 3.546388 8.108523 4.479405 46 H 2.769446 4.792787 4.198935 8.597062 5.102481 47 H 2.685320 4.465116 4.391717 9.445828 5.586989 48 H 3.436884 5.698996 5.407389 10.257705 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029012 7.928268 6.721071 27 C 8.705555 9.613113 9.370694 8.156622 7.073590 28 C 10.085672 10.994652 10.729910 9.494984 8.434878 29 C 10.841089 11.849030 11.710619 10.531138 9.390520 30 C 10.317581 11.424333 11.447891 10.363326 9.135156 31 C 8.963801 10.093225 10.176066 9.142622 7.883907 32 H 7.917741 8.355834 8.079537 7.322111 6.826735 33 H 9.088036 10.045292 10.103829 9.211435 8.163320 34 H 5.109461 5.999502 5.842553 4.729568 3.542739 35 H 6.797256 8.065738 8.394294 7.543093 6.170717 36 H 2.929111 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061009 8.686966 7.420018 6.437877 42 H 11.917873 12.915114 12.748391 11.548522 10.429305 43 H 11.041043 12.199885 12.307100 11.269286 10.008641 44 H 7.079163 8.231559 8.542493 7.773691 6.544839 45 H 5.410660 6.504527 6.799891 6.087525 4.905402 46 H 6.455634 7.444958 7.325060 6.171702 4.940302 47 H 6.781538 7.939878 8.095303 7.133410 5.819737 48 H 7.837391 8.942275 8.944816 7.837679 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621138 6.441414 7.202614 7.212403 33 H 3.159434 3.675142 4.079837 4.074793 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308961 8.319970 9.601899 10.029281 9.214235 37 H 8.332932 9.145091 10.510855 11.152272 10.504640 38 H 10.048678 10.634195 12.017447 12.841763 12.370594 39 H 8.152594 8.197122 9.483145 10.611965 10.585459 40 H 5.907112 6.143088 7.482432 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037022 45 H 3.460847 4.488792 5.708102 6.128455 5.422336 46 H 3.319672 3.649364 4.728939 5.435004 5.218833 47 H 4.008404 4.724711 5.634925 5.958563 5.406878 48 H 2.672290 3.194740 3.928179 4.238165 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826930 7.126643 4.785352 3.487393 0.000000 36 H 7.859426 8.783195 8.577356 5.236168 5.210872 37 H 9.129099 8.378778 9.263256 5.637365 6.806617 38 H 11.024132 9.108270 10.881019 7.021757 8.932117 39 H 9.440388 7.369238 9.486281 5.014744 8.081938 40 H 7.132120 6.466915 7.583414 2.759738 5.632367 41 H 3.363346 5.283847 4.234963 3.181685 4.520641 42 H 3.383818 7.982219 4.839174 6.933179 6.051495 43 H 2.132396 7.998780 4.107304 6.554534 4.561649 44 H 2.797583 5.158134 2.682903 3.643479 2.564170 45 H 4.097905 4.599053 3.786457 2.557939 3.027842 46 H 4.243005 7.410255 6.252581 2.657551 3.060027 47 H 4.430189 8.593119 6.840827 3.887166 2.515056 48 H 3.071194 7.888899 5.748350 3.758137 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818521 10.104429 7.357857 5.461422 42 H 11.090581 12.234552 13.913014 11.588416 9.506426 43 H 9.720786 11.144208 13.114234 11.544331 9.240894 44 H 6.057819 7.089683 9.035808 8.288328 6.108115 45 H 4.862736 5.513377 7.320672 6.657500 4.598220 46 H 5.800484 6.886168 8.469144 6.398767 4.061218 47 H 5.352207 6.962533 8.868295 7.552936 5.162318 48 H 6.692200 8.111073 9.929696 8.105332 5.719438 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510912 0.000000 45 H 4.571641 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388978 6.052356 4.763449 4.409809 47 H 4.893712 6.871960 5.985335 4.911932 4.828101 48 H 3.557468 5.133457 4.547521 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713652373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000008 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000019 -0.000023 0.000024 Rot= 1.000000 0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000560 0.000000129 2 9 0.000000301 0.000000927 0.000000526 3 9 -0.000000116 0.000000515 0.000000009 4 8 -0.000000053 0.000000045 -0.000000072 5 7 0.000000514 -0.000000139 0.000000409 6 7 0.000000526 -0.000000404 0.000000364 7 7 0.000000840 -0.000000322 0.000000512 8 7 -0.000000211 -0.000000048 -0.000000163 9 7 -0.000000422 -0.000001849 -0.000000862 10 6 0.000000633 -0.000000590 0.000000411 11 6 0.000000635 -0.000000053 0.000000555 12 6 0.000000368 0.000000160 0.000000340 13 6 0.000000043 0.000000314 0.000000176 14 6 -0.000000092 0.000000590 0.000000080 15 6 -0.000000392 0.000000674 -0.000000142 16 6 -0.000000050 0.000000288 -0.000000006 17 6 -0.000000100 0.000000018 -0.000000094 18 6 -0.000000187 -0.000000125 -0.000000143 19 6 -0.000000613 -0.000001424 -0.000000970 20 6 -0.000000270 -0.000000495 -0.000000390 21 6 -0.000000134 -0.000000647 -0.000000289 22 6 -0.000000169 -0.000001063 -0.000000490 23 6 -0.000000332 -0.000001203 -0.000000596 24 6 -0.000000445 -0.000001003 -0.000000596 25 6 -0.000000343 -0.000000744 -0.000000497 26 6 0.000000062 0.000000525 0.000000185 27 6 -0.000000044 0.000000427 0.000000077 28 6 -0.000000068 0.000000638 0.000000171 29 6 0.000000104 0.000000917 0.000000330 30 6 0.000000204 0.000001029 0.000000466 31 6 0.000000216 0.000000812 0.000000382 32 1 0.000000709 -0.000000857 0.000000349 33 1 0.000000729 0.000000231 0.000000658 34 1 -0.000000157 -0.000000116 -0.000000145 35 1 -0.000000011 0.000000690 0.000000200 36 1 -0.000000117 0.000000036 -0.000000076 37 1 -0.000000061 -0.000000564 -0.000000209 38 1 -0.000000188 -0.000001151 -0.000000503 39 1 -0.000000554 -0.000001122 -0.000000776 40 1 -0.000000416 -0.000000526 -0.000000498 41 1 -0.000000151 0.000000194 -0.000000069 42 1 0.000000100 0.000001071 0.000000389 43 1 0.000000305 0.000001249 0.000000624 44 1 0.000000502 0.000000357 0.000000534 45 1 0.000000351 -0.000000007 0.000000281 46 1 -0.000000502 0.000000471 -0.000000279 47 1 -0.000000501 0.000000851 -0.000000203 48 1 -0.000000393 0.000000861 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000029 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 67 DE= -7.46D-11 DEPred=-6.27D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00265 0.00308 0.00403 0.00680 Eigenvalues --- 0.00898 0.00993 0.01284 0.01539 0.01648 Eigenvalues --- 0.01821 0.01924 0.02030 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02222 0.02226 0.02232 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02311 0.02336 0.02472 Eigenvalues --- 0.02512 0.02576 0.03090 0.03297 0.04385 Eigenvalues --- 0.04757 0.04928 0.05199 0.05472 0.05525 Eigenvalues --- 0.05613 0.05974 0.06705 0.06834 0.07210 Eigenvalues --- 0.07292 0.08511 0.08593 0.09541 0.12672 Eigenvalues --- 0.15319 0.15527 0.15788 0.15913 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16027 0.16050 0.16244 0.17305 0.17807 Eigenvalues --- 0.18920 0.19370 0.21136 0.22022 0.22080 Eigenvalues --- 0.22694 0.23020 0.23256 0.23433 0.23728 Eigenvalues --- 0.24126 0.24403 0.24717 0.24976 0.24999 Eigenvalues --- 0.25181 0.25585 0.25742 0.25895 0.26770 Eigenvalues --- 0.28290 0.29467 0.29642 0.30265 0.31056 Eigenvalues --- 0.32639 0.33303 0.34040 0.34593 0.34676 Eigenvalues --- 0.34732 0.34959 0.34997 0.35152 0.35518 Eigenvalues --- 0.35542 0.35575 0.35598 0.35607 0.35713 Eigenvalues --- 0.35824 0.35986 0.36036 0.36316 0.36406 Eigenvalues --- 0.38552 0.40605 0.40847 0.42711 0.42825 Eigenvalues --- 0.43248 0.43668 0.46012 0.46120 0.46557 Eigenvalues --- 0.47241 0.47307 0.47640 0.47724 0.47982 Eigenvalues --- 0.48383 0.48710 0.50030 0.51599 0.52241 Eigenvalues --- 0.52883 0.53055 0.54058 0.56048 0.59916 Eigenvalues --- 0.64351 0.67068 1.30872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.37753237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.087975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926609 6.672202 2 9 0 -1.993581 10.817235 2.821824 3 9 0 2.363545 9.382185 -0.058459 4 8 0 1.085032 8.419801 4.465502 5 7 0 1.126383 11.195094 5.090717 6 7 0 2.138359 10.916550 5.943564 7 7 0 2.709307 12.614141 4.570790 8 7 0 -0.491439 7.381725 6.489786 9 7 0 3.767684 4.254608 11.992263 10 6 0 3.059545 11.790713 5.592830 11 6 0 1.488254 12.206436 4.283102 12 6 0 -0.102296 10.427914 5.114145 13 6 0 -0.055354 9.191512 4.177613 14 6 0 -1.350357 8.337798 4.372577 15 6 0 -1.366089 7.115840 3.443476 16 6 0 -1.476983 7.878976 5.802320 17 6 0 -2.193302 7.229908 8.033606 18 6 0 -0.873911 7.013871 7.765440 19 6 0 2.984732 4.723045 11.280285 20 6 0 0.121515 6.431386 8.682719 21 6 0 -0.114392 6.372642 10.060455 22 6 0 0.817960 5.811172 10.914694 23 6 0 2.013822 5.303008 10.398432 24 6 0 2.264742 5.363682 9.025159 25 6 0 1.323227 5.924324 8.178947 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176739 9.297967 1.963414 28 6 0 1.279857 9.738289 0.655711 29 6 0 0.315433 10.527901 0.056545 30 6 0 -0.796428 10.886755 0.807886 31 6 0 -0.896781 10.445712 2.113905 32 1 0 4.015545 11.841480 6.094879 33 1 0 0.838745 12.610022 3.519894 34 1 0 0.919198 7.979478 5.321645 35 1 0 -2.207797 8.972042 4.139014 36 1 0 -2.743517 7.004440 8.934297 37 1 0 -1.027605 6.783571 10.475242 38 1 0 0.628516 5.771664 11.980930 39 1 0 3.192402 4.969843 8.626553 40 1 0 1.512487 5.966245 7.113616 41 1 0 1.953122 8.681998 2.395798 42 1 0 0.435095 10.851221 -0.970230 43 1 0 -1.586108 11.502903 0.395102 44 1 0 -0.929109 11.081866 4.838006 45 1 0 -0.242584 10.104493 6.144838 46 1 0 -0.482449 6.499392 3.616578 47 1 0 -2.255721 6.510053 3.627334 48 1 0 -1.374939 7.425206 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479489 3.876188 5.597430 2.845145 0.000000 6 N 5.970029 5.179580 6.199134 3.086733 1.352415 7 N 7.663359 5.329625 5.656416 4.499093 2.188530 8 N 2.551466 5.245294 7.418375 2.767776 4.372244 9 N 9.342497 12.663223 13.171316 9.010970 10.137956 10 C 7.248488 5.844674 6.182435 4.066032 2.084225 11 C 6.630719 4.023479 5.252779 3.812409 1.343877 12 C 4.117045 2.997210 5.824925 2.421363 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698407 3.805329 5.595538 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330204 9.533031 4.989457 5.950093 18 C 2.540229 6.337081 8.792238 4.087015 5.351444 19 C 8.188027 11.552849 12.274387 7.982238 9.146126 20 C 3.985085 7.619672 9.494320 4.760996 6.050219 21 C 4.700177 8.699630 10.843890 6.077251 7.035188 22 C 6.072748 9.922701 11.642640 6.961922 7.937282 23 C 6.758696 10.191711 11.229807 6.765848 7.979728 24 C 6.291632 9.292789 9.933290 5.614450 7.126083 25 C 4.977397 7.977504 8.994105 4.480381 6.112031 26 C 5.272499 2.370360 3.620481 2.359772 3.015004 27 C 6.427274 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670665 29 C 7.834292 3.614143 2.349607 4.947249 5.142536 30 C 6.921643 2.343918 3.605512 4.796239 4.704776 31 C 5.608276 1.357258 4.059555 3.682649 3.676435 32 H 8.034939 6.918928 6.829407 4.790684 3.126245 33 H 6.814255 3.423953 5.054559 4.302648 2.133599 34 H 4.124315 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243075 10.611570 6.052368 6.878286 37 H 4.423934 8.705077 11.367126 6.577040 7.286584 38 H 6.769691 10.780650 12.688304 7.981396 8.782738 39 H 7.115330 9.735569 9.776769 5.801514 7.451464 40 H 4.919004 7.365059 7.989469 3.635266 5.619791 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109927 43 H 7.357136 2.554438 4.505876 5.762696 5.431497 44 H 4.185123 2.295239 6.140510 3.358886 2.074062 45 H 3.535576 3.823142 6.767166 2.724136 2.043196 46 H 4.195042 4.643159 5.469559 2.620237 5.177938 47 H 3.434912 4.389691 6.570527 3.938311 5.960682 48 H 4.593045 3.474048 4.882169 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426935 0.000000 9 N 9.144558 11.228545 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911967 0.000000 11 C 2.200812 1.319075 5.662726 11.307455 2.087384 12 C 2.438696 3.602768 3.364979 10.019728 3.476148 13 C 3.302532 4.417276 2.968441 10.002869 4.296660 14 C 4.614012 5.899768 2.476770 10.046213 5.732267 15 C 5.742559 6.936209 3.180520 10.374200 6.786781 16 C 4.724140 6.439213 1.300447 8.885829 5.993802 17 C 6.059942 8.063289 2.302774 7.749628 7.372295 18 C 5.255846 7.376196 1.381629 6.857402 6.558242 19 C 8.219273 10.361591 6.488546 1.157307 9.072192 20 C 5.629150 7.863275 2.467350 5.383863 6.848491 21 C 6.532288 8.778725 3.729624 4.825811 7.706429 22 C 7.247102 9.492244 4.874524 3.504984 8.312753 23 C 7.167511 9.375381 5.086739 2.591423 8.141109 24 C 6.351893 8.521044 4.254075 3.506078 7.329347 25 C 5.530253 7.726167 2.875813 4.827494 6.642087 26 C 4.028890 4.377163 4.428329 11.341605 4.662747 27 C 4.402967 4.488227 5.190649 11.520690 4.788675 28 C 5.485135 5.063762 6.536612 12.836567 5.635147 29 C 6.175038 5.519188 7.206667 13.918822 6.306767 30 C 5.915153 5.425263 6.682981 13.780667 6.211389 31 C 4.909180 4.872601 5.357298 12.556630 5.437322 32 H 2.098146 2.150840 6.352815 9.612554 1.081002 33 H 3.229708 2.145554 6.158306 12.254496 3.146472 34 H 3.240298 5.024776 1.926592 8.153875 4.379514 35 H 5.091815 6.134266 3.316794 10.937736 6.148446 36 H 6.934104 8.957802 3.345121 7.701199 8.230999 37 H 6.902243 9.100693 4.065603 5.629547 8.100261 38 H 8.074606 10.298512 5.830888 3.486540 9.107506 39 H 6.608538 8.667058 4.894245 3.488626 7.466285 40 H 5.125062 7.217538 2.531495 5.640640 6.215352 41 H 4.196925 4.556770 4.942401 10.723179 4.594486 42 H 7.120809 6.243623 8.279354 14.921383 7.130508 43 H 6.708270 6.092767 7.438251 14.686559 6.977199 44 H 3.264804 3.956936 4.075656 10.947817 4.120872 45 H 2.523655 4.182059 2.755791 9.192159 3.748614 46 H 5.638686 6.963331 3.005647 9.656852 6.667037 47 H 6.640036 7.924739 3.473634 10.551800 7.746005 48 H 6.091838 6.952067 4.187234 11.338753 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976647 2.526550 1.506890 2.481697 17 C 7.237815 4.808617 4.825701 3.916773 4.665467 18 C 6.683505 4.390951 4.276057 3.673052 4.351093 19 C 10.353799 8.949668 8.925092 8.920531 9.277428 20 C 7.387545 5.362560 5.286356 4.937423 5.489181 21 C 8.365372 6.396199 6.523599 6.143404 6.775212 22 C 9.237246 7.470445 7.587993 7.340623 7.892486 23 C 9.237467 7.659393 7.622371 7.539137 7.942390 24 C 8.361419 6.822415 6.598017 6.600063 6.885359 25 C 7.393901 5.630937 5.346557 5.240359 5.574658 26 C 3.312230 2.515427 1.525467 2.537262 2.998428 27 C 3.733254 3.583269 2.536151 3.621078 3.663091 28 C 4.392396 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093229 30 C 4.363307 4.385911 3.844229 4.417130 4.635801 31 C 3.673412 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462804 5.222112 6.635888 7.636988 33 H 1.080384 2.861606 3.594193 4.875565 5.920572 34 H 4.389712 2.661080 1.930696 2.485962 3.081546 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161021 5.769729 5.885197 4.952578 5.662052 37 H 8.606952 6.548190 6.812018 6.305737 7.047745 38 H 10.069855 8.328714 8.547209 8.269705 8.869801 39 H 8.610341 7.278914 6.939991 7.076447 7.228377 40 H 6.852181 5.148970 4.634715 4.618813 4.803924 41 H 4.024883 3.829149 2.732846 3.865114 3.816758 42 H 5.526595 6.122712 5.430972 6.168527 6.056248 43 H 5.006316 5.062279 4.689683 5.088593 5.346711 44 H 2.723274 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074395 4.221434 2.782926 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763083 10.292239 6.769296 27 C 4.877805 7.244396 6.563976 10.535789 7.381047 28 C 6.127381 8.531596 7.912611 11.871850 8.758437 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217956 7.963215 12.726336 9.094280 31 C 4.530913 6.860409 6.611952 11.482054 7.765375 32 H 6.779003 7.973395 7.071305 8.866968 7.150489 33 H 5.740632 7.649348 7.230129 11.270906 8.083609 34 H 2.445983 4.195741 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742199 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401413 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924263 42 H 7.639223 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773478 8.659130 13.614193 9.865134 44 H 3.389480 5.162133 5.012136 9.861831 6.124753 45 H 2.567876 3.954237 3.546389 8.108537 4.479412 46 H 2.769444 4.792787 4.198927 8.597043 5.102468 47 H 2.685321 4.465123 4.391715 9.445814 5.586981 48 H 3.436884 5.698999 5.407385 10.257691 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073289 9.029015 7.928276 6.721079 27 C 8.705552 9.613110 9.370696 8.156629 7.073597 28 C 10.085669 10.994650 10.729912 9.494990 8.434885 29 C 10.841086 11.849029 11.710621 10.531145 9.390526 30 C 10.317578 11.424332 11.447895 10.363333 9.135162 31 C 8.963799 10.093225 10.176069 9.142630 7.883915 32 H 7.917724 8.355823 8.079546 7.322138 6.826759 33 H 9.088032 10.045291 10.103838 9.211452 8.163336 34 H 5.109457 5.999500 5.842555 4.729576 3.542749 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267691 9.061006 8.686967 7.420024 6.437884 42 H 11.917870 12.915112 12.748393 11.548528 10.429311 43 H 11.041041 12.199884 12.307104 11.269293 10.008647 44 H 7.079162 8.231562 8.542504 7.773710 6.544856 45 H 5.410657 6.504529 6.799903 6.087546 4.905423 46 H 6.455624 7.444945 7.325042 6.171681 4.940281 47 H 6.781536 7.939872 8.095290 7.133391 5.819719 48 H 7.837386 8.942267 8.944803 7.837663 6.554621 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441424 7.202624 7.212411 33 H 3.159426 3.675130 4.079826 4.074785 3.605333 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214232 37 H 8.332925 9.145083 10.510848 11.152265 10.504634 38 H 10.048674 10.634190 12.017442 12.841758 12.370591 39 H 8.152606 8.197133 9.483155 10.611975 10.585470 40 H 5.907125 6.143100 7.482443 8.487867 8.324946 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010021 4.969378 0.000000 35 H 2.826929 7.126645 4.785355 3.487392 0.000000 36 H 7.859422 8.783175 8.577348 5.236166 5.210872 37 H 9.129093 8.378746 9.263243 5.637358 6.806618 38 H 11.024129 9.108250 10.881014 7.021752 8.932118 39 H 9.440399 7.369283 9.486307 5.014756 8.081940 40 H 7.132131 6.466955 7.583438 2.759756 5.632369 41 H 3.363346 5.283854 4.234950 3.181684 4.520639 42 H 3.383818 7.982230 4.839167 6.933178 6.051493 43 H 2.132396 7.998788 4.107304 6.554534 4.561648 44 H 2.797582 5.158134 2.682907 3.643482 2.564175 45 H 4.097904 4.599051 3.786459 2.557944 3.027844 46 H 4.243010 7.410251 6.252576 2.657540 3.060027 47 H 4.430191 8.593117 6.840825 3.887159 2.515055 48 H 3.071198 7.888898 5.748346 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818514 10.104423 7.357868 5.461436 42 H 11.090580 12.234546 13.913010 11.588426 9.506436 43 H 9.720783 11.144202 13.114231 11.544342 9.240904 44 H 6.057811 7.089674 9.035806 8.288352 6.108139 45 H 4.862724 5.513364 7.320669 6.657528 4.598249 46 H 5.800486 6.886162 8.469133 6.398742 4.061193 47 H 5.352216 6.962537 8.868292 7.552912 5.162294 48 H 6.692205 8.111071 9.929689 8.105313 5.719420 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490857 6.388984 6.052363 4.763451 4.409806 47 H 4.893709 6.871959 5.985337 4.911935 4.828100 48 H 3.557460 5.133458 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713069852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 0.000007 -0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000417 0.000000097 2 9 0.000000334 0.000000928 0.000000541 3 9 -0.000000164 0.000000519 0.000000041 4 8 -0.000000073 0.000000017 -0.000000066 5 7 0.000000504 -0.000000065 0.000000471 6 7 0.000000488 -0.000000552 0.000000178 7 7 0.000000761 -0.000000311 0.000000639 8 7 -0.000000187 0.000000086 -0.000000152 9 7 -0.000000531 -0.000001763 -0.000000963 10 6 0.000000741 -0.000000523 0.000000340 11 6 0.000000664 -0.000000077 0.000000573 12 6 0.000000409 0.000000227 0.000000351 13 6 0.000000034 0.000000268 0.000000162 14 6 -0.000000084 0.000000561 0.000000041 15 6 -0.000000388 0.000000665 -0.000000142 16 6 -0.000000001 0.000000260 0.000000062 17 6 -0.000000105 0.000000044 -0.000000079 18 6 -0.000000186 -0.000000132 -0.000000227 19 6 -0.000000292 -0.000001625 -0.000000668 20 6 -0.000000228 -0.000000516 -0.000000337 21 6 -0.000000194 -0.000000745 -0.000000346 22 6 -0.000000345 -0.000001013 -0.000000478 23 6 -0.000000385 -0.000001155 -0.000000691 24 6 -0.000000400 -0.000000951 -0.000000705 25 6 -0.000000390 -0.000000601 -0.000000504 26 6 0.000000066 0.000000510 0.000000222 27 6 -0.000000020 0.000000400 0.000000063 28 6 -0.000000037 0.000000641 0.000000106 29 6 0.000000097 0.000000916 0.000000373 30 6 0.000000238 0.000001024 0.000000459 31 6 0.000000138 0.000000849 0.000000368 32 1 0.000000722 -0.000000875 0.000000351 33 1 0.000000702 0.000000246 0.000000683 34 1 -0.000000116 -0.000000107 -0.000000119 35 1 0.000000008 0.000000747 0.000000222 36 1 -0.000000115 0.000000023 -0.000000094 37 1 -0.000000077 -0.000000624 -0.000000227 38 1 -0.000000192 -0.000001211 -0.000000478 39 1 -0.000000510 -0.000001079 -0.000000761 40 1 -0.000000410 -0.000000488 -0.000000495 41 1 -0.000000145 0.000000175 -0.000000063 42 1 0.000000104 0.000001075 0.000000396 43 1 0.000000323 0.000001259 0.000000627 44 1 0.000000473 0.000000358 0.000000508 45 1 0.000000355 -0.000000009 0.000000300 46 1 -0.000000529 0.000000487 -0.000000301 47 1 -0.000000528 0.000000837 -0.000000187 48 1 -0.000000405 0.000000880 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000084 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 68 DE= 5.00D-11 DEPred=-1.09D-11 R=-4.60D+00 Trust test=-4.60D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00290 0.00395 0.00481 0.00748 Eigenvalues --- 0.00895 0.01007 0.01279 0.01577 0.01652 Eigenvalues --- 0.01823 0.01927 0.02052 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02222 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02275 Eigenvalues --- 0.02295 0.02301 0.02322 0.02351 0.02467 Eigenvalues --- 0.02514 0.02573 0.03095 0.03298 0.04387 Eigenvalues --- 0.04778 0.05032 0.05209 0.05488 0.05528 Eigenvalues --- 0.05614 0.05978 0.06708 0.06884 0.07368 Eigenvalues --- 0.07877 0.08518 0.08651 0.09570 0.12690 Eigenvalues --- 0.15391 0.15643 0.15793 0.15904 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16029 0.16053 0.16258 0.17354 0.17880 Eigenvalues --- 0.18909 0.19394 0.21228 0.22030 0.22159 Eigenvalues --- 0.22738 0.23035 0.23318 0.23445 0.23727 Eigenvalues --- 0.24119 0.24394 0.24712 0.24973 0.25000 Eigenvalues --- 0.25181 0.25546 0.25751 0.25899 0.26772 Eigenvalues --- 0.28336 0.29501 0.29709 0.30252 0.31110 Eigenvalues --- 0.32709 0.33360 0.34065 0.34600 0.34684 Eigenvalues --- 0.34741 0.34962 0.35041 0.35166 0.35523 Eigenvalues --- 0.35546 0.35576 0.35600 0.35608 0.35730 Eigenvalues --- 0.35832 0.35996 0.36046 0.36315 0.36415 Eigenvalues --- 0.38701 0.40616 0.40784 0.42679 0.42804 Eigenvalues --- 0.43357 0.43769 0.46097 0.46144 0.46550 Eigenvalues --- 0.47239 0.47296 0.47677 0.47734 0.48074 Eigenvalues --- 0.48426 0.48755 0.50115 0.51779 0.52229 Eigenvalues --- 0.52916 0.53139 0.54056 0.56000 0.59972 Eigenvalues --- 0.64382 0.67150 1.31014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.86179939D-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= 2.51978780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00002 -0.00002 1.26335 D6 -0.84482 -0.00000 0.00000 -0.00002 -0.00002 -0.84484 D7 -2.94321 0.00000 0.00000 -0.00002 -0.00002 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 0.00000 0.00000 -0.00000 -0.00000 0.03497 D14 -1.56403 0.00000 0.00000 0.00002 0.00002 -1.56402 D15 2.57670 0.00000 0.00000 0.00002 0.00002 2.57672 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54648 0.00000 0.00000 0.00002 0.00002 1.54650 D18 -0.59597 0.00000 0.00000 0.00002 0.00002 -0.59595 D19 -2.63600 0.00000 0.00000 0.00002 0.00002 -2.63598 D20 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 0.92206 0.00000 0.00000 0.00001 0.00001 0.92207 D31 3.03772 -0.00000 0.00000 0.00001 0.00001 3.03773 D32 -1.12699 0.00000 0.00000 0.00001 0.00001 -1.12699 D33 3.04866 0.00000 0.00000 0.00001 0.00001 3.04867 D34 -1.11886 -0.00000 0.00000 0.00001 0.00001 -1.11886 D35 0.99961 0.00000 0.00000 0.00001 0.00001 0.99961 D36 -1.14409 0.00000 0.00000 0.00000 0.00000 -1.14409 D37 0.97156 0.00000 0.00000 0.00000 0.00000 0.97157 D38 3.09003 0.00000 0.00000 0.00000 0.00000 3.09004 D39 -1.05287 0.00000 0.00000 -0.00000 -0.00000 -1.05287 D40 1.07699 0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D42 3.12002 0.00000 0.00000 -0.00000 -0.00000 3.12001 D43 -1.03331 0.00000 0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 0.00000 0.00000 -0.00000 -0.00000 1.03204 D45 1.00999 -0.00000 0.00000 -0.00000 -0.00000 1.00999 D46 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D47 -1.07798 0.00000 0.00000 -0.00000 -0.00000 -1.07799 D48 -0.01099 0.00000 0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 0.00000 0.00000 -1.05871 D52 -2.10732 0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00277 0.00000 0.00000 -0.00000 -0.00000 1.00277 D55 3.09709 0.00000 0.00000 -0.00000 -0.00000 3.09709 D56 -1.09513 0.00000 0.00000 -0.00000 -0.00000 -1.09513 D57 -1.14127 -0.00000 0.00000 -0.00000 -0.00000 -1.14127 D58 0.95306 -0.00000 0.00000 -0.00000 -0.00000 0.95305 D59 3.04402 -0.00000 0.00000 -0.00000 -0.00000 3.04402 D60 3.07935 0.00000 0.00000 -0.00000 -0.00000 3.07935 D61 -1.10951 0.00000 0.00000 -0.00000 -0.00000 -1.10951 D62 0.98145 0.00000 0.00000 -0.00000 -0.00000 0.98145 D63 2.38552 0.00000 0.00000 0.00004 0.00004 2.38556 D64 -0.78717 0.00000 0.00000 0.00004 0.00004 -0.78713 D65 -1.74504 0.00000 0.00000 0.00004 0.00004 -1.74500 D66 1.36546 0.00000 0.00000 0.00004 0.00004 1.36550 D67 0.32479 0.00000 0.00000 0.00004 0.00004 0.32483 D68 -2.84790 0.00000 0.00000 0.00003 0.00003 -2.84786 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D71 3.10664 0.00000 0.00000 0.00000 0.00000 3.10664 D72 -0.02166 -0.00000 0.00000 -0.00000 -0.00000 -0.02166 D73 2.84502 0.00000 0.00000 0.00003 0.00003 2.84505 D74 -0.29853 0.00000 0.00000 0.00003 0.00003 -0.29850 D75 -0.31053 0.00000 0.00000 0.00003 0.00003 -0.31050 D76 2.82911 0.00000 0.00000 0.00004 0.00004 2.82915 D77 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01054 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D84 3.14135 0.00000 0.00000 -0.00000 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0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.409205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926559 6.672184 2 9 0 -1.993566 10.817262 2.821845 3 9 0 2.363520 9.382169 -0.058476 4 8 0 1.085025 8.419775 4.465488 5 7 0 1.126411 11.195070 5.090715 6 7 0 2.138403 10.916502 5.943534 7 7 0 2.709332 12.614118 4.570784 8 7 0 -0.491442 7.381732 6.489788 9 7 0 3.767696 4.254681 11.992293 10 6 0 3.059587 11.790667 5.592800 11 6 0 1.488270 12.206427 4.283113 12 6 0 -0.102274 10.427899 5.114152 13 6 0 -0.055353 9.191502 4.177611 14 6 0 -1.350365 8.337804 4.372577 15 6 0 -1.366120 7.115855 3.443465 16 6 0 -1.476989 7.878969 5.802317 17 6 0 -2.193319 7.229861 8.033588 18 6 0 -0.873920 7.013855 7.765435 19 6 0 2.984741 4.723102 11.280308 20 6 0 0.121510 6.431386 8.682720 21 6 0 -0.114428 6.372591 10.060449 22 6 0 0.817928 5.811139 10.914695 23 6 0 2.013826 5.303045 10.398448 24 6 0 2.264777 5.363771 9.025183 25 6 0 1.323258 5.924394 8.178964 26 6 0 0.067494 9.650291 2.727966 27 6 0 1.176726 9.297955 1.963404 28 6 0 1.279842 9.738283 0.655704 29 6 0 0.315424 10.527912 0.056549 30 6 0 -0.796426 10.886778 0.807900 31 6 0 -0.896777 10.445727 2.113917 32 1 0 4.015598 11.841416 6.094829 33 1 0 0.838748 12.610034 3.519928 34 1 0 0.919196 7.979461 5.321636 35 1 0 -2.207799 8.972062 4.139027 36 1 0 -2.743539 7.004373 8.934271 37 1 0 -1.027671 6.783464 10.475226 38 1 0 0.628459 5.771591 11.980924 39 1 0 3.192466 4.969987 8.626589 40 1 0 1.512542 5.966354 7.113639 41 1 0 1.953104 8.681972 2.395779 42 1 0 0.435085 10.851237 -0.970225 43 1 0 -1.586100 11.502940 0.395125 44 1 0 -0.929084 11.081861 4.838025 45 1 0 -0.242555 10.104473 6.144844 46 1 0 -0.482486 6.499394 3.616553 47 1 0 -2.255758 6.510077 3.627326 48 1 0 -1.374977 7.425231 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914179 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649289 4.234056 4.798646 0.000000 5 N 5.479534 3.876179 5.597430 2.845151 0.000000 6 N 5.970084 5.179571 6.199111 3.086725 1.352415 7 N 7.663404 5.329609 5.656424 4.499108 2.188530 8 N 2.551467 5.245288 7.418377 2.767774 4.372230 9 N 9.342499 12.663204 13.171328 9.010968 10.137908 10 C 7.248541 5.844661 6.182418 4.066035 2.084225 11 C 6.630757 4.023465 5.252799 3.812427 1.343877 12 C 4.117085 2.997208 5.824927 2.421365 1.448712 13 C 4.044899 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698380 3.805328 5.595533 2.958522 5.056297 16 C 1.734964 4.217064 7.166451 2.939983 4.275581 17 C 1.718592 6.330214 9.533033 4.989466 5.950126 18 C 2.540229 6.337081 8.792242 4.087020 5.351449 19 C 8.188028 11.552832 12.274398 7.982236 9.146083 20 C 3.985085 7.619666 9.494327 4.760998 6.050207 21 C 4.700175 8.699635 10.843913 6.077273 7.035215 22 C 6.072746 9.922701 11.642663 6.961940 7.937293 23 C 6.758697 10.191697 11.229817 6.765847 7.979692 24 C 6.291636 9.292763 9.933284 5.614428 7.126006 25 C 4.977401 7.977480 8.994096 4.480355 6.111960 26 C 5.272509 2.370360 3.620481 2.359771 3.015001 27 C 6.427279 3.618835 2.345969 2.653306 3.658093 28 C 7.589750 4.070819 1.345819 4.036195 4.670663 29 C 7.834297 3.614143 2.349607 4.947249 5.142531 30 C 6.921652 2.343918 3.605512 4.796239 4.704769 31 C 5.608289 1.357258 4.059555 3.682649 3.676429 32 H 8.034995 6.918914 6.829380 4.790682 3.126245 33 H 6.814284 3.423938 5.054604 4.302674 2.133599 34 H 4.124326 4.773494 5.744499 0.976916 3.230542 35 H 2.846439 2.277197 6.219660 3.354741 4.118790 36 H 2.454006 7.243088 10.611572 6.052379 6.878326 37 H 4.423929 8.705097 11.367160 6.577078 7.286652 38 H 6.769688 10.780656 12.688336 7.981424 8.782771 39 H 7.115335 9.735533 9.776751 5.801475 7.451352 40 H 4.919011 7.365025 7.989442 3.635210 5.619679 41 H 6.570231 4.507461 2.584973 2.259646 3.776474 42 H 8.865949 4.503254 2.590041 5.990109 6.109922 43 H 7.357147 2.554438 4.505877 5.762696 5.431488 44 H 4.185161 2.295238 6.140515 3.358887 2.074061 45 H 3.535627 3.823143 6.767165 2.724135 2.043198 46 H 4.195016 4.643157 5.469550 2.620237 5.177941 47 H 3.434868 4.389691 6.570524 3.938311 5.960683 48 H 4.593020 3.474044 4.882167 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426927 0.000000 9 N 9.144504 11.228496 7.628649 0.000000 10 C 1.317482 1.358406 5.731763 9.911914 0.000000 11 C 2.200812 1.319075 5.662716 11.307409 2.087384 12 C 2.438696 3.602767 3.364961 10.019687 3.476148 13 C 3.302525 4.417281 2.968434 10.002858 4.296658 14 C 4.614010 5.899771 2.476773 10.046219 5.732267 15 C 5.742556 6.936214 3.180540 10.374240 6.786781 16 C 4.724151 6.439223 1.300447 8.885831 5.993814 17 C 6.059989 8.063326 2.302774 7.749629 7.372342 18 C 5.255860 7.376207 1.381629 6.857403 6.558258 19 C 8.219225 10.361549 6.488548 1.157307 9.072146 20 C 5.629144 7.863270 2.467351 5.383864 6.848489 21 C 6.532333 8.778765 3.729629 4.825811 7.706479 22 C 7.247126 9.492268 4.874528 3.504984 8.312784 23 C 7.167473 9.375349 5.086741 2.591423 8.141075 24 C 6.351799 8.520964 4.254074 3.506079 7.329255 25 C 5.530167 7.726096 2.875810 4.827495 6.642006 26 C 4.028874 4.377163 4.428326 11.341599 4.662735 27 C 4.402947 4.488235 5.190650 11.520693 4.788663 28 C 5.485114 5.063766 6.536613 12.836572 5.635130 29 C 6.175018 5.519182 7.206667 13.918822 6.306746 30 C 5.915136 5.425250 6.682979 13.780659 6.211370 31 C 4.909166 4.872590 5.357295 12.556619 5.437306 32 H 2.098146 2.150840 6.352809 9.612497 1.081002 33 H 3.229708 2.145554 6.158296 12.254453 3.146472 34 H 3.240283 5.024780 1.926592 8.153871 4.379509 35 H 5.091813 6.134262 3.316791 10.937734 6.148442 36 H 6.934163 8.957849 3.345121 7.701201 8.231058 37 H 6.902337 9.100778 4.065610 5.629546 8.100361 38 H 8.074660 10.298563 5.830893 3.486540 9.107569 39 H 6.608394 8.666932 4.894243 3.488627 7.466138 40 H 5.124920 7.217422 2.531490 5.640639 6.215217 41 H 4.196906 4.556786 4.942402 10.723187 4.594478 42 H 7.120787 6.243615 8.279354 14.921385 7.130486 43 H 6.708254 6.092749 7.438248 14.686548 6.977178 44 H 3.264807 3.956931 4.075635 10.947771 4.120872 45 H 2.523663 4.182059 2.755767 9.192108 3.748619 46 H 5.638682 6.963340 3.005674 9.656905 6.667038 47 H 6.640034 7.924743 3.473656 10.551848 7.746007 48 H 6.091830 6.952070 4.187251 11.338795 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896311 3.918946 2.562303 1.535141 0.000000 16 C 5.461469 2.976652 2.526552 1.506891 2.481697 17 C 7.237843 4.808641 4.825712 3.916773 4.665456 18 C 6.683511 4.390950 4.276059 3.673054 4.351102 19 C 10.353759 8.949629 8.925082 8.920536 9.277466 20 C 7.387535 5.362544 5.286353 4.937426 5.489202 21 C 8.365399 6.396213 6.523614 6.143410 6.775223 22 C 9.237259 7.470446 7.588002 7.340629 7.892504 23 C 9.237435 7.659360 7.622362 7.539142 7.942424 24 C 8.361347 6.822352 6.597991 6.600066 6.885404 25 C 7.393836 5.630877 5.346530 5.240361 5.574700 26 C 3.312238 2.515428 1.525467 2.537261 2.998426 27 C 3.733272 3.583270 2.536151 3.621077 3.663088 28 C 4.392411 4.718429 3.805988 4.763872 4.652941 29 C 4.696470 5.075807 4.348174 5.118548 5.093224 30 C 4.363304 4.385911 3.844229 4.417130 4.635797 31 C 3.673408 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462805 5.222108 6.635888 7.636986 33 H 1.080384 2.861605 3.594206 4.875569 5.920582 34 H 4.389717 2.661071 1.930695 2.485966 3.081560 35 H 4.913533 2.739263 2.163947 1.091797 2.153540 36 H 8.161056 5.769759 5.885209 4.952577 5.662036 37 H 8.607017 6.548235 6.812048 6.305745 7.047743 38 H 10.069890 8.328730 8.547227 8.269712 8.869814 39 H 8.610234 7.278828 6.939951 7.076448 7.228432 40 H 6.852078 5.148880 4.634667 4.618813 4.803980 41 H 4.024908 3.829150 2.732845 3.865112 3.816756 42 H 5.526600 6.122712 5.430973 6.168526 6.056244 43 H 5.006306 5.062278 4.689683 5.088593 5.346708 44 H 2.723266 1.089737 2.184722 2.814954 4.226701 45 H 3.298485 1.089316 2.176824 2.736657 4.182306 46 H 6.074406 4.221435 2.782925 2.168994 1.091234 47 H 6.848081 4.711420 3.512070 2.171571 1.091891 48 H 5.883475 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160552 3.753890 2.487071 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877805 7.244401 6.563979 10.535792 7.381051 28 C 6.127381 8.531600 7.912615 11.871855 8.758441 29 C 6.575979 8.989109 8.555119 12.914869 9.551438 30 C 5.869777 8.217963 7.963217 12.726329 9.094279 31 C 4.530915 6.860417 6.611953 11.482045 7.765373 32 H 6.779016 7.973448 7.071326 8.866919 7.150491 33 H 5.740637 7.649367 7.230130 11.270869 8.083597 34 H 2.445987 4.195752 3.181165 7.097614 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742189 2.723910 4.581779 2.158160 38 H 6.859237 5.066601 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783511 4.021960 2.686503 4.590662 2.147846 41 H 4.900495 7.147471 6.293479 9.781195 6.924269 42 H 7.639224 10.054428 9.630719 13.933067 10.621335 43 H 6.510207 8.773484 8.659131 13.614184 9.865131 44 H 3.389480 5.162152 5.012129 9.861787 6.124732 45 H 2.567883 3.954268 3.546387 8.108489 4.479389 46 H 2.769445 4.792778 4.198942 8.597093 5.102498 47 H 2.685319 4.465102 4.391722 9.445859 5.587004 48 H 3.436883 5.698989 5.407394 10.257729 6.537348 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033787 9.073300 9.029011 7.928257 6.721058 27 C 8.705571 9.613128 9.370699 8.156616 7.073582 28 C 10.085688 10.994668 10.729917 9.494980 8.434872 29 C 10.841102 11.849042 11.710622 10.531132 9.390513 30 C 10.317590 11.424340 11.447890 10.363315 9.135146 31 C 8.963810 10.093231 10.176062 9.142609 7.883895 32 H 7.917784 8.355863 8.079512 7.322037 6.826672 33 H 9.088050 10.045297 10.103807 9.211390 8.163280 34 H 5.109478 5.999516 5.842554 4.729555 3.542723 35 H 6.797256 8.065738 8.394292 7.543091 6.170715 36 H 2.929104 4.246167 5.260310 5.270965 4.275007 37 H 1.083914 2.131851 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267714 9.061028 8.686975 7.420013 6.437869 42 H 11.917886 12.915126 12.748395 11.548517 10.429299 43 H 11.041050 12.199889 12.307096 11.269274 10.008630 44 H 7.079167 8.231554 8.542466 7.773647 6.544797 45 H 5.410668 6.504524 6.799861 6.087473 4.905351 46 H 6.455644 7.444974 7.325088 6.171740 4.940336 47 H 6.781539 7.939887 8.095330 7.133451 5.819776 48 H 7.837398 8.942287 8.944837 7.837707 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632435 5.621126 6.441398 7.202597 7.212387 33 H 3.159448 3.675168 4.079865 4.074812 3.605343 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308967 8.319974 9.601902 10.029284 9.214239 37 H 8.332954 9.145116 10.510879 11.152292 10.504658 38 H 10.048693 10.634216 12.017469 12.841780 12.370606 39 H 8.152573 8.197106 9.483132 10.611950 10.585441 40 H 5.907088 6.143066 7.482414 8.487840 8.324917 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319671 3.649360 4.728936 5.435002 5.218834 47 H 4.008403 4.724706 5.634920 5.958559 5.406877 48 H 2.672289 3.194735 3.928173 4.238161 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475109 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010013 4.969389 0.000000 35 H 2.826931 7.126641 4.785349 3.487393 0.000000 36 H 7.859432 8.783242 8.577372 5.236177 5.210871 37 H 9.129118 8.378861 9.263293 5.637392 6.806620 38 H 11.024143 9.108326 10.881037 7.021776 8.932118 39 H 9.440367 7.369118 9.486216 5.014719 8.081935 40 H 7.132098 6.466808 7.583352 2.759698 5.632365 41 H 3.363346 5.283837 4.234993 3.181686 4.520639 42 H 3.383818 7.982200 4.839193 6.933179 6.051495 43 H 2.132395 7.998763 4.107303 6.554534 4.561650 44 H 2.797584 5.158135 2.682894 3.643474 2.564169 45 H 4.097905 4.599058 3.786453 2.557931 3.027844 46 H 4.243006 7.410250 6.252592 2.657558 3.060027 47 H 4.430190 8.593117 6.840831 3.887172 2.515056 48 H 3.071195 7.888891 5.748359 3.758142 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744092 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818549 10.104455 7.357842 5.461399 42 H 11.090584 12.234573 13.913032 11.588403 9.506411 43 H 9.720790 11.144223 13.114243 11.544313 9.240876 44 H 6.057836 7.089708 9.035813 8.288268 6.108057 45 H 4.862761 5.513413 7.320681 6.657430 4.598147 46 H 5.800472 6.886168 8.469156 6.398813 4.061266 47 H 5.352188 6.962519 8.868296 7.552990 5.162374 48 H 6.692190 8.111072 9.929704 8.105367 5.719471 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388976 6.052357 4.763449 4.409809 47 H 4.893706 6.871956 5.985335 4.911931 4.828102 48 H 3.557461 5.133454 4.547523 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712899181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000011 -0.000021 0.000024 Rot= 1.000000 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000000468 0.000000062 2 9 0.000000369 0.000000879 0.000000473 3 9 -0.000000172 0.000000544 0.000000023 4 8 -0.000000091 -0.000000012 -0.000000009 5 7 0.000000540 0.000000035 0.000000236 6 7 0.000000491 -0.000000277 0.000000429 7 7 0.000000672 -0.000000269 0.000000541 8 7 -0.000000141 -0.000000095 -0.000000068 9 7 -0.000000561 -0.000001773 -0.000000995 10 6 0.000000696 -0.000000831 0.000000423 11 6 0.000000795 -0.000000061 0.000000627 12 6 0.000000289 -0.000000118 0.000000359 13 6 0.000000130 0.000000584 0.000000054 14 6 -0.000000144 0.000000269 0.000000168 15 6 -0.000000284 0.000000793 -0.000000092 16 6 -0.000000271 0.000000473 -0.000000018 17 6 -0.000000262 0.000000141 -0.000000049 18 6 -0.000000076 -0.000000107 -0.000000415 19 6 -0.000000367 -0.000001556 -0.000000743 20 6 -0.000000216 -0.000000544 -0.000000188 21 6 -0.000000161 -0.000000637 -0.000000417 22 6 -0.000000067 -0.000001091 -0.000000571 23 6 -0.000000482 -0.000001133 -0.000000646 24 6 -0.000000480 -0.000000981 -0.000000597 25 6 -0.000000327 -0.000000750 -0.000000488 26 6 0.000000008 0.000000498 0.000000261 27 6 0.000000021 0.000000416 0.000000020 28 6 -0.000000012 0.000000571 0.000000268 29 6 0.000000071 0.000000965 0.000000286 30 6 0.000000271 0.000001005 0.000000423 31 6 0.000000104 0.000000854 0.000000553 32 1 0.000000723 -0.000000807 0.000000329 33 1 0.000000708 0.000000219 0.000000640 34 1 -0.000000096 -0.000000124 -0.000000118 35 1 -0.000000044 0.000000742 0.000000191 36 1 -0.000000072 0.000000000 -0.000000071 37 1 -0.000000086 -0.000000553 -0.000000214 38 1 -0.000000176 -0.000001166 -0.000000478 39 1 -0.000000550 -0.000001137 -0.000000763 40 1 -0.000000450 -0.000000505 -0.000000538 41 1 -0.000000148 0.000000212 -0.000000080 42 1 0.000000084 0.000001074 0.000000403 43 1 0.000000303 0.000001252 0.000000602 44 1 0.000000475 0.000000404 0.000000470 45 1 0.000000416 0.000000000 0.000000329 46 1 -0.000000561 0.000000470 -0.000000325 47 1 -0.000000551 0.000000806 -0.000000194 48 1 -0.000000392 0.000000855 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 69 DE= 6.37D-12 DEPred=-5.41D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00283 0.00360 0.00413 0.00676 Eigenvalues --- 0.00892 0.00996 0.01287 0.01555 0.01646 Eigenvalues --- 0.01821 0.01923 0.02037 0.02118 0.02125 Eigenvalues --- 0.02176 0.02190 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02275 Eigenvalues --- 0.02295 0.02301 0.02319 0.02342 0.02473 Eigenvalues --- 0.02512 0.02582 0.03090 0.03299 0.04397 Eigenvalues --- 0.04770 0.04951 0.05200 0.05460 0.05527 Eigenvalues --- 0.05612 0.05975 0.06706 0.06857 0.07292 Eigenvalues --- 0.07359 0.08515 0.08604 0.09543 0.12652 Eigenvalues --- 0.15315 0.15536 0.15794 0.15890 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16027 0.16047 0.16241 0.17321 0.17779 Eigenvalues --- 0.18914 0.19409 0.21214 0.22028 0.22135 Eigenvalues --- 0.22736 0.23002 0.23296 0.23429 0.23729 Eigenvalues --- 0.24143 0.24364 0.24704 0.24987 0.25000 Eigenvalues --- 0.25187 0.25695 0.25852 0.25914 0.26935 Eigenvalues --- 0.28281 0.29518 0.29678 0.30254 0.30744 Eigenvalues --- 0.32658 0.33342 0.34064 0.34582 0.34678 Eigenvalues --- 0.34742 0.34935 0.34981 0.35123 0.35519 Eigenvalues --- 0.35539 0.35576 0.35598 0.35607 0.35717 Eigenvalues --- 0.35829 0.35971 0.36039 0.36317 0.36428 Eigenvalues --- 0.38569 0.40565 0.40667 0.42698 0.42764 Eigenvalues --- 0.43322 0.43677 0.46081 0.46154 0.46514 Eigenvalues --- 0.47232 0.47274 0.47690 0.47738 0.47823 Eigenvalues --- 0.48416 0.48749 0.49927 0.51616 0.52236 Eigenvalues --- 0.52903 0.53021 0.54051 0.56089 0.59905 Eigenvalues --- 0.64449 0.67062 1.30780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.06358001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49428036D-03 Quartic linear search produced a step of -0.63490. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A80 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 -0.00000 0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00001 0.00000 0.00001 1.26337 D6 -0.84484 0.00000 0.00001 0.00000 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 -0.00000 -0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.290872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926595 6.672195 2 9 0 -1.993576 10.817249 2.821836 3 9 0 2.363527 9.382179 -0.058472 4 8 0 1.085031 8.419795 4.465495 5 7 0 1.126395 11.195084 5.090718 6 7 0 2.138374 10.916531 5.943557 7 7 0 2.709323 12.614125 4.570787 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767687 4.254639 11.992278 10 6 0 3.059563 11.790691 5.592822 11 6 0 1.488266 12.206428 4.283105 12 6 0 -0.102288 10.427909 5.114148 13 6 0 -0.055353 9.191510 4.177611 14 6 0 -1.350358 8.337799 4.372576 15 6 0 -1.366092 7.115842 3.443474 16 6 0 -1.476983 7.878974 5.802319 17 6 0 -2.193309 7.229892 8.033598 18 6 0 -0.873914 7.013865 7.765438 19 6 0 2.984733 4.723069 11.280296 20 6 0 0.121512 6.431385 8.682719 21 6 0 -0.114408 6.372620 10.060452 22 6 0 0.817944 5.811158 10.914695 23 6 0 2.013822 5.303023 10.398439 24 6 0 2.264755 5.363719 9.025170 25 6 0 1.323239 5.924352 8.178954 26 6 0 0.067494 9.650295 2.727965 27 6 0 1.176730 9.297964 1.963406 28 6 0 1.279845 9.738288 0.655705 29 6 0 0.315423 10.527908 0.056545 30 6 0 -0.796432 10.886768 0.807893 31 6 0 -0.896782 10.445721 2.113911 32 1 0 4.015566 11.841449 6.094865 33 1 0 0.838754 12.610021 3.519903 34 1 0 0.919199 7.979472 5.321638 35 1 0 -2.207797 8.972044 4.139014 36 1 0 -2.743526 7.004417 8.934285 37 1 0 -1.027635 6.783527 10.475234 38 1 0 0.628489 5.771633 11.980928 39 1 0 3.192428 4.969902 8.626570 40 1 0 1.512510 5.966290 7.113626 41 1 0 1.953112 8.681989 2.395785 42 1 0 0.435082 10.851231 -0.970230 43 1 0 -1.586110 11.502922 0.395114 44 1 0 -0.929099 11.081866 4.838015 45 1 0 -0.242573 10.104485 6.144840 46 1 0 -0.482455 6.499390 3.616577 47 1 0 -2.255727 6.510058 3.627329 48 1 0 -1.374939 7.425209 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649284 4.234056 4.798647 0.000000 5 N 5.479502 3.876185 5.597435 2.845144 0.000000 6 N 5.970044 5.179577 6.199136 3.086728 1.352415 7 N 7.663372 5.329620 5.656420 4.499090 2.188530 8 N 2.551467 5.245292 7.418377 2.767778 4.372239 9 N 9.342498 12.663215 13.171329 9.010973 10.137935 10 C 7.248502 5.844670 6.182436 4.066027 2.084225 11 C 6.630730 4.023475 5.252785 3.812408 1.343877 12 C 4.117056 2.997207 5.824928 2.421363 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994361 5.875190 2.438540 3.848910 15 C 3.698400 3.805337 5.595531 2.958517 5.056295 16 C 1.734964 4.217061 7.166451 2.939984 4.275575 17 C 1.718592 6.330204 9.533031 4.989463 5.950103 18 C 2.540229 6.337080 8.792241 4.087020 5.351445 19 C 8.188028 11.552842 12.274399 7.982241 9.146108 20 C 3.985085 7.619669 9.494327 4.761000 6.050214 21 C 4.700175 8.699630 10.843903 6.077263 7.035198 22 C 6.072747 9.922700 11.642655 6.961933 7.937286 23 C 6.758696 10.191705 11.229818 6.765851 7.979713 24 C 6.291634 9.292779 9.933295 5.614445 7.126051 25 C 4.977399 7.977495 8.994107 4.480375 6.112002 26 C 5.272500 2.370360 3.620481 2.359772 3.015004 27 C 6.427274 3.618835 2.345969 2.653307 3.658097 28 C 7.589745 4.070819 1.345819 4.036196 4.670668 29 C 7.834291 3.614143 2.349607 4.947250 5.142538 30 C 6.921642 2.343918 3.605512 4.796239 4.704775 31 C 5.608277 1.357258 4.059555 3.682650 3.676434 32 H 8.034954 6.918923 6.829407 4.790678 3.126245 33 H 6.814264 3.423949 5.054569 4.302649 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230545 35 H 2.846437 2.277198 6.219655 3.354741 4.118796 36 H 2.454006 7.243076 10.611571 6.052374 6.878298 37 H 4.423931 8.705083 11.367143 6.577059 7.286611 38 H 6.769689 10.780651 12.688323 7.981411 8.782751 39 H 7.115333 9.735556 9.776770 5.801502 7.451418 40 H 4.919008 7.365047 7.989464 3.635248 5.619745 41 H 6.570229 4.507461 2.584973 2.259648 3.776476 42 H 8.865943 4.503254 2.590041 5.990110 6.109929 43 H 7.357136 2.554438 4.505877 5.762696 5.431495 44 H 4.185134 2.295237 6.140513 3.358886 2.074062 45 H 3.535590 3.823140 6.767168 2.724135 2.043196 46 H 4.195032 4.643168 5.469558 2.620235 5.177937 47 H 3.434901 4.389696 6.570518 3.938309 5.960681 48 H 4.593040 3.474060 4.882156 3.364390 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426929 0.000000 9 N 9.144534 11.228520 7.628647 0.000000 10 C 1.317482 1.358406 5.731764 9.911940 0.000000 11 C 2.200812 1.319075 5.662721 11.307434 2.087384 12 C 2.438696 3.602768 3.364973 10.019713 3.476148 13 C 3.302530 4.417274 2.968440 10.002867 4.296657 14 C 4.614010 5.899767 2.476770 10.046215 5.732265 15 C 5.742555 6.936206 3.180523 10.374209 6.786776 16 C 4.724141 6.439214 1.300447 8.885830 5.993802 17 C 6.059955 8.063300 2.302774 7.749629 7.372308 18 C 5.255848 7.376198 1.381629 6.857402 6.558244 19 C 8.219251 10.361570 6.488546 1.157307 9.072169 20 C 5.629145 7.863270 2.467350 5.383864 6.848486 21 C 6.532303 8.778739 3.729626 4.825811 7.706446 22 C 7.247109 9.492252 4.874525 3.504984 8.312762 23 C 7.167493 9.375364 5.086740 2.591423 8.141091 24 C 6.351853 8.521007 4.254074 3.506079 7.329305 25 C 5.530217 7.726134 2.875812 4.827494 6.642050 26 C 4.028887 4.377162 4.428329 11.341606 4.662744 27 C 4.402967 4.488229 5.190651 11.520697 4.788674 28 C 5.485135 5.063765 6.536614 12.836575 5.635146 29 C 6.175038 5.519188 7.206668 13.918827 6.306765 30 C 5.915151 5.425260 6.682981 13.780667 6.211386 31 C 4.909177 4.872598 5.357298 12.556628 5.437318 32 H 2.098146 2.150840 6.352809 9.612524 1.081002 33 H 3.229708 2.145554 6.158301 12.254476 3.146472 34 H 3.240292 5.024772 1.926595 8.153876 4.379508 35 H 5.091818 6.134268 3.316793 10.937736 6.148448 36 H 6.934121 8.957817 3.345121 7.701200 8.231016 37 H 6.902278 9.100726 4.065606 5.629547 8.100298 38 H 8.074625 10.298531 5.830890 3.486540 9.107528 39 H 6.608478 8.667001 4.894244 3.488627 7.466220 40 H 5.125003 7.217486 2.531492 5.640640 6.215293 41 H 4.196926 4.556773 4.942403 10.723189 4.594486 42 H 7.120808 6.243624 8.279355 14.921390 7.130507 43 H 6.708267 6.092763 7.438250 14.686557 6.977195 44 H 3.264805 3.956936 4.075650 10.947799 4.120873 45 H 2.523656 4.182059 2.755782 9.192139 3.748615 46 H 5.638680 6.963328 3.005649 9.656862 6.667030 47 H 6.640033 7.924737 3.473640 10.551815 7.746002 48 H 6.091831 6.952062 4.187236 11.338761 6.995369 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896304 3.918946 2.562302 1.535141 0.000000 16 C 5.461462 2.976648 2.526551 1.506891 2.481696 17 C 7.237824 4.808624 4.825705 3.916773 4.665462 18 C 6.683506 4.390950 4.276059 3.673052 4.351093 19 C 10.353780 8.949653 8.925090 8.920532 9.277437 20 C 7.387539 5.362555 5.286357 4.937424 5.489184 21 C 8.365382 6.396205 6.523607 6.143406 6.775212 22 C 9.237251 7.470447 7.587999 7.340625 7.892488 23 C 9.237452 7.659381 7.622370 7.539138 7.942397 24 C 8.361387 6.822391 6.598009 6.600063 6.885370 25 C 7.393873 5.630914 5.346549 5.240359 5.574668 26 C 3.312230 2.515428 1.525467 2.537261 2.998428 27 C 3.733258 3.583271 2.536151 3.621075 3.663086 28 C 4.392400 4.718430 3.805988 4.763871 4.652941 29 C 4.696466 5.075808 4.348174 5.118547 5.093228 30 C 4.363306 4.385911 3.844229 4.417130 4.635804 31 C 3.673410 3.103700 2.557324 3.122600 3.616087 32 H 3.130963 4.462805 5.222109 6.635886 7.636981 33 H 1.080384 2.861606 3.594193 4.875566 5.920574 34 H 4.389709 2.661077 1.930696 2.485962 3.081543 35 H 4.913541 2.739269 2.163948 1.091797 2.153539 36 H 8.161033 5.769739 5.885202 4.952577 5.662045 37 H 8.606979 6.548209 6.812032 6.305740 7.047740 38 H 10.069870 8.328722 8.547219 8.269708 8.869801 39 H 8.610294 7.278880 6.939978 7.076447 7.228391 40 H 6.852136 5.148935 4.634698 4.618812 4.803940 41 H 4.024889 3.829151 2.732846 3.865110 3.816750 42 H 5.526597 6.122713 5.430973 6.168525 6.056248 43 H 5.006314 5.062278 4.689683 5.088593 5.346716 44 H 2.723273 1.089737 2.184722 2.814959 4.226707 45 H 3.298488 1.089316 2.176824 2.736656 4.182303 46 H 6.074395 4.221434 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512070 2.171571 1.091891 48 H 5.883468 4.244816 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763085 10.292241 6.769298 27 C 4.877804 7.244398 6.563979 10.535795 7.381052 28 C 6.127380 8.531597 7.912614 11.871858 8.758442 29 C 6.575978 8.989105 8.555118 12.914874 9.551439 30 C 5.869775 8.217957 7.963216 12.726336 9.094281 31 C 4.530913 6.860410 6.611952 11.482052 7.765375 32 H 6.779004 7.973410 7.071309 8.866942 7.150485 33 H 5.740633 7.649355 7.230129 11.270889 8.083604 34 H 2.445985 4.195748 3.181165 7.097619 3.785465 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293479 9.781198 6.924270 42 H 7.639222 10.054424 9.630718 13.933071 10.621336 43 H 6.510205 8.773477 8.659130 13.614192 9.865134 44 H 3.389480 5.162139 5.012134 9.861814 6.124746 45 H 2.567876 3.954246 3.546388 8.108518 4.479403 46 H 2.769442 4.792779 4.198925 8.597052 5.102470 47 H 2.685322 4.465116 4.391716 9.445828 5.586987 48 H 3.436883 5.698995 5.407385 10.257698 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073296 9.029017 7.928272 6.721074 27 C 8.705563 9.613122 9.370702 8.156629 7.073596 28 C 10.085680 10.994662 10.729920 9.494992 8.434884 29 C 10.841095 11.849037 11.710626 10.531144 9.390525 30 C 10.317584 11.424337 11.447895 10.363329 9.135159 31 C 8.963804 10.093228 10.176068 9.142624 7.883909 32 H 7.917743 8.355834 8.079526 7.322091 6.826719 33 H 9.088040 10.045294 10.103824 9.211425 8.163311 34 H 5.109469 5.999510 5.842558 4.729571 3.542742 35 H 6.797258 8.065740 8.394295 7.543094 6.170718 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061021 8.686977 7.420026 6.437883 42 H 11.917879 12.915121 12.748398 11.548529 10.429311 43 H 11.041044 12.199887 12.307102 11.269288 10.008642 44 H 7.079165 8.231560 8.542490 7.773686 6.544834 45 H 5.410662 6.504528 6.799887 6.087517 4.905395 46 H 6.455622 7.444946 7.325049 6.171693 4.940292 47 H 6.781535 7.939875 8.095302 7.133411 5.819738 48 H 7.837385 8.942269 8.944808 7.837671 6.554628 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621143 6.441422 7.202621 7.212407 33 H 3.159429 3.675137 4.079834 4.074791 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761889 4.036647 4.988409 5.045186 4.093224 36 H 7.308961 8.319971 9.601899 10.029279 9.214232 37 H 8.332938 9.145099 10.510863 11.152277 10.504643 38 H 10.048684 10.634205 12.017458 12.841770 12.370598 39 H 8.152596 8.197128 9.483152 10.611970 10.585462 40 H 5.907113 6.143091 7.482437 8.487861 8.324938 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488795 5.708105 6.128456 5.422336 46 H 3.319680 3.649368 4.728945 5.435016 5.218848 47 H 4.008403 4.724703 5.634916 5.958559 5.406879 48 H 2.672288 3.194726 3.928167 4.238163 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010014 4.969377 0.000000 35 H 2.826929 7.126646 4.785358 3.487392 0.000000 36 H 7.859424 8.783195 8.577358 5.236173 5.210872 37 H 9.129103 8.378788 9.263265 5.637376 6.806620 38 H 11.024135 9.108276 10.881025 7.021766 8.932119 39 H 9.440389 7.369209 9.486266 5.014744 8.081938 40 H 7.132120 6.466890 7.583400 2.759736 5.632367 41 H 3.363346 5.283853 4.234958 3.181685 4.520635 42 H 3.383818 7.982227 4.839172 6.933179 6.051490 43 H 2.132395 7.998783 4.107304 6.554534 4.561647 44 H 2.797582 5.158135 2.682906 3.643480 2.564180 45 H 4.097904 4.599053 3.786459 2.557940 3.027848 46 H 4.243018 7.410243 6.252580 2.657538 3.060027 47 H 4.430192 8.593112 6.840826 3.887160 2.515053 48 H 3.071204 7.888888 5.748348 3.758123 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818532 10.104442 7.357864 5.461426 42 H 11.090579 12.234558 13.913022 11.588423 9.506431 43 H 9.720782 11.144210 13.114236 11.544333 9.240895 44 H 6.057819 7.089688 9.035810 8.288319 6.108108 45 H 4.862735 5.513384 7.320675 6.657489 4.598209 46 H 5.800476 6.886156 8.469132 6.398759 4.061211 47 H 5.352208 6.962529 8.868291 7.552938 5.162321 48 H 6.692200 8.111069 9.929690 8.105324 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970753 4.510911 0.000000 45 H 4.571645 7.186171 6.067954 1.770419 0.000000 46 H 3.490853 6.388989 6.052372 4.763453 4.409803 47 H 4.893700 6.871956 5.985339 4.911937 4.828100 48 H 3.557445 5.133456 4.547536 4.419074 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713937620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000016 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 0.000014 -0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3510 3432. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000315 0.000000014 2 9 0.000000293 0.000000926 0.000000529 3 9 -0.000000212 0.000000557 0.000000079 4 8 -0.000000160 -0.000000021 -0.000000062 5 7 0.000000567 -0.000000158 0.000000368 6 7 0.000000473 -0.000000516 0.000000213 7 7 0.000000706 -0.000000382 0.000000575 8 7 -0.000000109 0.000000047 -0.000000134 9 7 -0.000000515 -0.000001799 -0.000000957 10 6 0.000000709 -0.000000516 0.000000380 11 6 0.000000717 0.000000121 0.000000653 12 6 0.000000371 0.000000161 0.000000373 13 6 0.000000119 0.000000245 0.000000121 14 6 -0.000000107 0.000000421 0.000000033 15 6 -0.000000427 0.000000691 -0.000000148 16 6 -0.000000228 0.000000347 -0.000000002 17 6 -0.000000123 0.000000173 0.000000003 18 6 -0.000000170 -0.000000179 -0.000000289 19 6 -0.000000410 -0.000001535 -0.000000763 20 6 -0.000000196 -0.000000513 -0.000000296 21 6 -0.000000203 -0.000000777 -0.000000343 22 6 -0.000000213 -0.000001019 -0.000000522 23 6 -0.000000358 -0.000001187 -0.000000673 24 6 -0.000000438 -0.000001015 -0.000000589 25 6 -0.000000359 -0.000000566 -0.000000492 26 6 0.000000124 0.000000498 0.000000248 27 6 -0.000000063 0.000000421 0.000000104 28 6 0.000000055 0.000000604 0.000000076 29 6 0.000000079 0.000000928 0.000000381 30 6 0.000000203 0.000001009 0.000000479 31 6 0.000000197 0.000000828 0.000000377 32 1 0.000000707 -0.000000855 0.000000357 33 1 0.000000704 0.000000216 0.000000680 34 1 -0.000000067 -0.000000044 -0.000000110 35 1 0.000000059 0.000000822 0.000000256 36 1 -0.000000100 0.000000032 -0.000000080 37 1 -0.000000076 -0.000000574 -0.000000231 38 1 -0.000000176 -0.000001178 -0.000000484 39 1 -0.000000543 -0.000001115 -0.000000767 40 1 -0.000000440 -0.000000519 -0.000000524 41 1 -0.000000133 0.000000195 -0.000000056 42 1 0.000000104 0.000001078 0.000000391 43 1 0.000000320 0.000001251 0.000000610 44 1 0.000000467 0.000000354 0.000000480 45 1 0.000000378 0.000000021 0.000000326 46 1 -0.000000541 0.000000500 -0.000000324 47 1 -0.000000530 0.000000822 -0.000000176 48 1 -0.000000412 0.000000883 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000031 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 70 DE= -1.68D-11 DEPred=-1.29D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00289 0.00397 0.00462 0.00680 Eigenvalues --- 0.00890 0.00988 0.01270 0.01537 0.01642 Eigenvalues --- 0.01821 0.01917 0.02016 0.02117 0.02125 Eigenvalues --- 0.02175 0.02190 0.02222 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02318 0.02340 0.02461 Eigenvalues --- 0.02513 0.02575 0.03093 0.03295 0.04390 Eigenvalues --- 0.04775 0.04939 0.05193 0.05466 0.05528 Eigenvalues --- 0.05615 0.05970 0.06708 0.06863 0.07316 Eigenvalues --- 0.07717 0.08518 0.08626 0.09557 0.12677 Eigenvalues --- 0.15332 0.15574 0.15800 0.15883 0.15989 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16047 0.16254 0.17319 0.17749 Eigenvalues --- 0.18915 0.19392 0.21198 0.22028 0.22147 Eigenvalues --- 0.22725 0.23023 0.23287 0.23435 0.23728 Eigenvalues --- 0.24127 0.24362 0.24683 0.24977 0.25001 Eigenvalues --- 0.25192 0.25520 0.25764 0.25915 0.26844 Eigenvalues --- 0.28187 0.29485 0.29687 0.30222 0.30677 Eigenvalues --- 0.32692 0.33395 0.34049 0.34575 0.34684 Eigenvalues --- 0.34743 0.34936 0.34974 0.35112 0.35522 Eigenvalues --- 0.35538 0.35576 0.35599 0.35609 0.35714 Eigenvalues --- 0.35833 0.35966 0.36043 0.36308 0.36463 Eigenvalues --- 0.38580 0.40448 0.40664 0.42682 0.42752 Eigenvalues --- 0.43319 0.43682 0.46098 0.46152 0.46504 Eigenvalues --- 0.47219 0.47269 0.47720 0.47749 0.47829 Eigenvalues --- 0.48427 0.48770 0.49965 0.51634 0.52257 Eigenvalues --- 0.52922 0.53073 0.54043 0.56018 0.59918 Eigenvalues --- 0.64449 0.67121 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.25900063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45394004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.656484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977375 7.926569 6.672187 2 9 0 -1.993567 10.817258 2.821844 3 9 0 2.363525 9.382173 -0.058473 4 8 0 1.085027 8.419777 4.465489 5 7 0 1.126407 11.195073 5.090713 6 7 0 2.138401 10.916508 5.943530 7 7 0 2.709323 12.614128 4.570781 8 7 0 -0.491442 7.381729 6.489787 9 7 0 3.767692 4.254669 11.992290 10 6 0 3.059582 11.790676 5.592794 11 6 0 1.488261 12.206433 4.283113 12 6 0 -0.102276 10.427899 5.114152 13 6 0 -0.055352 9.191502 4.177612 14 6 0 -1.350363 8.337801 4.372577 15 6 0 -1.366114 7.115851 3.443467 16 6 0 -1.476988 7.878969 5.802318 17 6 0 -2.193317 7.229870 8.033591 18 6 0 -0.873919 7.013857 7.765436 19 6 0 2.984737 4.723092 11.280306 20 6 0 0.121510 6.431386 8.682721 21 6 0 -0.114424 6.372598 10.060450 22 6 0 0.817931 5.811143 10.914696 23 6 0 2.013824 5.303039 10.398446 24 6 0 2.264770 5.363757 9.025181 25 6 0 1.323252 5.924383 8.178962 26 6 0 0.067495 9.650291 2.727967 27 6 0 1.176729 9.297957 1.963406 28 6 0 1.279845 9.738285 0.655706 29 6 0 0.315427 10.527913 0.056550 30 6 0 -0.796425 10.886776 0.807900 31 6 0 -0.896776 10.445725 2.113917 32 1 0 4.015594 11.841428 6.094822 33 1 0 0.838736 12.610039 3.519930 34 1 0 0.919197 7.979460 5.321636 35 1 0 -2.207798 8.972057 4.139024 36 1 0 -2.743536 7.004387 8.934275 37 1 0 -1.027663 6.783480 10.475228 38 1 0 0.628466 5.771602 11.980926 39 1 0 3.192454 4.969963 8.626585 40 1 0 1.512533 5.966337 7.113636 41 1 0 1.953108 8.681976 2.395782 42 1 0 0.435087 10.851238 -0.970224 43 1 0 -1.586100 11.502936 0.395124 44 1 0 -0.929088 11.081858 4.838028 45 1 0 -0.242553 10.104472 6.144845 46 1 0 -0.482479 6.499392 3.616558 47 1 0 -2.255752 6.510072 3.627326 48 1 0 -1.374968 7.425225 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914174 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798645 0.000000 5 N 5.479527 3.876178 5.597427 2.845152 0.000000 6 N 5.970079 5.179569 6.199105 3.086725 1.352415 7 N 7.663396 5.329605 5.656421 4.499111 2.188530 8 N 2.551466 5.245288 7.418377 2.767775 4.372235 9 N 9.342498 12.663205 13.171328 9.010968 10.137917 10 C 7.248536 5.844658 6.182411 4.066036 2.084225 11 C 6.630748 4.023462 5.252799 3.812431 1.343877 12 C 4.117077 2.997209 5.824926 2.421364 1.448713 13 C 4.044896 2.870168 4.881775 1.406733 2.498921 14 C 2.846838 2.994360 5.875192 2.438540 3.848911 15 C 3.698386 3.805330 5.595534 2.958521 5.056297 16 C 1.734964 4.217063 7.166451 2.939984 4.275581 17 C 1.718592 6.330210 9.533032 4.989465 5.950121 18 C 2.540229 6.337079 8.792242 4.087019 5.351450 19 C 8.188028 11.552833 12.274398 7.982237 9.146092 20 C 3.985085 7.619665 9.494327 4.760998 6.050211 21 C 4.700175 8.699632 10.843910 6.077270 7.035213 22 C 6.072747 9.922699 11.642660 6.961937 7.937294 23 C 6.758697 10.191697 11.229817 6.765848 7.979700 24 C 6.291635 9.292766 9.933287 5.614431 7.126020 25 C 4.977400 7.977483 8.994099 4.480360 6.111972 26 C 5.272507 2.370360 3.620481 2.359771 3.014999 27 C 6.427278 3.618835 2.345969 2.653305 3.658091 28 C 7.589748 4.070819 1.345819 4.036195 4.670660 29 C 7.834295 3.614143 2.349607 4.947248 5.142528 30 C 6.921649 2.343918 3.605512 4.796238 4.704766 31 C 5.608285 1.357258 4.059555 3.682649 3.676426 32 H 8.034991 6.918911 6.829371 4.790683 3.126245 33 H 6.814273 3.423934 5.054608 4.302678 2.133598 34 H 4.124325 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277197 6.219659 3.354741 4.118791 36 H 2.454006 7.243083 10.611572 6.052377 6.878320 37 H 4.423930 8.705092 11.367155 6.577073 7.286643 38 H 6.769688 10.780653 12.688332 7.981420 8.782768 39 H 7.115334 9.735538 9.776755 5.801481 7.451371 40 H 4.919010 7.365030 7.989448 3.635218 5.619697 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990108 6.109918 43 H 7.357144 2.554438 4.505876 5.762696 5.431485 44 H 4.185149 2.295240 6.140517 3.358887 2.074061 45 H 3.535620 3.823146 6.767164 2.724133 2.043197 46 H 4.195021 4.643160 5.469554 2.620236 5.177942 47 H 3.434877 4.389692 6.570524 3.938311 5.960683 48 H 4.593025 3.474048 4.882166 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426933 0.000000 9 N 9.144517 11.228513 7.628648 0.000000 10 C 1.317482 1.358406 5.731770 9.911931 0.000000 11 C 2.200812 1.319075 5.662721 11.307421 2.087384 12 C 2.438696 3.602767 3.364962 10.019691 3.476148 13 C 3.302524 4.417281 2.968435 10.002859 4.296657 14 C 4.614011 5.899771 2.476772 10.046218 5.732268 15 C 5.742555 6.936214 3.180536 10.374233 6.786781 16 C 4.724153 6.439224 1.300447 8.885830 5.993815 17 C 6.059986 8.063321 2.302774 7.749629 7.372339 18 C 5.255863 7.376210 1.381629 6.857403 6.558262 19 C 8.219237 10.361564 6.488547 1.157307 9.072162 20 C 5.629151 7.863277 2.467351 5.383864 6.848497 21 C 6.532333 8.778764 3.729628 4.825811 7.706480 22 C 7.247129 9.492271 4.874527 3.504984 8.312788 23 C 7.167484 9.375362 5.086740 2.591423 8.141089 24 C 6.351818 8.520985 4.254074 3.506079 7.329277 25 C 5.530184 7.726115 2.875811 4.827495 6.642025 26 C 4.028871 4.377161 4.428326 11.341600 4.662732 27 C 4.402943 4.488233 5.190650 11.520693 4.788658 28 C 5.485108 5.063762 6.536613 12.836572 5.635123 29 C 6.175012 5.519177 7.206667 13.918822 6.306740 30 C 5.915132 5.425245 6.682979 13.780660 6.211364 31 C 4.909162 4.872586 5.357295 12.556620 5.437302 32 H 2.098146 2.150840 6.352817 9.612518 1.081002 33 H 3.229708 2.145554 6.158299 12.254464 3.146472 34 H 3.240288 5.024787 1.926593 8.153872 4.379515 35 H 5.091815 6.134262 3.316792 10.937734 6.148444 36 H 6.934159 8.957842 3.345121 7.701201 8.231053 37 H 6.902331 9.100769 4.065609 5.629547 8.100354 38 H 8.074659 10.298562 5.830893 3.486540 9.107569 39 H 6.608419 8.666961 4.894243 3.488627 7.466168 40 H 5.124945 7.217447 2.531490 5.640639 6.215244 41 H 4.196901 4.556786 4.942402 10.723186 4.594474 42 H 7.120781 6.243610 8.279354 14.921385 7.130479 43 H 6.708250 6.092742 7.438248 14.686549 6.977172 44 H 3.264807 3.956931 4.075634 10.947773 4.120872 45 H 2.523663 4.182059 2.755769 9.192110 3.748618 46 H 5.638682 6.963342 3.005669 9.656895 6.667039 47 H 6.640035 7.924744 3.473652 10.551841 7.746007 48 H 6.091828 6.952069 4.187248 11.338787 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551769 0.000000 14 C 4.799178 2.544831 1.563288 0.000000 15 C 5.896312 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976651 2.526551 1.506891 2.481697 17 C 7.237837 4.808634 4.825709 3.916773 4.665459 18 C 6.683511 4.390947 4.276058 3.673053 4.351101 19 C 10.353770 8.949632 8.925083 8.920535 9.277459 20 C 7.387539 5.362544 5.286353 4.937426 5.489198 21 C 8.365397 6.396208 6.523611 6.143409 6.775221 22 C 9.237260 7.470443 7.588000 7.340628 7.892501 23 C 9.237444 7.659362 7.622363 7.539141 7.942418 24 C 8.361363 6.822359 6.597995 6.600065 6.885396 25 C 7.393851 5.630883 5.346534 5.240361 5.574693 26 C 3.312238 2.515428 1.525467 2.537261 2.998427 27 C 3.733272 3.583269 2.536151 3.621077 3.663089 28 C 4.392410 4.718428 3.805988 4.763872 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363300 4.385911 3.844229 4.417130 4.635799 31 C 3.673405 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222107 6.635889 7.636985 33 H 1.080384 2.861605 3.594208 4.875569 5.920584 34 H 4.389723 2.661073 1.930695 2.485965 3.081555 35 H 4.913533 2.739266 2.163947 1.091797 2.153539 36 H 8.161048 5.769751 5.885206 4.952577 5.662040 37 H 8.607008 6.548226 6.812043 6.305744 7.047743 38 H 10.069887 8.328725 8.547224 8.269711 8.869812 39 H 8.610257 7.278838 6.939957 7.076448 7.228422 40 H 6.852099 5.148891 4.634673 4.618812 4.803971 41 H 4.024910 3.829149 2.732845 3.865112 3.816756 42 H 5.526597 6.122712 5.430972 6.168526 6.056245 43 H 5.006302 5.062279 4.689683 5.088593 5.346710 44 H 2.723266 1.089737 2.184722 2.814954 4.226702 45 H 3.298485 1.089316 2.176824 2.736659 4.182307 46 H 6.074408 4.221435 2.782926 2.168995 1.091234 47 H 6.848082 4.711420 3.512071 2.171571 1.091891 48 H 5.883475 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027353 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763084 10.292235 6.769295 27 C 4.877805 7.244400 6.563979 10.535792 7.381050 28 C 6.127381 8.531599 7.912614 11.871855 8.758441 29 C 6.575979 8.989108 8.555118 12.914870 9.551437 30 C 5.869776 8.217960 7.963216 12.726330 9.094279 31 C 4.530914 6.860414 6.611952 11.482045 7.765373 32 H 6.779019 7.973447 7.071331 8.866939 7.150501 33 H 5.740635 7.649359 7.230128 11.270878 8.083599 34 H 2.445987 4.195751 3.181165 7.097615 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783511 4.021959 2.686502 4.590662 2.147846 41 H 4.900496 7.147470 6.293479 9.781195 6.924269 42 H 7.639223 10.054426 9.630718 13.933067 10.621335 43 H 6.510206 8.773482 8.659130 13.614185 9.865131 44 H 3.389476 5.162142 5.012124 9.861789 6.124729 45 H 2.567882 3.954261 3.546384 8.108490 4.479388 46 H 2.769445 4.792780 4.198939 8.597085 5.102493 47 H 2.685320 4.465107 4.391722 9.445853 5.587001 48 H 3.436883 5.698991 5.407392 10.257722 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073298 9.029011 7.928259 6.721061 27 C 8.705569 9.613126 9.370699 8.156619 7.073585 28 C 10.085685 10.994666 10.729917 9.494982 8.434875 29 C 10.841099 11.849040 11.710622 10.531134 9.390515 30 C 10.317587 11.424338 11.447890 10.363318 9.135148 31 C 8.963807 10.093229 10.176062 9.142612 7.883897 32 H 7.917787 8.355870 8.079529 7.322063 6.826695 33 H 9.088046 10.045296 10.103814 9.211404 8.163292 34 H 5.109475 5.999514 5.842554 4.729558 3.542727 35 H 6.797256 8.065739 8.394293 7.543091 6.170716 36 H 2.929105 4.246168 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267711 9.061026 8.686975 7.420016 6.437873 42 H 11.917883 12.915124 12.748395 11.548519 10.429302 43 H 11.041048 12.199887 12.307097 11.269277 10.008632 44 H 7.079160 8.231549 8.542466 7.773652 6.544802 45 H 5.410663 6.504520 6.799862 6.087478 4.905357 46 H 6.455640 7.444969 7.325080 6.171730 4.940327 47 H 6.781539 7.939886 8.095324 7.133442 5.819767 48 H 7.837395 8.942283 8.944831 7.837699 6.554653 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632431 5.621120 6.441390 7.202589 7.212380 33 H 3.159450 3.675172 4.079868 4.074813 3.605342 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308965 8.319973 9.601901 10.029282 9.214237 37 H 8.332949 9.145111 10.510874 11.152288 10.504653 38 H 10.048690 10.634212 12.017465 12.841776 12.370603 39 H 8.152578 8.197111 9.483136 10.611955 10.585446 40 H 5.907093 6.143072 7.482420 8.487845 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984999 4.916949 4.971740 4.037027 45 H 3.460847 4.488792 5.708102 6.128456 5.422338 46 H 3.319674 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475104 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010019 4.969394 0.000000 35 H 2.826930 7.126643 4.785348 3.487393 0.000000 36 H 7.859429 8.783239 8.577362 5.236176 5.210871 37 H 9.129113 8.378856 9.263282 5.637388 6.806620 38 H 11.024140 9.108328 10.881033 7.021774 8.932118 39 H 9.440372 7.369152 9.486236 5.014724 8.081935 40 H 7.132103 6.466838 7.583370 2.759706 5.632365 41 H 3.363346 5.283832 4.234998 3.181685 4.520638 42 H 3.383818 7.982191 4.839193 6.933179 6.051493 43 H 2.132395 7.998757 4.107300 6.554534 4.561649 44 H 2.797586 5.158135 2.682894 3.643475 2.564170 45 H 4.097907 4.599058 3.786453 2.557931 3.027849 46 H 4.243009 7.410250 6.252596 2.657553 3.060027 47 H 4.430190 8.593117 6.840832 3.887169 2.515055 48 H 3.071197 7.888888 5.748360 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818544 10.104451 7.357847 5.461405 42 H 11.090582 12.234568 13.913029 11.588408 9.506416 43 H 9.720787 11.144219 13.114240 11.544317 9.240880 44 H 6.057824 7.089696 9.035806 8.288277 6.108066 45 H 4.862753 5.513403 7.320675 6.657439 4.598157 46 H 5.800475 6.886166 8.469151 6.398801 4.061253 47 H 5.352195 6.962523 8.868296 7.552978 5.162362 48 H 6.692193 8.111072 9.929702 8.105357 5.719462 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970758 4.510916 0.000000 45 H 4.571640 7.186171 6.067957 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763449 4.409808 47 H 4.893706 6.871957 5.985336 4.911931 4.828104 48 H 3.557459 5.133456 4.547526 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713665271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000016 -0.000011 0.000011 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2749 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2411 1732. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000476 0.000000059 2 9 0.000000341 0.000000894 0.000000503 3 9 -0.000000138 0.000000531 0.000000002 4 8 -0.000000073 -0.000000062 -0.000000018 5 7 0.000000441 -0.000000068 0.000000383 6 7 0.000000583 -0.000000332 0.000000367 7 7 0.000000798 -0.000000298 0.000000553 8 7 -0.000000153 -0.000000090 -0.000000087 9 7 -0.000000507 -0.000001803 -0.000000939 10 6 0.000000659 -0.000000694 0.000000468 11 6 0.000000704 -0.000000069 0.000000509 12 6 0.000000277 0.000000008 0.000000367 13 6 0.000000122 0.000000456 0.000000136 14 6 -0.000000098 0.000000425 0.000000130 15 6 -0.000000402 0.000000733 -0.000000138 16 6 -0.000000243 0.000000446 -0.000000046 17 6 -0.000000151 0.000000096 -0.000000072 18 6 -0.000000137 -0.000000151 -0.000000211 19 6 -0.000000413 -0.000001536 -0.000000798 20 6 -0.000000254 -0.000000511 -0.000000304 21 6 -0.000000154 -0.000000640 -0.000000363 22 6 -0.000000186 -0.000001050 -0.000000506 23 6 -0.000000433 -0.000001156 -0.000000627 24 6 -0.000000474 -0.000000974 -0.000000701 25 6 -0.000000319 -0.000000749 -0.000000492 26 6 0.000000055 0.000000522 0.000000172 27 6 -0.000000044 0.000000429 0.000000066 28 6 -0.000000037 0.000000598 0.000000247 29 6 0.000000094 0.000000945 0.000000282 30 6 0.000000225 0.000001024 0.000000453 31 6 0.000000186 0.000000799 0.000000495 32 1 0.000000704 -0.000000828 0.000000336 33 1 0.000000721 0.000000235 0.000000631 34 1 -0.000000118 -0.000000055 -0.000000126 35 1 0.000000001 0.000000756 0.000000210 36 1 -0.000000086 0.000000012 -0.000000069 37 1 -0.000000069 -0.000000562 -0.000000206 38 1 -0.000000180 -0.000001161 -0.000000481 39 1 -0.000000532 -0.000001139 -0.000000773 40 1 -0.000000424 -0.000000526 -0.000000508 41 1 -0.000000166 0.000000220 -0.000000079 42 1 0.000000092 0.000001075 0.000000391 43 1 0.000000292 0.000001258 0.000000609 44 1 0.000000501 0.000000365 0.000000492 45 1 0.000000373 0.000000003 0.000000283 46 1 -0.000000518 0.000000471 -0.000000302 47 1 -0.000000507 0.000000831 -0.000000202 48 1 -0.000000391 0.000000844 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000040 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 71 DE= -7.28D-12 DEPred=-1.66D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00279 0.00347 0.00413 0.00653 Eigenvalues --- 0.00887 0.00989 0.01265 0.01535 0.01648 Eigenvalues --- 0.01821 0.01921 0.02028 0.02116 0.02125 Eigenvalues --- 0.02175 0.02190 0.02222 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02318 0.02340 0.02459 Eigenvalues --- 0.02512 0.02596 0.03092 0.03296 0.04391 Eigenvalues --- 0.04769 0.04954 0.05198 0.05452 0.05527 Eigenvalues --- 0.05614 0.05954 0.06706 0.06855 0.07304 Eigenvalues --- 0.07337 0.08512 0.08606 0.09550 0.12668 Eigenvalues --- 0.15334 0.15514 0.15806 0.15867 0.15988 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16046 0.16253 0.17313 0.17790 Eigenvalues --- 0.18922 0.19384 0.21098 0.22026 0.22113 Eigenvalues --- 0.22661 0.22989 0.23274 0.23405 0.23724 Eigenvalues --- 0.24131 0.24288 0.24657 0.24980 0.24999 Eigenvalues --- 0.25184 0.25452 0.25773 0.25933 0.26852 Eigenvalues --- 0.28140 0.29474 0.29631 0.30198 0.30602 Eigenvalues --- 0.32665 0.33389 0.34046 0.34569 0.34679 Eigenvalues --- 0.34742 0.34889 0.34983 0.35093 0.35520 Eigenvalues --- 0.35537 0.35576 0.35599 0.35609 0.35702 Eigenvalues --- 0.35831 0.35957 0.36044 0.36306 0.36477 Eigenvalues --- 0.38567 0.40313 0.40688 0.42681 0.42744 Eigenvalues --- 0.43293 0.43671 0.46064 0.46130 0.46482 Eigenvalues --- 0.47241 0.47268 0.47705 0.47752 0.47776 Eigenvalues --- 0.48412 0.48772 0.49976 0.51576 0.52236 Eigenvalues --- 0.52889 0.53007 0.54036 0.56005 0.59910 Eigenvalues --- 0.64406 0.67037 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.94969225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49834376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 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0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.710870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926598 6.672198 2 9 0 -1.993579 10.817241 2.821829 3 9 0 2.363537 9.382181 -0.058465 4 8 0 1.085031 8.419798 4.465500 5 7 0 1.126389 11.195090 5.090717 6 7 0 2.138365 10.916543 5.943561 7 7 0 2.709316 12.614133 4.570789 8 7 0 -0.491439 7.381729 6.489786 9 7 0 3.767686 4.254623 11.992269 10 6 0 3.059554 11.790703 5.592828 11 6 0 1.488261 12.206432 4.283103 12 6 0 -0.102292 10.427912 5.114146 13 6 0 -0.055353 9.191511 4.177612 14 6 0 -1.350358 8.337800 4.372577 15 6 0 -1.366093 7.115843 3.443475 16 6 0 -1.476983 7.878976 5.802320 17 6 0 -2.193306 7.229897 8.033601 18 6 0 -0.873913 7.013868 7.765439 19 6 0 2.984733 4.723056 11.280289 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114399 6.372632 10.060454 22 6 0 0.817953 5.811165 10.914694 23 6 0 2.013823 5.303016 10.398435 24 6 0 2.264749 5.363701 9.025164 25 6 0 1.323234 5.924339 8.178950 26 6 0 0.067496 9.650293 2.727965 27 6 0 1.176735 9.297965 1.963411 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315428 10.527902 0.056545 30 6 0 -0.796430 10.886759 0.807889 31 6 0 -0.896781 10.445715 2.113908 32 1 0 4.015554 11.841466 6.094875 33 1 0 0.838752 12.610021 3.519896 34 1 0 0.919199 7.979477 5.321644 35 1 0 -2.207797 8.972046 4.139016 36 1 0 -2.743522 7.004423 8.934290 37 1 0 -1.027619 6.783550 10.475238 38 1 0 0.628504 5.771649 11.980928 39 1 0 3.192415 4.969872 8.626560 40 1 0 1.512498 5.966268 7.113621 41 1 0 1.953118 8.681994 2.395793 42 1 0 0.435089 10.851223 -0.970230 43 1 0 -1.586109 11.502909 0.395107 44 1 0 -0.929104 11.081867 4.838009 45 1 0 -0.242578 10.104491 6.144838 46 1 0 -0.482454 6.499392 3.616575 47 1 0 -2.255726 6.510058 3.627332 48 1 0 -1.374944 7.425211 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649282 4.234056 4.798647 0.000000 5 N 5.479499 3.876187 5.597432 2.845145 0.000000 6 N 5.970039 5.179579 6.199136 3.086731 1.352415 7 N 7.663370 5.329625 5.656418 4.499092 2.188530 8 N 2.551466 5.245291 7.418375 2.767776 4.372241 9 N 9.342497 12.663218 13.171320 9.010970 10.137946 10 C 7.248498 5.844674 6.182437 4.066031 2.084225 11 C 6.630729 4.023479 5.252781 3.812409 1.343877 12 C 4.117055 2.997208 5.824926 2.421363 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875192 2.438541 3.848910 15 C 3.698401 3.805329 5.595535 2.958521 5.056296 16 C 1.734963 4.217060 7.166451 2.939982 4.275575 17 C 1.718592 6.330205 9.533031 4.989460 5.950101 18 C 2.540229 6.337080 8.792239 4.087016 5.351445 19 C 8.188027 11.552845 12.274391 7.982238 9.146117 20 C 3.985085 7.619670 9.494322 4.760996 6.050217 21 C 4.700176 8.699630 10.843896 6.077255 7.035193 22 C 6.072748 9.922700 11.642646 6.961925 7.937285 23 C 6.758696 10.191707 11.229810 6.765848 7.979721 24 C 6.291633 9.292783 9.933290 5.614446 7.126067 25 C 4.977397 7.977499 8.994104 4.480376 6.112017 26 C 5.272501 2.370360 3.620481 2.359772 3.015004 27 C 6.427275 3.618835 2.345969 2.653307 3.658095 28 C 7.589746 4.070819 1.345819 4.036196 4.670667 29 C 7.834292 3.614143 2.349607 4.947250 5.142537 30 C 6.921643 2.343918 3.605512 4.796239 4.704776 31 C 5.608278 1.357258 4.059555 3.682649 3.676435 32 H 8.034949 6.918927 6.829409 4.790683 3.126245 33 H 6.814264 3.423954 5.054561 4.302649 2.133599 34 H 4.124317 4.773495 5.744499 0.976916 3.230545 35 H 2.846437 2.277195 6.219658 3.354741 4.118794 36 H 2.454007 7.243078 10.611570 6.052371 6.878296 37 H 4.423933 8.705080 11.367134 6.577048 7.286598 38 H 6.769690 10.780650 12.688312 7.981402 8.782745 39 H 7.115331 9.735561 9.776767 5.801507 7.451442 40 H 4.919005 7.365052 7.989464 3.635255 5.619769 41 H 6.570230 4.507461 2.584973 2.259648 3.776473 42 H 8.865945 4.503254 2.590041 5.990110 6.109928 43 H 7.357137 2.554438 4.505876 5.762696 5.431497 44 H 4.185133 2.295238 6.140511 3.358886 2.074062 45 H 3.535587 3.823141 6.767166 2.724136 2.043196 46 H 4.195036 4.643160 5.469557 2.620237 5.177939 47 H 3.434902 4.389691 6.570524 3.938311 5.960682 48 H 4.593040 3.474049 4.882165 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426931 0.000000 9 N 9.144546 11.228532 7.628647 0.000000 10 C 1.317482 1.358406 5.731766 9.911953 0.000000 11 C 2.200812 1.319075 5.662723 11.307445 2.087384 12 C 2.438696 3.602768 3.364975 10.019721 3.476148 13 C 3.302531 4.417276 2.968439 10.002867 4.296659 14 C 4.614011 5.899768 2.476770 10.046214 5.732266 15 C 5.742559 6.936208 3.180523 10.374206 6.786780 16 C 4.724141 6.439214 1.300447 8.885829 5.993802 17 C 6.059950 8.063297 2.302774 7.749628 7.372304 18 C 5.255847 7.376197 1.381629 6.857402 6.558243 19 C 8.219262 10.361580 6.488546 1.157307 9.072180 20 C 5.629148 7.863272 2.467350 5.383863 6.848488 21 C 6.532295 8.778731 3.729625 4.825811 7.706436 22 C 7.247105 9.492247 4.874524 3.504984 8.312756 23 C 7.167502 9.375372 5.086739 2.591423 8.141100 24 C 6.351874 8.521025 4.254074 3.506078 7.329326 25 C 5.530235 7.726150 2.875812 4.827494 6.642068 26 C 4.028889 4.377164 4.428328 11.341604 4.662746 27 C 4.402968 4.488228 5.190650 11.520691 4.788676 28 C 5.485136 5.063764 6.536613 12.836569 5.635148 29 C 6.175039 5.519190 7.206667 13.918823 6.306768 30 C 5.915153 5.425264 6.682980 13.780666 6.211390 31 C 4.909179 4.872601 5.357297 12.556628 5.437322 32 H 2.098146 2.150840 6.352811 9.612539 1.081002 33 H 3.229708 2.145554 6.158303 12.254486 3.146472 34 H 3.240293 5.024772 1.926592 8.153874 4.379510 35 H 5.091815 6.134267 3.316793 10.937736 6.148446 36 H 6.934116 8.957814 3.345121 7.701199 8.231011 37 H 6.902259 9.100709 4.065604 5.629547 8.100278 38 H 8.074615 10.298521 5.830889 3.486540 9.107516 39 H 6.608509 8.667029 4.894245 3.488626 7.466253 40 H 5.125034 7.217512 2.531494 5.640640 6.215323 41 H 4.196926 4.556771 4.942401 10.723182 4.594486 42 H 7.120810 6.243625 8.279354 14.921385 7.130510 43 H 6.708270 6.092768 7.438250 14.686557 6.977199 44 H 3.264804 3.956936 4.075653 10.947810 4.120873 45 H 2.523655 4.182059 2.755786 9.192150 3.748614 46 H 5.638686 6.963331 3.005652 9.656860 6.667036 47 H 6.640035 7.924739 3.473638 10.551808 7.746005 48 H 6.091837 6.952066 4.187237 11.338759 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506890 2.481697 17 C 7.237823 4.808623 4.825704 3.916773 4.665464 18 C 6.683506 4.390951 4.276058 3.673052 4.351094 19 C 10.353790 8.949661 8.925090 8.920531 9.277434 20 C 7.387543 5.362558 5.286356 4.937423 5.489184 21 C 8.365377 6.396203 6.523603 6.143405 6.775213 22 C 9.237249 7.470446 7.587996 7.340624 7.892488 23 C 9.237460 7.659387 7.622369 7.539137 7.942395 24 C 8.361403 6.822403 6.598012 6.600063 6.885366 25 C 7.393887 5.630926 5.346552 5.240359 5.574665 26 C 3.312231 2.515428 1.525467 2.537261 2.998427 27 C 3.733256 3.583270 2.536151 3.621077 3.663089 28 C 4.392398 4.718428 3.805988 4.763872 4.652943 29 C 4.696466 5.075807 4.348174 5.118547 5.093227 30 C 4.363308 4.385911 3.844229 4.417129 4.635800 31 C 3.673413 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861607 3.594193 4.875566 5.920572 34 H 4.389709 2.661078 1.930696 2.485963 3.081549 35 H 4.913539 2.739266 2.163948 1.091797 2.153539 36 H 8.161031 5.769738 5.885201 4.952578 5.662047 37 H 8.606965 6.548200 6.812024 6.305738 7.047743 38 H 10.069863 8.328719 8.547213 8.269706 8.869802 39 H 8.610318 7.278898 6.939984 7.076447 7.228386 40 H 6.852158 5.148953 4.634706 4.618812 4.803933 41 H 4.024884 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056246 43 H 5.006317 5.062278 4.689683 5.088592 5.346710 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176824 2.736656 4.182304 46 H 6.074395 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418969 23 C 6.320251 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254543 5.763083 10.292239 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381048 28 C 6.127380 8.531597 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869775 8.217957 7.963215 12.726335 9.094280 31 C 4.530912 6.860410 6.611952 11.482052 7.765375 32 H 6.779004 7.973404 7.071307 8.866954 7.150487 33 H 5.740634 7.649355 7.230130 11.270898 8.083607 34 H 2.445984 4.195744 3.181161 7.097617 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924265 42 H 7.639222 10.054424 9.630717 13.933066 10.621334 43 H 6.510204 8.773478 8.659129 13.614191 9.865133 44 H 3.389480 5.162140 5.012136 9.861824 6.124751 45 H 2.567877 3.954245 3.546390 8.108528 4.479409 46 H 2.769444 4.792784 4.198928 8.597050 5.102472 47 H 2.685321 4.465117 4.391715 9.445821 5.586985 48 H 3.436884 5.698996 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029015 7.928273 6.721075 27 C 8.705556 9.613115 9.370697 8.156627 7.073595 28 C 10.085673 10.994654 10.729914 9.494989 8.434883 29 C 10.841090 11.849032 11.710622 10.531142 9.390524 30 C 10.317580 11.424334 11.447894 10.363330 9.135159 31 C 8.963801 10.093226 10.176068 9.142626 7.883911 32 H 7.917732 8.355827 8.079535 7.322115 6.826739 33 H 9.088037 10.045293 10.103831 9.211438 8.163324 34 H 5.109461 5.999503 5.842555 4.729572 3.542744 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686970 7.420023 6.437882 42 H 11.917874 12.915115 12.748394 11.548527 10.429309 43 H 11.041042 12.199885 12.307102 11.269289 10.008644 44 H 7.079164 8.231562 8.542498 7.773699 6.544846 45 H 5.410660 6.504529 6.799896 6.087533 4.905410 46 H 6.455626 7.444949 7.325049 6.171690 4.940290 47 H 6.781535 7.939874 8.095296 7.133401 5.819729 48 H 7.837387 8.942269 8.944807 7.837669 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441425 7.202625 7.212411 33 H 3.159428 3.675132 4.079828 4.074787 3.605334 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988412 5.045188 4.093225 36 H 7.308961 8.319970 9.601899 10.029279 9.214233 37 H 8.332930 9.145090 10.510854 11.152270 10.504638 38 H 10.048678 10.634196 12.017449 12.841763 12.370594 39 H 8.152600 8.197129 9.483151 10.611971 10.585464 40 H 5.907118 6.143094 7.482438 8.487862 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008403 4.724707 5.634920 5.958560 5.406877 48 H 2.672289 3.194733 3.928173 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010016 4.969377 0.000000 35 H 2.826928 7.126645 4.785356 3.487392 0.000000 36 H 7.859424 8.783187 8.577358 5.236169 5.210873 37 H 9.129097 8.378765 9.263255 5.637364 6.806618 38 H 11.024132 9.108261 10.881020 7.021757 8.932118 39 H 9.440393 7.369247 9.486286 5.014749 8.081939 40 H 7.132124 6.466923 7.583419 2.759745 5.632368 41 H 3.363346 5.283854 4.234952 3.181686 4.520638 42 H 3.383818 7.982232 4.839169 6.933179 6.051492 43 H 2.132396 7.998788 4.107306 6.554534 4.561647 44 H 2.797582 5.158134 2.682907 3.643480 2.564175 45 H 4.097904 4.599052 3.786460 2.557940 3.027844 46 H 4.243010 7.410250 6.252577 2.657545 3.060027 47 H 4.430190 8.593116 6.840825 3.887163 2.515055 48 H 3.071198 7.888896 5.748347 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818522 10.104431 7.357864 5.461429 42 H 11.090580 12.234551 13.913015 11.588422 9.506432 43 H 9.720784 11.144206 13.114233 11.544336 9.240898 44 H 6.057820 7.089682 9.035809 8.288337 6.108124 45 H 4.862734 5.513375 7.320673 6.657510 4.598230 46 H 5.800481 6.886161 8.469135 6.398754 4.061205 47 H 5.352209 6.962533 8.868292 7.552926 5.162308 48 H 6.692201 8.111070 9.929691 8.105321 5.719428 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388982 6.052363 4.763452 4.409806 47 H 4.893707 6.871957 5.985335 4.911935 4.828100 48 H 3.557457 5.133456 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713229127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 0.000014 -0.000016 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 0.000000467 0.000000177 2 9 0.000000304 0.000000941 0.000000531 3 9 -0.000000163 0.000000517 0.000000069 4 8 0.000000009 0.000000092 -0.000000180 5 7 0.000000678 0.000000075 0.000000275 6 7 0.000000481 -0.000000698 0.000000358 7 7 0.000000518 -0.000000353 0.000000538 8 7 -0.000000222 0.000000056 -0.000000066 9 7 -0.000000380 -0.000001846 -0.000000827 10 6 0.000000677 -0.000000482 0.000000261 11 6 0.000000750 -0.000000002 0.000000654 12 6 0.000000477 0.000000272 0.000000371 13 6 -0.000000060 0.000000054 0.000000217 14 6 -0.000000132 0.000000691 -0.000000071 15 6 -0.000000444 0.000000682 -0.000000112 16 6 0.000000241 0.000000048 0.000000187 17 6 -0.000000132 0.000000032 -0.000000080 18 6 -0.000000107 -0.000000053 -0.000000499 19 6 -0.000000747 -0.000001365 -0.000001071 20 6 -0.000000279 -0.000000499 -0.000000322 21 6 -0.000000221 -0.000000750 -0.000000290 22 6 -0.000000158 -0.000001089 -0.000000518 23 6 -0.000000161 -0.000001277 -0.000000577 24 6 -0.000000389 -0.000001016 -0.000000427 25 6 -0.000000352 -0.000000592 -0.000000553 26 6 0.000000029 0.000000551 0.000000297 27 6 0.000000087 0.000000363 0.000000004 28 6 -0.000000053 0.000000696 0.000000001 29 6 0.000000062 0.000000898 0.000000446 30 6 0.000000272 0.000000996 0.000000472 31 6 0.000000078 0.000000973 0.000000210 32 1 0.000000739 -0.000000899 0.000000371 33 1 0.000000737 0.000000215 0.000000754 34 1 -0.000000175 -0.000000160 -0.000000073 35 1 0.000000018 0.000000759 0.000000223 36 1 -0.000000131 0.000000060 -0.000000099 37 1 -0.000000061 -0.000000633 -0.000000233 38 1 -0.000000214 -0.000001199 -0.000000497 39 1 -0.000000548 -0.000001047 -0.000000774 40 1 -0.000000416 -0.000000482 -0.000000484 41 1 -0.000000116 0.000000137 -0.000000033 42 1 0.000000109 0.000001067 0.000000416 43 1 0.000000352 0.000001239 0.000000656 44 1 0.000000435 0.000000367 0.000000496 45 1 0.000000318 -0.000000013 0.000000371 46 1 -0.000000476 0.000000466 -0.000000273 47 1 -0.000000514 0.000000846 -0.000000189 48 1 -0.000000407 0.000000896 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000097 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 72 DE= 1.32D-11 DEPred=-1.71D-11 R=-7.71D-01 Trust test=-7.71D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00286 0.00403 0.00492 0.00728 Eigenvalues --- 0.00887 0.00995 0.01259 0.01568 0.01652 Eigenvalues --- 0.01821 0.01924 0.02049 0.02114 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02223 0.02233 Eigenvalues --- 0.02238 0.02244 0.02263 0.02265 0.02275 Eigenvalues --- 0.02294 0.02301 0.02327 0.02355 0.02448 Eigenvalues --- 0.02517 0.02589 0.03098 0.03296 0.04395 Eigenvalues --- 0.04778 0.05041 0.05196 0.05462 0.05529 Eigenvalues --- 0.05614 0.05952 0.06711 0.06908 0.07360 Eigenvalues --- 0.08086 0.08521 0.08684 0.09582 0.12686 Eigenvalues --- 0.15353 0.15641 0.15781 0.15875 0.15988 Eigenvalues --- 0.15994 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16031 0.16046 0.16264 0.17366 0.17832 Eigenvalues --- 0.18896 0.19367 0.21109 0.22031 0.22173 Eigenvalues --- 0.22618 0.23037 0.23280 0.23417 0.23713 Eigenvalues --- 0.24045 0.24213 0.24568 0.24931 0.25000 Eigenvalues --- 0.25036 0.25268 0.25776 0.25942 0.26799 Eigenvalues --- 0.28215 0.29428 0.29670 0.30211 0.30705 Eigenvalues --- 0.32767 0.33460 0.34072 0.34580 0.34688 Eigenvalues --- 0.34738 0.34919 0.35027 0.35103 0.35525 Eigenvalues --- 0.35540 0.35577 0.35606 0.35610 0.35711 Eigenvalues --- 0.35845 0.35959 0.36048 0.36316 0.36493 Eigenvalues --- 0.38707 0.40397 0.40688 0.42710 0.42780 Eigenvalues --- 0.43339 0.43861 0.46058 0.46114 0.46486 Eigenvalues --- 0.47238 0.47283 0.47720 0.47763 0.47874 Eigenvalues --- 0.48451 0.48809 0.50162 0.51769 0.52328 Eigenvalues --- 0.52965 0.53117 0.54052 0.55810 0.59974 Eigenvalues --- 0.64314 0.67166 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.11380086D-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= 2.47322797D-03 Quartic linear search produced a step of -0.57386. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 -0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 -0.00000 0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 0.00000 1.88825 A39 1.98322 0.00000 -0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 -0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 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D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.711404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926579 6.672190 2 9 0 -1.993573 10.817254 2.821839 3 9 0 2.363524 9.382174 -0.058473 4 8 0 1.085028 8.419788 4.465493 5 7 0 1.126401 11.195079 5.090717 6 7 0 2.138383 10.916521 5.943551 7 7 0 2.709329 12.614120 4.570787 8 7 0 -0.491441 7.381730 6.489786 9 7 0 3.767691 4.254657 11.992283 10 6 0 3.059572 11.790681 5.592817 11 6 0 1.488270 12.206425 4.283107 12 6 0 -0.102283 10.427906 5.114149 13 6 0 -0.055354 9.191508 4.177611 14 6 0 -1.350361 8.337801 4.372576 15 6 0 -1.366104 7.115848 3.443470 16 6 0 -1.476986 7.878973 5.802318 17 6 0 -2.193313 7.229878 8.033593 18 6 0 -0.873916 7.013861 7.765436 19 6 0 2.984737 4.723083 11.280300 20 6 0 0.121512 6.431386 8.682719 21 6 0 -0.114415 6.372609 10.060451 22 6 0 0.817939 5.811151 10.914694 23 6 0 2.013824 5.303033 10.398442 24 6 0 2.264764 5.363740 9.025175 25 6 0 1.323247 5.924369 8.178957 26 6 0 0.067494 9.650293 2.727965 27 6 0 1.176728 9.297960 1.963406 28 6 0 1.279844 9.738286 0.655705 29 6 0 0.315423 10.527909 0.056546 30 6 0 -0.796430 10.886771 0.807896 31 6 0 -0.896780 10.445723 2.113913 32 1 0 4.015577 11.841436 6.094856 33 1 0 0.838756 12.610023 3.519910 34 1 0 0.919197 7.979469 5.321638 35 1 0 -2.207798 8.972052 4.139019 36 1 0 -2.743531 7.004397 8.934279 37 1 0 -1.027648 6.783503 10.475231 38 1 0 0.628478 5.771617 11.980926 39 1 0 3.192443 4.969936 8.626576 40 1 0 1.512522 5.966315 7.113630 41 1 0 1.953108 8.681982 2.395784 42 1 0 0.435083 10.851232 -0.970228 43 1 0 -1.586106 11.502928 0.395118 44 1 0 -0.929094 11.081865 4.838018 45 1 0 -0.242567 10.104481 6.144841 46 1 0 -0.482468 6.499392 3.616567 47 1 0 -2.255740 6.510066 3.627327 48 1 0 -1.374955 7.425219 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649286 4.234056 4.798647 0.000000 5 N 5.479516 3.876184 5.597434 2.845146 0.000000 6 N 5.970059 5.179575 6.199130 3.086728 1.352415 7 N 7.663386 5.329618 5.656422 4.499095 2.188530 8 N 2.551467 5.245290 7.418376 2.767776 4.372235 9 N 9.342498 12.663210 13.171327 9.010969 10.137923 10 C 7.248518 5.844668 6.182432 4.066030 2.084225 11 C 6.630743 4.023473 5.252789 3.812413 1.343877 12 C 4.117069 2.997208 5.824928 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875190 2.438540 3.848910 15 C 3.698392 3.805332 5.595531 2.958520 5.056296 16 C 1.734964 4.217063 7.166450 2.939983 4.275577 17 C 1.718592 6.330209 9.533031 4.989464 5.950112 18 C 2.540229 6.337080 8.792240 4.087019 5.351446 19 C 8.188028 11.552838 12.274397 7.982238 9.146096 20 C 3.985085 7.619668 9.494326 4.760998 6.050211 21 C 4.700175 8.699632 10.843906 6.077266 7.035203 22 C 6.072747 9.922700 11.642657 6.961934 7.937288 23 C 6.758696 10.191702 11.229816 6.765849 7.979703 24 C 6.291634 9.292773 9.933289 5.614437 7.126033 25 C 4.977400 7.977489 8.994101 4.480366 6.111985 26 C 5.272504 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658096 28 C 7.589747 4.070819 1.345819 4.036196 4.670667 29 C 7.834294 3.614143 2.349607 4.947249 5.142536 30 C 6.921647 2.343918 3.605512 4.796239 4.704774 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034970 6.918921 6.829401 4.790680 3.126245 33 H 6.814275 3.423947 5.054577 4.302656 2.133599 34 H 4.124322 4.773495 5.744499 0.976916 3.230543 35 H 2.846438 2.277198 6.219657 3.354741 4.118794 36 H 2.454006 7.243082 10.611571 6.052375 6.878310 37 H 4.423930 8.705088 11.367148 6.577065 7.286626 38 H 6.769689 10.780653 12.688327 7.981414 8.782758 39 H 7.115333 9.735547 9.776760 5.801490 7.451391 40 H 4.919009 7.365038 7.989454 3.635232 5.619719 41 H 6.570230 4.507461 2.584973 2.259647 3.776476 42 H 8.865946 4.503254 2.590041 5.990109 6.109927 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185147 2.295237 6.140514 3.358886 2.074062 45 H 3.535606 3.823141 6.767167 2.724135 2.043197 46 H 4.195025 4.643163 5.469554 2.620236 5.177939 47 H 3.434887 4.389693 6.570520 3.938311 5.960682 48 H 4.593032 3.474052 4.882160 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426927 0.000000 9 N 9.144519 11.228507 7.628648 0.000000 10 C 1.317482 1.358406 5.731762 9.911926 0.000000 11 C 2.200812 1.319075 5.662718 11.307421 2.087384 12 C 2.438696 3.602768 3.364968 10.019702 3.476148 13 C 3.302529 4.417276 2.968437 10.002863 4.296658 14 C 4.614011 5.899768 2.476771 10.046216 5.732266 15 C 5.742556 6.936208 3.180530 10.374221 6.786778 16 C 4.724145 6.439217 1.300447 8.885830 5.993806 17 C 6.059967 8.063311 2.302774 7.749628 7.372320 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219238 10.361558 6.488547 1.157307 9.072156 20 C 5.629143 7.863268 2.467351 5.383864 6.848485 21 C 6.532312 8.778747 3.729627 4.825811 7.706455 22 C 7.247113 9.492255 4.874526 3.504984 8.312766 23 C 7.167483 9.375355 5.086740 2.591423 8.141081 24 C 6.351831 8.520987 4.254074 3.506079 7.329282 25 C 5.530196 7.726117 2.875811 4.827494 6.642030 26 C 4.028884 4.377162 4.428327 11.341602 4.662742 27 C 4.402962 4.488230 5.190650 11.520694 4.788672 28 C 5.485130 5.063765 6.536613 12.836572 5.635143 29 C 6.175033 5.519187 7.206667 13.918824 6.306761 30 C 5.915148 5.425258 6.682980 13.780663 6.211382 31 C 4.909174 4.872596 5.357296 12.556623 5.437315 32 H 2.098146 2.150840 6.352807 9.612508 1.081002 33 H 3.229708 2.145554 6.158298 12.254465 3.146472 34 H 3.240288 5.024772 1.926593 8.153873 4.379507 35 H 5.091816 6.134266 3.316792 10.937735 6.148446 36 H 6.934136 8.957830 3.345121 7.701200 8.231032 37 H 6.902298 9.100744 4.065607 5.629547 8.100319 38 H 8.074635 10.298540 5.830891 3.486539 9.107540 39 H 6.608445 8.666970 4.894244 3.488627 7.466185 40 H 5.124971 7.217458 2.531491 5.640639 6.215262 41 H 4.196921 4.556777 4.942402 10.723186 4.594485 42 H 7.120803 6.243622 8.279354 14.921386 7.130502 43 H 6.708264 6.092759 7.438249 14.686553 6.977191 44 H 3.264805 3.956935 4.075645 10.947788 4.120873 45 H 2.523658 4.182059 2.755776 9.192127 3.748616 46 H 5.638683 6.963332 3.005659 9.656879 6.667034 47 H 6.640034 7.924739 3.473647 10.551828 7.746004 48 H 6.091832 6.952065 4.187242 11.338775 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237833 4.808632 4.825708 3.916772 4.665459 18 C 6.683507 4.390950 4.276059 3.673053 4.351096 19 C 10.353769 8.949644 8.925086 8.920533 9.277448 20 C 7.387537 5.362551 5.286355 4.937425 5.489191 21 C 8.365388 6.396208 6.523609 6.143408 6.775216 22 C 9.237252 7.470446 7.588000 7.340626 7.892494 23 C 9.237443 7.659372 7.622366 7.539139 7.942408 24 C 8.361369 6.822376 6.598002 6.600064 6.885384 25 C 7.393857 5.630900 5.346541 5.240360 5.574681 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733261 3.583271 2.536151 3.621076 3.663086 28 C 4.392403 4.718429 3.805988 4.763871 4.652941 29 C 4.696467 5.075808 4.348174 5.118547 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222109 6.635887 7.636984 33 H 1.080384 2.861606 3.594197 4.875567 5.920575 34 H 4.389710 2.661075 1.930695 2.485964 3.081551 35 H 4.913538 2.739267 2.163947 1.091797 2.153539 36 H 8.161044 5.769748 5.885205 4.952577 5.662041 37 H 8.606993 6.548219 6.812038 6.305742 7.047741 38 H 10.069876 8.328725 8.547221 8.269709 8.869806 39 H 8.610268 7.278860 6.939967 7.076447 7.228407 40 H 6.852111 5.148914 4.634686 4.618812 4.803955 41 H 4.024893 3.829151 2.732846 3.865111 3.816752 42 H 5.526598 6.122713 5.430972 6.168525 6.056245 43 H 5.006312 5.062278 4.689683 5.088593 5.346712 44 H 2.723272 1.089737 2.184722 2.814958 4.226705 45 H 3.298487 1.089316 2.176824 2.736656 4.182304 46 H 6.074398 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512070 2.171571 1.091891 48 H 5.883470 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027354 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769297 27 C 4.877804 7.244399 6.563978 10.535792 7.381050 28 C 6.127380 8.531598 7.912614 11.871855 8.758441 29 C 6.575978 8.989107 8.555118 12.914871 9.551438 30 C 5.869776 8.217959 7.963216 12.726332 9.094280 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779008 7.973423 7.071313 8.866928 7.150484 33 H 5.740635 7.649362 7.230129 11.270879 8.083600 34 H 2.445986 4.195748 3.181164 7.097616 3.785463 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781195 6.924268 42 H 7.639222 10.054425 9.630718 13.933068 10.621335 43 H 6.510206 8.773481 8.659130 13.614188 9.865132 44 H 3.389481 5.162146 5.012133 9.861804 6.124741 45 H 2.567879 3.954255 3.546388 8.108507 4.479398 46 H 2.769443 4.792778 4.198931 8.597068 5.102481 47 H 2.685320 4.465110 4.391718 9.445840 5.586994 48 H 3.436883 5.698992 5.407388 10.257710 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073297 9.029014 7.928265 6.721067 27 C 8.705565 9.613123 9.370699 8.156623 7.073589 28 C 10.085682 10.994663 10.729917 9.494985 8.434878 29 C 10.841097 11.849038 11.710623 10.531138 9.390519 30 C 10.317586 11.424338 11.447892 10.363323 9.135153 31 C 8.963806 10.093229 10.176065 9.142618 7.883903 32 H 7.917755 8.355841 8.079516 7.322067 6.826698 33 H 9.088044 10.045294 10.103816 9.211409 8.163297 34 H 5.109471 5.999511 5.842555 4.729564 3.542734 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929107 4.246169 5.260308 5.270962 4.275003 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061022 8.686974 7.420019 6.437876 42 H 11.917881 12.915122 12.748396 11.548523 10.429305 43 H 11.041046 12.199887 12.307099 11.269282 10.008637 44 H 7.079166 8.231558 8.542481 7.773671 6.544821 45 H 5.410664 6.504526 6.799877 6.087501 4.905379 46 H 6.455631 7.444958 7.325065 6.171712 4.940310 47 H 6.781537 7.939880 8.095313 7.133427 5.819753 48 H 7.837390 8.942276 8.944820 7.837685 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621140 6.441417 7.202616 7.212402 33 H 3.159433 3.675144 4.079841 4.074796 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036648 4.988411 5.045188 4.093226 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332943 9.145104 10.510868 11.152282 10.504649 38 H 10.048687 10.634208 12.017461 12.841773 12.370601 39 H 8.152586 8.197118 9.483142 10.611961 10.585453 40 H 5.907103 6.143080 7.482427 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971736 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319676 3.649364 4.728940 5.435009 5.218841 47 H 4.008402 4.724704 5.634917 5.958558 5.406878 48 H 2.672288 3.194729 3.928169 4.238162 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010013 4.969379 0.000000 35 H 2.826930 7.126645 4.785355 3.487393 0.000000 36 H 7.859428 8.783212 8.577366 5.236174 5.210872 37 H 9.129108 8.378812 9.263277 5.637380 6.806620 38 H 11.024138 9.108290 10.881029 7.021769 8.932119 39 H 9.440380 7.369171 9.486243 5.014733 8.081937 40 H 7.132111 6.466856 7.583379 2.759721 5.632366 41 H 3.363347 5.283849 4.234967 3.181685 4.520637 42 H 3.383818 7.982221 4.839177 6.933179 6.051492 43 H 2.132395 7.998778 4.107303 6.554534 4.561648 44 H 2.797582 5.158135 2.682903 3.643478 2.564176 45 H 4.097904 4.599054 3.786458 2.557936 3.027846 46 H 4.243012 7.410247 6.252582 2.657547 3.060027 47 H 4.430191 8.593114 6.840827 3.887166 2.515054 48 H 3.071199 7.888890 5.748350 3.758132 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818537 10.104445 7.357854 5.461414 42 H 11.090581 12.234563 13.913025 11.588414 9.506422 43 H 9.720786 11.144215 13.114239 11.544325 9.240887 44 H 6.057828 7.089697 9.035812 8.288300 6.108089 45 H 4.862747 5.513395 7.320677 6.657467 4.598186 46 H 5.800474 6.886160 8.469141 6.398781 4.061232 47 H 5.352199 6.962525 8.868293 7.552959 5.162342 48 H 6.692195 8.111070 9.929695 8.105341 5.719447 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970753 4.510912 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490851 6.388983 6.052365 4.763452 4.409806 47 H 4.893702 6.871955 5.985337 4.911935 4.828101 48 H 3.557452 5.133454 4.547530 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714194578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000008 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000009 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000000422 0.000000049 2 9 0.000000301 0.000000932 0.000000523 3 9 -0.000000134 0.000000533 0.000000019 4 8 -0.000000144 0.000000004 -0.000000052 5 7 0.000000495 -0.000000215 0.000000407 6 7 0.000000491 -0.000000377 0.000000297 7 7 0.000000860 -0.000000316 0.000000567 8 7 -0.000000150 0.000000006 -0.000000222 9 7 -0.000000477 -0.000001826 -0.000000919 10 6 0.000000667 -0.000000602 0.000000385 11 6 0.000000647 0.000000012 0.000000599 12 6 0.000000344 0.000000139 0.000000339 13 6 0.000000105 0.000000329 0.000000099 14 6 -0.000000126 0.000000468 0.000000075 15 6 -0.000000420 0.000000692 -0.000000149 16 6 -0.000000254 0.000000365 -0.000000107 17 6 -0.000000117 0.000000132 -0.000000059 18 6 -0.000000213 -0.000000203 -0.000000045 19 6 -0.000000460 -0.000001505 -0.000000820 20 6 -0.000000204 -0.000000503 -0.000000363 21 6 -0.000000168 -0.000000733 -0.000000327 22 6 -0.000000193 -0.000001022 -0.000000497 23 6 -0.000000379 -0.000001183 -0.000000625 24 6 -0.000000453 -0.000001020 -0.000000633 25 6 -0.000000354 -0.000000629 -0.000000481 26 6 0.000000126 0.000000503 0.000000206 27 6 -0.000000110 0.000000460 0.000000133 28 6 -0.000000025 0.000000610 0.000000192 29 6 0.000000107 0.000000925 0.000000325 30 6 0.000000177 0.000001029 0.000000468 31 6 0.000000267 0.000000751 0.000000454 32 1 0.000000695 -0.000000842 0.000000356 33 1 0.000000706 0.000000220 0.000000647 34 1 -0.000000069 -0.000000083 -0.000000141 35 1 0.000000051 0.000000752 0.000000250 36 1 -0.000000102 0.000000039 -0.000000074 37 1 -0.000000066 -0.000000553 -0.000000218 38 1 -0.000000173 -0.000001151 -0.000000504 39 1 -0.000000553 -0.000001138 -0.000000776 40 1 -0.000000436 -0.000000539 -0.000000523 41 1 -0.000000144 0.000000209 -0.000000073 42 1 0.000000099 0.000001080 0.000000380 43 1 0.000000299 0.000001256 0.000000604 44 1 0.000000492 0.000000339 0.000000509 45 1 0.000000383 0.000000047 0.000000296 46 1 -0.000000526 0.000000488 -0.000000307 47 1 -0.000000513 0.000000831 -0.000000191 48 1 -0.000000402 0.000000868 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000035 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 73 DE= -8.19D-12 DEPred=-3.71D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00280 0.00347 0.00413 0.00619 Eigenvalues --- 0.00885 0.00989 0.01258 0.01535 0.01647 Eigenvalues --- 0.01820 0.01920 0.02031 0.02112 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02223 0.02232 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02321 0.02343 0.02456 Eigenvalues --- 0.02512 0.02591 0.03091 0.03298 0.04397 Eigenvalues --- 0.04769 0.04954 0.05196 0.05432 0.05529 Eigenvalues --- 0.05612 0.05946 0.06708 0.06883 0.07314 Eigenvalues --- 0.07380 0.08516 0.08610 0.09553 0.12649 Eigenvalues --- 0.15297 0.15529 0.15804 0.15854 0.15990 Eigenvalues --- 0.15994 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16030 0.16046 0.16256 0.17315 0.17777 Eigenvalues --- 0.18919 0.19378 0.21021 0.22027 0.22141 Eigenvalues --- 0.22670 0.22963 0.23261 0.23398 0.23731 Eigenvalues --- 0.24093 0.24151 0.24595 0.24976 0.24999 Eigenvalues --- 0.25125 0.25300 0.25773 0.25952 0.26868 Eigenvalues --- 0.28064 0.29407 0.29612 0.30164 0.30526 Eigenvalues --- 0.32693 0.33433 0.34044 0.34551 0.34681 Eigenvalues --- 0.34741 0.34839 0.34977 0.35084 0.35520 Eigenvalues --- 0.35535 0.35577 0.35599 0.35609 0.35697 Eigenvalues --- 0.35839 0.35951 0.36051 0.36308 0.36518 Eigenvalues --- 0.38581 0.40295 0.40745 0.42732 0.42743 Eigenvalues --- 0.43308 0.43696 0.46089 0.46129 0.46436 Eigenvalues --- 0.47176 0.47261 0.47600 0.47785 0.47802 Eigenvalues --- 0.48416 0.48821 0.49923 0.51618 0.52285 Eigenvalues --- 0.52955 0.53006 0.54047 0.55936 0.59925 Eigenvalues --- 0.64363 0.66969 1.30475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.36381903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45589562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 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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=-6.281133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926599 6.672198 2 9 0 -1.993578 10.817241 2.821829 3 9 0 2.363540 9.382182 -0.058462 4 8 0 1.085031 8.419796 4.465499 5 7 0 1.126389 11.195089 5.090717 6 7 0 2.138368 10.916540 5.943557 7 7 0 2.709312 12.614136 4.570788 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767686 4.254623 11.992269 10 6 0 3.059554 11.790704 5.592823 11 6 0 1.488257 12.206434 4.283104 12 6 0 -0.102292 10.427910 5.114147 13 6 0 -0.055354 9.191510 4.177613 14 6 0 -1.350359 8.337799 4.372576 15 6 0 -1.366094 7.115842 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193306 7.229899 8.033602 18 6 0 -0.873913 7.013868 7.765439 19 6 0 2.984733 4.723057 11.280289 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114399 6.372632 10.060454 22 6 0 0.817954 5.811166 10.914694 23 6 0 2.013823 5.303016 10.398435 24 6 0 2.264748 5.363700 9.025164 25 6 0 1.323233 5.924338 8.178950 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738288 0.655710 29 6 0 0.315431 10.527903 0.056546 30 6 0 -0.796428 10.886760 0.807890 31 6 0 -0.896780 10.445715 2.113908 32 1 0 4.015556 11.841466 6.094867 33 1 0 0.838745 12.610025 3.519902 34 1 0 0.919198 7.979473 5.321643 35 1 0 -2.207798 8.972045 4.139016 36 1 0 -2.743522 7.004426 8.934291 37 1 0 -1.027619 6.783551 10.475239 38 1 0 0.628505 5.771651 11.980928 39 1 0 3.192414 4.969871 8.626560 40 1 0 1.512497 5.966267 7.113620 41 1 0 1.953119 8.681993 2.395795 42 1 0 0.435093 10.851225 -0.970229 43 1 0 -1.586107 11.502910 0.395107 44 1 0 -0.929105 11.081865 4.838012 45 1 0 -0.242576 10.104488 6.144840 46 1 0 -0.482455 6.499392 3.616573 47 1 0 -2.255727 6.510057 3.627331 48 1 0 -1.374945 7.425211 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479498 3.876186 5.597430 2.845146 0.000000 6 N 5.970041 5.179578 6.199128 3.086731 1.352415 7 N 7.663368 5.329621 5.656416 4.499096 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372241 9 N 9.342497 12.663218 13.171318 9.010969 10.137945 10 C 7.248499 5.844671 6.182429 4.066032 2.084225 11 C 6.630727 4.023476 5.252782 3.812413 1.343877 12 C 4.117053 2.997210 5.824926 2.421364 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848911 15 C 3.698402 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275575 17 C 1.718592 6.330205 9.533031 4.989459 5.950099 18 C 2.540229 6.337080 8.792238 4.087016 5.351445 19 C 8.188027 11.552844 12.274389 7.982237 9.146117 20 C 3.985085 7.619670 9.494321 4.760996 6.050217 21 C 4.700176 8.699630 10.843894 6.077255 7.035192 22 C 6.072748 9.922700 11.642644 6.961925 7.937284 23 C 6.758696 10.191707 11.229808 6.765848 7.979720 24 C 6.291633 9.292783 9.933289 5.614445 7.126067 25 C 4.977398 7.977499 8.994103 4.480376 6.112016 26 C 5.272501 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921644 2.343918 3.605512 4.796239 4.704774 31 C 5.608278 1.357258 4.059555 3.682649 3.676434 32 H 8.034951 6.918924 6.829399 4.790683 3.126245 33 H 6.814260 3.423950 5.054568 4.302654 2.133599 34 H 4.124317 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277196 6.219659 3.354741 4.118793 36 H 2.454007 7.243077 10.611570 6.052370 6.878294 37 H 4.423933 8.705080 11.367132 6.577047 7.286597 38 H 6.769690 10.780650 12.688310 7.981401 8.782744 39 H 7.115331 9.735561 9.776765 5.801506 7.451442 40 H 4.919005 7.365052 7.989463 3.635255 5.619768 41 H 6.570229 4.507461 2.584973 2.259646 3.776471 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357138 2.554438 4.505876 5.762696 5.431495 44 H 4.185130 2.295240 6.140512 3.358886 2.074062 45 H 3.535587 3.823143 6.767165 2.724135 2.043196 46 H 4.195037 4.643160 5.469557 2.620237 5.177939 47 H 3.434904 4.389691 6.570526 3.938311 5.960682 48 H 4.593041 3.474048 4.882167 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426933 0.000000 9 N 9.144547 11.228535 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911956 0.000000 11 C 2.200812 1.319075 5.662724 11.307445 2.087384 12 C 2.438696 3.602768 3.364974 10.019719 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936209 3.180524 10.374207 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059951 8.063296 2.302774 7.749628 7.372305 18 C 5.255849 7.376198 1.381629 6.857402 6.558245 19 C 8.219263 10.361583 6.488546 1.157307 9.072183 20 C 5.629149 7.863274 2.467350 5.383863 6.848491 21 C 6.532297 8.778732 3.729625 4.825811 7.706439 22 C 7.247106 9.492249 4.874525 3.504984 8.312759 23 C 7.167503 9.375374 5.086739 2.591423 8.141102 24 C 6.351874 8.521028 4.254074 3.506078 7.329328 25 C 5.530236 7.726153 2.875812 4.827494 6.642071 26 C 4.028886 4.377163 4.428328 11.341603 4.662743 27 C 4.402962 4.488227 5.190649 11.520690 4.788671 28 C 5.485130 5.063762 6.536612 12.836567 5.635142 29 C 6.175033 5.519186 7.206666 13.918821 6.306761 30 C 5.915149 5.425260 6.682980 13.780664 6.211384 31 C 4.909176 4.872598 5.357297 12.556627 5.437318 32 H 2.098146 2.150840 6.352814 9.612543 1.081002 33 H 3.229708 2.145554 6.158303 12.254487 3.146472 34 H 3.240295 5.024777 1.926593 8.153873 4.379513 35 H 5.091816 6.134266 3.316793 10.937735 6.148446 36 H 6.934116 8.957812 3.345121 7.701199 8.231011 37 H 6.902261 9.100709 4.065604 5.629547 8.100280 38 H 8.074616 10.298522 5.830889 3.486539 9.107518 39 H 6.608509 8.667033 4.894245 3.488626 7.466255 40 H 5.125034 7.217515 2.531493 5.640639 6.215326 41 H 4.196920 4.556772 4.942401 10.723180 4.594482 42 H 7.120804 6.243620 8.279353 14.921383 7.130502 43 H 6.708266 6.092762 7.438250 14.686556 6.977194 44 H 3.264805 3.956935 4.075650 10.947806 4.120872 45 H 2.523656 4.182058 2.755785 9.192146 3.748614 46 H 5.638685 6.963332 3.005652 9.656861 6.667036 47 H 6.640035 7.924740 3.473638 10.551809 7.746005 48 H 6.091835 6.952067 4.187237 11.338761 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506890 2.481697 17 C 7.237820 4.808621 4.825703 3.916773 4.665465 18 C 6.683506 4.390949 4.276057 3.673052 4.351095 19 C 10.353791 8.949658 8.925089 8.920531 9.277435 20 C 7.387542 5.362556 5.286355 4.937423 5.489185 21 C 8.365376 6.396200 6.523602 6.143405 6.775214 22 C 9.237248 7.470444 7.587995 7.340624 7.892489 23 C 9.237460 7.659385 7.622369 7.539137 7.942396 24 C 8.361404 6.822401 6.598011 6.600063 6.885367 25 C 7.393888 5.630924 5.346552 5.240359 5.574666 26 C 3.312232 2.515428 1.525467 2.537261 2.998428 27 C 3.733257 3.583269 2.536151 3.621077 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594195 4.875566 5.920574 34 H 4.389714 2.661078 1.930696 2.485963 3.081548 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161028 5.769735 5.885199 4.952578 5.662049 37 H 8.606964 6.548198 6.812023 6.305738 7.047744 38 H 10.069862 8.328716 8.547212 8.269706 8.869803 39 H 8.610320 7.278896 6.939983 7.076447 7.228387 40 H 6.852160 5.148951 4.634705 4.618812 4.803934 41 H 4.024887 3.829148 2.732845 3.865113 3.816757 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006314 5.062279 4.689683 5.088592 5.346710 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074398 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244397 6.563976 10.535788 7.381047 28 C 6.127380 8.531597 7.912612 11.871850 8.758437 29 C 6.575978 8.989105 8.555116 12.914868 9.551436 30 C 5.869775 8.217957 7.963215 12.726333 9.094279 31 C 4.530913 6.860410 6.611951 11.482051 7.765374 32 H 6.779006 7.973407 7.071310 8.866958 7.150490 33 H 5.740633 7.649351 7.230128 11.270898 8.083606 34 H 2.445985 4.195744 3.181161 7.097616 3.785461 35 H 2.120252 4.266507 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204936 6.597064 2.932591 37 H 4.820587 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781188 6.924264 42 H 7.639222 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773478 8.659129 13.614190 9.865133 44 H 3.389479 5.162135 5.012133 9.861820 6.124747 45 H 2.567877 3.954242 3.546387 8.108525 4.479406 46 H 2.769445 4.792786 4.198930 8.597052 5.102474 47 H 2.685321 4.465119 4.391716 9.445822 5.586986 48 H 3.436884 5.698997 5.407387 10.257697 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029014 7.928272 6.721074 27 C 8.705555 9.613113 9.370696 8.156626 7.073594 28 C 10.085672 10.994653 10.729913 9.494988 8.434882 29 C 10.841089 11.849031 11.710621 10.531141 9.390523 30 C 10.317580 11.424333 11.447893 10.363329 9.135159 31 C 8.963800 10.093225 10.176067 9.142625 7.883910 32 H 7.917736 8.355831 8.079540 7.322118 6.826742 33 H 9.088035 10.045291 10.103831 9.211440 8.163324 34 H 5.109461 5.999503 5.842555 4.729572 3.542744 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061010 8.686968 7.420022 6.437880 42 H 11.917873 12.915114 12.748393 11.548525 10.429308 43 H 11.041042 12.199884 12.307101 11.269289 10.008643 44 H 7.079160 8.231558 8.542494 7.773696 6.544843 45 H 5.410657 6.504526 6.799893 6.087530 4.905407 46 H 6.455628 7.444951 7.325050 6.171692 4.940292 47 H 6.781537 7.939876 8.095298 7.133403 5.819730 48 H 7.837388 8.942270 8.944809 7.837671 6.554628 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621140 6.441417 7.202617 7.212405 33 H 3.159431 3.675138 4.079834 4.074791 3.605335 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045189 4.093226 36 H 7.308960 8.319970 9.601898 10.029279 9.214233 37 H 8.332930 9.145089 10.510853 11.152269 10.504638 38 H 10.048677 10.634194 12.017447 12.841762 12.370593 39 H 8.152599 8.197127 9.483150 10.611969 10.585464 40 H 5.907117 6.143093 7.482437 8.487861 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969381 0.000000 35 H 2.826929 7.126645 4.785355 3.487392 0.000000 36 H 7.859424 8.783189 8.577353 5.236169 5.210872 37 H 9.129097 8.378769 9.263251 5.637365 6.806618 38 H 11.024131 9.108265 10.881017 7.021757 8.932118 39 H 9.440393 7.369250 9.486288 5.014748 8.081939 40 H 7.132124 6.466926 7.583421 2.759744 5.632368 41 H 3.363346 5.283848 4.234959 3.181684 4.520639 42 H 3.383818 7.982222 4.839172 6.933178 6.051493 43 H 2.132396 7.998782 4.107304 6.554534 4.561648 44 H 2.797584 5.158134 2.682905 3.643481 2.564174 45 H 4.097905 4.599052 3.786458 2.557941 3.027846 46 H 4.243010 7.410250 6.252579 2.657543 3.060027 47 H 4.430190 8.593117 6.840826 3.887162 2.515055 48 H 3.071198 7.888895 5.748349 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818520 10.104429 7.357863 5.461428 42 H 11.090580 12.234550 13.913014 11.588421 9.506431 43 H 9.720784 11.144206 13.114233 11.544336 9.240898 44 H 6.057814 7.089678 9.035805 8.288334 6.108122 45 H 4.862731 5.513372 7.320669 6.657506 4.598227 46 H 5.800483 6.886163 8.469137 6.398755 4.061206 47 H 5.352212 6.962534 8.868293 7.552927 5.162309 48 H 6.692202 8.111072 9.929692 8.105322 5.719429 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571641 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409806 47 H 4.893708 6.871958 5.985336 4.911934 4.828101 48 H 3.557459 5.133457 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714120428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 0.000009 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2740 2724. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 0.000000484 0.000000126 2 9 0.000000351 0.000000910 0.000000532 3 9 -0.000000127 0.000000504 0.000000016 4 8 -0.000000009 -0.000000003 -0.000000075 5 7 0.000000577 0.000000002 0.000000455 6 7 0.000000524 -0.000000517 0.000000231 7 7 0.000000797 -0.000000283 0.000000581 8 7 -0.000000269 0.000000029 0.000000026 9 7 -0.000000572 -0.000001726 -0.000000997 10 6 0.000000650 -0.000000585 0.000000409 11 6 0.000000601 -0.000000148 0.000000543 12 6 0.000000427 0.000000185 0.000000383 13 6 -0.000000000 0.000000242 0.000000180 14 6 -0.000000071 0.000000635 -0.000000008 15 6 -0.000000425 0.000000674 -0.000000142 16 6 0.000000210 0.000000167 0.000000183 17 6 -0.000000031 -0.000000008 -0.000000112 18 6 -0.000000059 -0.000000099 -0.000000405 19 6 -0.000000130 -0.000001735 -0.000000524 20 6 -0.000000291 -0.000000491 -0.000000351 21 6 -0.000000214 -0.000000711 -0.000000448 22 6 -0.000000466 -0.000000967 -0.000000429 23 6 -0.000000393 -0.000001146 -0.000000740 24 6 -0.000000387 -0.000000935 -0.000000840 25 6 -0.000000449 -0.000000583 -0.000000507 26 6 0.000000027 0.000000545 0.000000213 27 6 0.000000039 0.000000378 0.000000013 28 6 -0.000000082 0.000000658 0.000000144 29 6 0.000000097 0.000000918 0.000000346 30 6 0.000000246 0.000001026 0.000000462 31 6 0.000000091 0.000000908 0.000000360 32 1 0.000000726 -0.000000870 0.000000343 33 1 0.000000712 0.000000255 0.000000665 34 1 -0.000000176 -0.000000103 -0.000000072 35 1 -0.000000008 0.000000776 0.000000206 36 1 -0.000000134 0.000000035 -0.000000097 37 1 -0.000000054 -0.000000654 -0.000000211 38 1 -0.000000191 -0.000001224 -0.000000436 39 1 -0.000000479 -0.000001077 -0.000000752 40 1 -0.000000392 -0.000000494 -0.000000446 41 1 -0.000000152 0.000000168 -0.000000073 42 1 0.000000099 0.000001071 0.000000401 43 1 0.000000330 0.000001256 0.000000639 44 1 0.000000454 0.000000362 0.000000478 45 1 0.000000327 -0.000000013 0.000000313 46 1 -0.000000503 0.000000472 -0.000000285 47 1 -0.000000518 0.000000840 -0.000000193 48 1 -0.000000404 0.000000873 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001735 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000097 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 74 DE= 1.09D-11 DEPred=-6.28D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00277 0.00395 0.00472 0.00740 Eigenvalues --- 0.00878 0.00993 0.01239 0.01601 0.01650 Eigenvalues --- 0.01823 0.01921 0.02027 0.02114 0.02125 Eigenvalues --- 0.02175 0.02191 0.02221 0.02223 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02329 0.02365 0.02445 Eigenvalues --- 0.02513 0.02593 0.03096 0.03296 0.04396 Eigenvalues --- 0.04782 0.05085 0.05193 0.05458 0.05530 Eigenvalues --- 0.05614 0.05949 0.06709 0.06899 0.07367 Eigenvalues --- 0.08088 0.08522 0.08685 0.09576 0.12662 Eigenvalues --- 0.15320 0.15643 0.15779 0.15857 0.15990 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16046 0.16273 0.17344 0.17792 Eigenvalues --- 0.18920 0.19350 0.20994 0.22031 0.22159 Eigenvalues --- 0.22525 0.22996 0.23179 0.23407 0.23711 Eigenvalues --- 0.23977 0.24163 0.24562 0.24935 0.24999 Eigenvalues --- 0.25036 0.25256 0.25782 0.25965 0.26768 Eigenvalues --- 0.28173 0.29396 0.29645 0.30183 0.30645 Eigenvalues --- 0.32736 0.33493 0.34056 0.34570 0.34684 Eigenvalues --- 0.34737 0.34907 0.35003 0.35088 0.35525 Eigenvalues --- 0.35539 0.35577 0.35601 0.35611 0.35704 Eigenvalues --- 0.35848 0.35952 0.36054 0.36313 0.36545 Eigenvalues --- 0.38725 0.40316 0.40719 0.42689 0.42766 Eigenvalues --- 0.43355 0.43813 0.46090 0.46110 0.46482 Eigenvalues --- 0.47203 0.47272 0.47748 0.47767 0.47879 Eigenvalues --- 0.48457 0.48878 0.50115 0.51738 0.52286 Eigenvalues --- 0.52993 0.53092 0.54044 0.55843 0.59977 Eigenvalues --- 0.64365 0.67148 1.30578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.22373954D-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= 2.50953370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 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0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.516341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977382 7.926552 6.672181 2 9 0 -1.993566 10.817268 2.821849 3 9 0 2.363510 9.382162 -0.058482 4 8 0 1.085023 8.419775 4.465487 5 7 0 1.126417 11.195065 5.090717 6 7 0 2.138402 10.916498 5.943543 7 7 0 2.709348 12.614102 4.570786 8 7 0 -0.491444 7.381734 6.489788 9 7 0 3.767702 4.254698 11.992296 10 6 0 3.059592 11.790656 5.592809 11 6 0 1.488286 12.206416 4.283111 12 6 0 -0.102273 10.427900 5.114152 13 6 0 -0.055354 9.191504 4.177611 14 6 0 -1.350367 8.337806 4.372577 15 6 0 -1.366123 7.115857 3.443465 16 6 0 -1.476991 7.878969 5.802317 17 6 0 -2.193322 7.229853 8.033584 18 6 0 -0.873922 7.013853 7.765433 19 6 0 2.984745 4.723115 11.280310 20 6 0 0.121509 6.431387 8.682719 21 6 0 -0.114436 6.372578 10.060446 22 6 0 0.817922 5.811130 10.914693 23 6 0 2.013829 5.303054 10.398448 24 6 0 2.264786 5.363792 9.025185 25 6 0 1.323265 5.924411 8.178965 26 6 0 0.067492 9.650292 2.727966 27 6 0 1.176721 9.297953 1.963402 28 6 0 1.279835 9.738280 0.655701 29 6 0 0.315419 10.527913 0.056548 30 6 0 -0.796429 10.886782 0.807902 31 6 0 -0.896778 10.445731 2.113919 32 1 0 4.015600 11.841404 6.094844 33 1 0 0.838770 12.610020 3.519919 34 1 0 0.919193 7.979461 5.321635 35 1 0 -2.207800 8.972064 4.139027 36 1 0 -2.743543 7.004362 8.934266 37 1 0 -1.027685 6.783439 10.475221 38 1 0 0.628448 5.771573 11.980921 39 1 0 3.192481 4.970020 8.626593 40 1 0 1.512554 5.966380 7.113642 41 1 0 1.953098 8.681967 2.395775 42 1 0 0.435078 10.851237 -0.970226 43 1 0 -1.586102 11.502946 0.395129 44 1 0 -0.929079 11.081865 4.838024 45 1 0 -0.242555 10.104475 6.144843 46 1 0 -0.482491 6.499395 3.616554 47 1 0 -2.255763 6.510082 3.627323 48 1 0 -1.374978 7.425234 2.397044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914182 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649290 4.234056 4.798647 0.000000 5 N 5.479541 3.876181 5.597434 2.845147 0.000000 6 N 5.970086 5.179573 6.199126 3.086727 1.352415 7 N 7.663412 5.329615 5.656426 4.499100 2.188530 8 N 2.551466 5.245287 7.418376 2.767773 4.372226 9 N 9.342499 12.663200 13.171328 9.010965 10.137894 10 C 7.248545 5.844665 6.182432 4.066032 2.084225 11 C 6.630767 4.023470 5.252795 3.812417 1.343877 12 C 4.117093 2.997207 5.824928 2.421364 1.448713 13 C 4.044901 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875189 2.438540 3.848911 15 C 3.698377 3.805329 5.595528 2.958522 5.056297 16 C 1.734964 4.217065 7.166450 2.939984 4.275582 17 C 1.718592 6.330216 9.533031 4.989467 5.950130 18 C 2.540229 6.337081 8.792241 4.087019 5.351448 19 C 8.188029 11.552828 12.274398 7.982234 9.146070 20 C 3.985085 7.619665 9.494326 4.760997 6.050203 21 C 4.700174 8.699637 10.843916 6.077276 7.035219 22 C 6.072746 9.922701 11.642666 6.961941 7.937293 23 C 6.758697 10.191694 11.229817 6.765845 7.979681 24 C 6.291636 9.292757 9.933280 5.614421 7.125986 25 C 4.977402 7.977475 8.994092 4.480348 6.111941 26 C 5.272511 2.370360 3.620481 2.359772 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658096 28 C 7.589749 4.070819 1.345819 4.036196 4.670666 29 C 7.834297 3.614143 2.349607 4.947249 5.142535 30 C 6.921653 2.343918 3.605512 4.796239 4.704772 31 C 5.608291 1.357258 4.059555 3.682649 3.676431 32 H 8.034997 6.918918 6.829399 4.790681 3.126245 33 H 6.814297 3.423943 5.054587 4.302661 2.133599 34 H 4.124326 4.773494 5.744500 0.976916 3.230538 35 H 2.846440 2.277198 6.219658 3.354741 4.118792 36 H 2.454005 7.243090 10.611571 6.052379 6.878332 37 H 4.423928 8.705102 11.367166 6.577084 7.286665 38 H 6.769687 10.780658 12.688342 7.981428 8.782776 39 H 7.115336 9.735524 9.776743 5.801464 7.451324 40 H 4.919013 7.365017 7.989433 3.635197 5.619651 41 H 6.570230 4.507461 2.584973 2.259647 3.776476 42 H 8.865949 4.503254 2.590041 5.990109 6.109926 43 H 7.357149 2.554438 4.505876 5.762696 5.431491 44 H 4.185173 2.295235 6.140514 3.358886 2.074062 45 H 3.535634 3.823140 6.767168 2.724136 2.043197 46 H 4.195011 4.643160 5.469548 2.620239 5.177940 47 H 3.434863 4.389691 6.570517 3.938312 5.960682 48 H 4.593018 3.474047 4.882158 3.364398 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439485 6.426920 0.000000 9 N 9.144485 11.228471 7.628649 0.000000 10 C 1.317482 1.358406 5.731755 9.911888 0.000000 11 C 2.200812 1.319075 5.662711 11.307391 2.087384 12 C 2.438696 3.602767 3.364960 10.019681 3.476148 13 C 3.302527 4.417278 2.968434 10.002855 4.296658 14 C 4.614011 5.899769 2.476773 10.046219 5.732267 15 C 5.742557 6.936211 3.180541 10.374243 6.786781 16 C 4.724150 6.439222 1.300447 8.885831 5.993812 17 C 6.059988 8.063330 2.302774 7.749629 7.372342 18 C 5.255855 7.376204 1.381629 6.857403 6.558253 19 C 8.219207 10.361527 6.488548 1.157307 9.072123 20 C 5.629135 7.863261 2.467351 5.383865 6.848478 21 C 6.532333 8.778766 3.729629 4.825811 7.706478 22 C 7.247122 9.492264 4.874528 3.504984 8.312777 23 C 7.167458 9.375330 5.086741 2.591423 8.141055 24 C 6.351774 8.520934 4.254073 3.506079 7.329223 25 C 5.530144 7.726070 2.875809 4.827495 6.641978 26 C 4.028881 4.377163 4.428325 11.341596 4.662741 27 C 4.402959 4.488234 5.190649 11.520691 4.788672 28 C 5.485126 5.063768 6.536612 12.836570 5.635142 29 C 6.175028 5.519187 7.206666 13.918820 6.306758 30 C 5.915144 5.425256 6.682978 13.780656 6.211379 31 C 4.909171 4.872594 5.357294 12.556616 5.437313 32 H 2.098146 2.150840 6.352801 9.612466 1.081002 33 H 3.229708 2.145554 6.158292 12.254437 3.146472 34 H 3.240281 5.024771 1.926591 8.153869 4.379503 35 H 5.091814 6.134265 3.316791 10.937733 6.148444 36 H 6.934163 8.957855 3.345121 7.701202 8.231059 37 H 6.902347 9.100791 4.065611 5.629546 8.100371 38 H 8.074661 10.298566 5.830894 3.486539 9.107569 39 H 6.608361 8.666890 4.894242 3.488628 7.466095 40 H 5.124889 7.217385 2.531488 5.640640 6.215180 41 H 4.196918 4.556783 4.942401 10.723186 4.594486 42 H 7.120799 6.243621 8.279353 14.921384 7.130499 43 H 6.708260 6.092756 7.438248 14.686545 6.977187 44 H 3.264806 3.956933 4.075637 10.947766 4.120872 45 H 2.523660 4.182059 2.755766 9.192103 3.748617 46 H 5.638684 6.963336 3.005674 9.656907 6.667038 47 H 6.640035 7.924741 3.473658 10.551856 7.746006 48 H 6.091832 6.952066 4.187251 11.338797 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896308 3.918947 2.562303 1.535141 0.000000 16 C 5.461469 2.976655 2.526553 1.506891 2.481696 17 C 7.237849 4.808647 4.825714 3.916773 4.665453 18 C 6.683510 4.390952 4.276059 3.673054 4.351101 19 C 10.353742 8.949624 8.925079 8.920536 9.277468 20 C 7.387529 5.362544 5.286353 4.937426 5.489202 21 C 8.365403 6.396219 6.523617 6.143411 6.775222 22 C 9.237258 7.470449 7.588004 7.340630 7.892504 23 C 9.237421 7.659355 7.622360 7.539142 7.942426 24 C 8.361323 6.822342 6.597985 6.600065 6.885408 25 C 7.393815 5.630867 5.346524 5.240360 5.574703 26 C 3.312235 2.515428 1.525467 2.537260 2.998425 27 C 3.733267 3.583271 2.536151 3.621075 3.663084 28 C 4.392408 4.718430 3.805988 4.763870 4.652937 29 C 4.696469 5.075807 4.348174 5.118546 5.093222 30 C 4.363305 4.385910 3.844229 4.417129 4.635797 31 C 3.673409 3.103700 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861605 3.594200 4.875567 5.920576 34 H 4.389708 2.661070 1.930694 2.485966 3.081560 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161065 5.769766 5.885211 4.952577 5.662032 37 H 8.607033 6.548248 6.812055 6.305747 7.047740 38 H 10.069896 8.328737 8.547231 8.269713 8.869813 39 H 8.610200 7.278812 6.939942 7.076447 7.228437 40 H 6.852047 5.148863 4.634656 4.618811 4.803986 41 H 4.024900 3.829151 2.732846 3.865110 3.816751 42 H 5.526599 6.122712 5.430973 6.168524 6.056241 43 H 5.006309 5.062277 4.689683 5.088593 5.346708 44 H 2.723269 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182307 46 H 6.074401 4.221436 2.782927 2.168995 1.091234 47 H 6.848079 4.711421 3.512071 2.171571 1.091891 48 H 5.883470 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737889 6.605857 5.700101 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771831 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792443 24 C 5.542012 4.933577 3.763132 2.452427 2.418817 25 C 4.160552 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254550 5.763085 10.292232 6.769295 27 C 4.877804 7.244401 6.563979 10.535790 7.381050 28 C 6.127380 8.531600 7.912614 11.871854 8.758441 29 C 6.575978 8.989109 8.555119 12.914868 9.551437 30 C 5.869777 8.217963 7.963217 12.726327 9.094278 31 C 4.530915 6.860418 6.611953 11.482042 7.765372 32 H 6.779013 7.973446 7.071318 8.866891 7.150478 33 H 5.740638 7.649376 7.230131 11.270854 8.083593 34 H 2.445987 4.195752 3.181165 7.097612 3.785462 35 H 2.120253 4.266508 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597067 2.932592 37 H 4.820591 2.742186 2.723910 4.581780 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870722 4.631898 2.673262 3.401413 40 H 3.783511 4.021962 2.686503 4.590662 2.147846 41 H 4.900494 7.147470 6.293479 9.781195 6.924268 42 H 7.639222 10.054427 9.630718 13.933066 10.621335 43 H 6.510207 8.773485 8.659131 13.614181 9.865131 44 H 3.389485 5.162162 5.012134 9.861784 6.124734 45 H 2.567885 3.954274 3.546390 8.108485 4.479390 46 H 2.769443 4.792773 4.198938 8.597096 5.102496 47 H 2.685319 4.465099 4.391722 9.445866 5.587007 48 H 3.436883 5.698986 5.407392 10.257731 6.537348 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073302 9.029009 7.928251 6.721053 27 C 8.705575 9.613131 9.370698 8.156611 7.073577 28 C 10.085691 10.994671 10.729916 9.494975 8.434867 29 C 10.841105 11.849044 11.710621 10.531127 9.390508 30 C 10.317593 11.424342 11.447888 10.363310 9.135141 31 C 8.963812 10.093232 10.176059 9.142603 7.883889 32 H 7.917781 8.355854 8.079487 7.322002 6.826642 33 H 9.088057 10.045298 10.103795 9.211368 8.163260 34 H 5.109480 5.999517 5.842552 4.729549 3.542717 35 H 6.797257 8.065739 8.394292 7.543090 6.170714 36 H 2.929102 4.246166 5.260310 5.270967 4.275008 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267717 9.061031 8.686974 7.420008 6.437864 42 H 11.917889 12.915128 12.748394 11.548512 10.429295 43 H 11.041052 12.199890 12.307094 11.269269 10.008625 44 H 7.079175 8.231559 8.542463 7.773639 6.544790 45 H 5.410676 6.504528 6.799858 6.087463 4.905342 46 H 6.455640 7.444972 7.325089 6.171743 4.940340 47 H 6.781538 7.939888 8.095336 7.133460 5.819785 48 H 7.837396 8.942286 8.944838 7.837709 6.554662 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621138 6.441414 7.202612 7.212398 33 H 3.159438 3.675153 4.079850 4.074801 3.605338 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761891 4.036649 4.988411 5.045189 4.093227 36 H 7.308969 8.319974 9.601902 10.029283 9.214240 37 H 8.332960 9.145122 10.510885 11.152298 10.504664 38 H 10.048697 10.634221 12.017474 12.841784 12.370610 39 H 8.152564 8.197097 9.483124 10.611942 10.585433 40 H 5.907078 6.143056 7.482405 8.487831 8.324909 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916946 4.971736 4.037021 45 H 3.460847 4.488795 5.708104 6.128456 5.422335 46 H 3.319672 3.649359 4.728935 5.435003 5.218836 47 H 4.008401 4.724702 5.634914 5.958555 5.406875 48 H 2.672286 3.194728 3.928166 4.238157 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010009 4.969378 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859433 8.783240 8.577384 5.236177 5.210872 37 H 9.129123 8.378869 9.263311 5.637398 6.806622 38 H 11.024146 9.108323 10.881046 7.021780 8.932119 39 H 9.440358 7.369070 9.486183 5.014710 8.081933 40 H 7.132089 6.466769 7.583323 2.759685 5.632363 41 H 3.363346 5.283849 4.234976 3.181687 4.520637 42 H 3.383818 7.982217 4.839182 6.933180 6.051492 43 H 2.132396 7.998774 4.107302 6.554534 4.561649 44 H 2.797581 5.158135 2.682899 3.643474 2.564173 45 H 4.097904 4.599056 3.786456 2.557931 3.027844 46 H 4.243008 7.410250 6.252584 2.657559 3.060027 47 H 4.430188 8.593117 6.840827 3.887174 2.515055 48 H 3.071195 7.888892 5.748350 3.758141 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282482 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818556 10.104460 7.357833 5.461388 42 H 11.090583 12.234579 13.913037 11.588396 9.506403 43 H 9.720792 11.144229 13.114246 11.544305 9.240868 44 H 6.057847 7.089723 9.035822 8.288254 6.108044 45 H 4.862769 5.513427 7.320689 6.657415 4.598131 46 H 5.800466 6.886163 8.469153 6.398820 4.061272 47 H 5.352185 6.962514 8.868295 7.553002 5.162387 48 H 6.692187 8.111070 9.929703 8.105370 5.719474 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970752 4.510910 0.000000 45 H 4.571645 7.186171 6.067953 1.770419 0.000000 46 H 3.490848 6.388976 6.052360 4.763451 4.409810 47 H 4.893701 6.871951 5.985334 4.911934 4.828103 48 H 3.557453 5.133450 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714904928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 -0.000021 0.000024 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1283 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000468 0.000000085 2 9 0.000000303 0.000000937 0.000000493 3 9 -0.000000088 0.000000523 -0.000000015 4 8 -0.000000110 -0.000000042 -0.000000043 5 7 0.000000445 0.000000090 0.000000166 6 7 0.000000575 -0.000000357 0.000000650 7 7 0.000000605 -0.000000229 0.000000584 8 7 -0.000000145 -0.000000024 -0.000000270 9 7 -0.000000491 -0.000001826 -0.000000933 10 6 0.000000716 -0.000000815 0.000000268 11 6 0.000000784 -0.000000034 0.000000542 12 6 0.000000238 -0.000000136 0.000000293 13 6 0.000000084 0.000000496 0.000000065 14 6 -0.000000162 0.000000269 0.000000130 15 6 -0.000000377 0.000000800 -0.000000110 16 6 -0.000000180 0.000000465 -0.000000094 17 6 -0.000000219 0.000000135 -0.000000102 18 6 -0.000000207 -0.000000152 -0.000000046 19 6 -0.000000534 -0.000001457 -0.000000897 20 6 -0.000000200 -0.000000526 -0.000000319 21 6 -0.000000122 -0.000000654 -0.000000325 22 6 -0.000000019 -0.000001119 -0.000000551 23 6 -0.000000464 -0.000001145 -0.000000601 24 6 -0.000000473 -0.000001012 -0.000000528 25 6 -0.000000315 -0.000000751 -0.000000483 26 6 0.000000063 0.000000502 0.000000249 27 6 -0.000000038 0.000000452 0.000000082 28 6 -0.000000134 0.000000640 0.000000304 29 6 0.000000107 0.000000934 0.000000298 30 6 0.000000239 0.000001004 0.000000453 31 6 0.000000277 0.000000766 0.000000463 32 1 0.000000710 -0.000000828 0.000000351 33 1 0.000000749 0.000000206 0.000000710 34 1 -0.000000056 -0.000000098 -0.000000163 35 1 0.000000017 0.000000746 0.000000251 36 1 -0.000000087 0.000000017 -0.000000061 37 1 -0.000000088 -0.000000528 -0.000000209 38 1 -0.000000172 -0.000001133 -0.000000518 39 1 -0.000000573 -0.000001155 -0.000000778 40 1 -0.000000439 -0.000000524 -0.000000553 41 1 -0.000000144 0.000000221 -0.000000081 42 1 0.000000085 0.000001076 0.000000403 43 1 0.000000291 0.000001244 0.000000602 44 1 0.000000506 0.000000393 0.000000511 45 1 0.000000404 0.000000021 0.000000318 46 1 -0.000000526 0.000000477 -0.000000314 47 1 -0.000000515 0.000000819 -0.000000190 48 1 -0.000000395 0.000000849 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000074 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 75 DE= -1.23D-11 DEPred=-5.52D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00280 0.00320 0.00402 0.00589 Eigenvalues --- 0.00878 0.00992 0.01249 0.01551 0.01651 Eigenvalues --- 0.01821 0.01927 0.02031 0.02112 0.02125 Eigenvalues --- 0.02175 0.02190 0.02222 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02275 Eigenvalues --- 0.02294 0.02301 0.02324 0.02349 0.02453 Eigenvalues --- 0.02511 0.02602 0.03088 0.03299 0.04396 Eigenvalues --- 0.04771 0.04964 0.05194 0.05435 0.05529 Eigenvalues --- 0.05612 0.05946 0.06708 0.06873 0.07270 Eigenvalues --- 0.07372 0.08518 0.08614 0.09547 0.12646 Eigenvalues --- 0.15262 0.15559 0.15801 0.15849 0.15991 Eigenvalues --- 0.15993 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16031 0.16046 0.16262 0.17314 0.17787 Eigenvalues --- 0.18958 0.19364 0.20998 0.22028 0.22166 Eigenvalues --- 0.22656 0.22890 0.23218 0.23394 0.23721 Eigenvalues --- 0.24014 0.24153 0.24585 0.24974 0.24998 Eigenvalues --- 0.25099 0.25276 0.25782 0.25996 0.26910 Eigenvalues --- 0.28056 0.29354 0.29605 0.30177 0.30566 Eigenvalues --- 0.32720 0.33456 0.34047 0.34557 0.34676 Eigenvalues --- 0.34737 0.34874 0.34994 0.35086 0.35521 Eigenvalues --- 0.35537 0.35577 0.35601 0.35610 0.35692 Eigenvalues --- 0.35847 0.35960 0.36056 0.36310 0.36540 Eigenvalues --- 0.38619 0.40372 0.40738 0.42734 0.42770 Eigenvalues --- 0.43336 0.43729 0.46099 0.46120 0.46434 Eigenvalues --- 0.47180 0.47280 0.47647 0.47806 0.47926 Eigenvalues --- 0.48415 0.48854 0.50021 0.51653 0.52278 Eigenvalues --- 0.52932 0.53014 0.54055 0.55899 0.59940 Eigenvalues --- 0.64374 0.67019 1.30518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.22795912D-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: 0.59819 0.40181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93288 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 -0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 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0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.618847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977374 7.926573 6.672189 2 9 0 -1.993571 10.817257 2.821840 3 9 0 2.363524 9.382170 -0.058473 4 8 0 1.085027 8.419784 4.465492 5 7 0 1.126404 11.195077 5.090716 6 7 0 2.138388 10.916517 5.943547 7 7 0 2.709331 12.614118 4.570784 8 7 0 -0.491442 7.381732 6.489788 9 7 0 3.767694 4.254664 11.992284 10 6 0 3.059576 11.790677 5.592811 11 6 0 1.488272 12.206425 4.283107 12 6 0 -0.102281 10.427905 5.114150 13 6 0 -0.055354 9.191506 4.177612 14 6 0 -1.350363 8.337803 4.372578 15 6 0 -1.366111 7.115851 3.443470 16 6 0 -1.476988 7.878973 5.802319 17 6 0 -2.193315 7.229873 8.033592 18 6 0 -0.873918 7.013860 7.765436 19 6 0 2.984739 4.723088 11.280301 20 6 0 0.121511 6.431386 8.682720 21 6 0 -0.114421 6.372599 10.060450 22 6 0 0.817934 5.811142 10.914694 23 6 0 2.013826 5.303037 10.398443 24 6 0 2.264770 5.363754 9.025177 25 6 0 1.323252 5.924382 8.178959 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176728 9.297958 1.963406 28 6 0 1.279844 9.738283 0.655705 29 6 0 0.315425 10.527908 0.056547 30 6 0 -0.796428 10.886772 0.807897 31 6 0 -0.896779 10.445724 2.113914 32 1 0 4.015583 11.841431 6.094849 33 1 0 0.838756 12.610023 3.519911 34 1 0 0.919196 7.979467 5.321639 35 1 0 -2.207799 8.972057 4.139023 36 1 0 -2.743534 7.004389 8.934277 37 1 0 -1.027659 6.783483 10.475229 38 1 0 0.628470 5.771601 11.980924 39 1 0 3.192453 4.969959 8.626580 40 1 0 1.512531 5.966335 7.113634 41 1 0 1.953107 8.681978 2.395784 42 1 0 0.435085 10.851231 -0.970227 43 1 0 -1.586103 11.502930 0.395119 44 1 0 -0.929090 11.081865 4.838020 45 1 0 -0.242563 10.104481 6.144842 46 1 0 -0.482476 6.499394 3.616563 47 1 0 -2.255748 6.510071 3.627328 48 1 0 -1.374965 7.425224 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914174 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479523 3.876182 5.597432 2.845148 0.000000 6 N 5.970068 5.179574 6.199125 3.086729 1.352415 7 N 7.663393 5.329616 5.656420 4.499098 2.188530 8 N 2.551466 5.245289 7.418376 2.767774 4.372233 9 N 9.342498 12.663208 13.171324 9.010967 10.137918 10 C 7.248526 5.844666 6.182427 4.066032 2.084225 11 C 6.630750 4.023471 5.252789 3.812416 1.343877 12 C 4.117076 2.997208 5.824927 2.421364 1.448713 13 C 4.044895 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875191 2.438540 3.848910 15 C 3.698387 3.805329 5.595532 2.958521 5.056297 16 C 1.734964 4.217063 7.166450 2.939983 4.275579 17 C 1.718592 6.330212 9.533031 4.989464 5.950118 18 C 2.540229 6.337081 8.792240 4.087018 5.351448 19 C 8.188028 11.552836 12.274394 7.982236 9.146092 20 C 3.985085 7.619668 9.494324 4.760997 6.050210 21 C 4.700175 8.699635 10.843907 6.077268 7.035211 22 C 6.072747 9.922702 11.642658 6.961936 7.937293 23 C 6.758697 10.191700 11.229813 6.765847 7.979700 24 C 6.291635 9.292768 9.933283 5.614431 7.126021 25 C 4.977400 7.977485 8.994096 4.480360 6.111974 26 C 5.272506 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142534 30 C 6.921650 2.343918 3.605512 4.796239 4.704772 31 C 5.608286 1.357258 4.059555 3.682649 3.676431 32 H 8.034979 6.918919 6.829395 4.790682 3.126245 33 H 6.814280 3.423944 5.054580 4.302659 2.133599 34 H 4.124323 4.773495 5.744498 0.976916 3.230543 35 H 2.846439 2.277197 6.219659 3.354741 4.118792 36 H 2.454006 7.243086 10.611571 6.052376 6.878317 37 H 4.423930 8.705095 11.367153 6.577070 7.286640 38 H 6.769688 10.780657 12.688329 7.981418 8.782767 39 H 7.115334 9.735540 9.776751 5.801481 7.451374 40 H 4.919009 7.365031 7.989445 3.635220 5.619700 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357145 2.554438 4.505876 5.762696 5.431492 44 H 4.185154 2.295238 6.140514 3.358886 2.074062 45 H 3.535614 3.823142 6.767166 2.724135 2.043197 46 H 4.195022 4.643160 5.469552 2.620237 5.177940 47 H 3.434879 4.389692 6.570521 3.938311 5.960682 48 H 4.593027 3.474048 4.882163 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426926 0.000000 9 N 9.144515 11.228503 7.628648 0.000000 10 C 1.317482 1.358406 5.731762 9.911921 0.000000 11 C 2.200812 1.319075 5.662717 11.307417 2.087384 12 C 2.438696 3.602768 3.364966 10.019698 3.476148 13 C 3.302528 4.417277 2.968436 10.002861 4.296658 14 C 4.614011 5.899769 2.476772 10.046217 5.732266 15 C 5.742557 6.936210 3.180534 10.374227 6.786780 16 C 4.724147 6.439219 1.300447 8.885830 5.993808 17 C 6.059974 8.063317 2.302774 7.749629 7.372328 18 C 5.255854 7.376203 1.381629 6.857403 6.558251 19 C 8.219234 10.361555 6.488547 1.157307 9.072153 20 C 5.629143 7.863269 2.467351 5.383864 6.848486 21 C 6.532322 8.778756 3.729628 4.825811 7.706466 22 C 7.247120 9.492262 4.874527 3.504984 8.312775 23 C 7.167480 9.375353 5.086740 2.591423 8.141079 24 C 6.351818 8.520975 4.254073 3.506079 7.329269 25 C 5.530184 7.726106 2.875810 4.827495 6.642018 26 C 4.028882 4.377162 4.428327 11.341600 4.662740 27 C 4.402959 4.488230 5.190649 11.520691 4.788669 28 C 5.485126 5.063763 6.536613 12.836569 5.635138 29 C 6.175029 5.519184 7.206666 13.918821 6.306756 30 C 5.915145 5.425255 6.682979 13.780660 6.211378 31 C 4.909172 4.872594 5.357295 12.556621 5.437313 32 H 2.098146 2.150840 6.352807 9.612504 1.081002 33 H 3.229708 2.145554 6.158297 12.254461 3.146472 34 H 3.240287 5.024774 1.926592 8.153871 4.379507 35 H 5.091814 6.134264 3.316792 10.937734 6.148444 36 H 6.934146 8.957838 3.345121 7.701201 8.231041 37 H 6.902316 9.100762 4.065609 5.629547 8.100339 38 H 8.074648 10.298553 5.830892 3.486539 9.107554 39 H 6.608424 8.666951 4.894243 3.488627 7.466163 40 H 5.124949 7.217439 2.531490 5.640640 6.215240 41 H 4.196918 4.556777 4.942401 10.723183 4.594482 42 H 7.120799 6.243618 8.279354 14.921384 7.130497 43 H 6.708261 6.092756 7.438249 14.686550 6.977187 44 H 3.264806 3.956934 4.075642 10.947783 4.120872 45 H 2.523658 4.182059 2.755774 9.192122 3.748616 46 H 5.638685 6.963334 3.005665 9.656887 6.667036 47 H 6.640035 7.924740 3.473650 10.551835 7.746005 48 H 6.091833 6.952066 4.187245 11.338781 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237838 4.808636 4.825710 3.916773 4.665458 18 C 6.683509 4.390951 4.276059 3.673053 4.351098 19 C 10.353766 8.949639 8.925084 8.920534 9.277454 20 C 7.387537 5.362549 5.286354 4.937425 5.489194 21 C 8.365395 6.396213 6.523612 6.143409 6.775218 22 C 9.237258 7.470448 7.588001 7.340628 7.892497 23 C 9.237440 7.659369 7.622364 7.539140 7.942413 24 C 8.361359 6.822367 6.597996 6.600064 6.885390 25 C 7.393846 5.630890 5.346535 5.240359 5.574687 26 C 3.312233 2.515428 1.525467 2.537261 2.998426 27 C 3.733262 3.583270 2.536151 3.621076 3.663087 28 C 4.392403 4.718429 3.805988 4.763872 4.652941 29 C 4.696466 5.075807 4.348174 5.118547 5.093225 30 C 4.363304 4.385911 3.844229 4.417130 4.635799 31 C 3.673408 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222109 6.635888 7.636985 33 H 1.080384 2.861606 3.594198 4.875566 5.920575 34 H 4.389711 2.661074 1.930695 2.485965 3.081555 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161050 5.769753 5.885207 4.952577 5.662039 37 H 8.607008 6.548229 6.812044 6.305744 7.047741 38 H 10.069886 8.328731 8.547225 8.269711 8.869808 39 H 8.610251 7.278846 6.939959 7.076446 7.228416 40 H 6.852093 5.148898 4.634675 4.618811 4.803964 41 H 4.024895 3.829150 2.732846 3.865112 3.816754 42 H 5.526596 6.122712 5.430972 6.168526 6.056244 43 H 5.006309 5.062278 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763084 10.292235 6.769296 27 C 4.877804 7.244400 6.563978 10.535790 7.381049 28 C 6.127380 8.531599 7.912613 11.871853 8.758440 29 C 6.575979 8.989108 8.555118 12.914868 9.551437 30 C 5.869776 8.217961 7.963216 12.726330 9.094279 31 C 4.530914 6.860415 6.611953 11.482047 7.765374 32 H 6.779010 7.973432 7.071317 8.866925 7.150486 33 H 5.740635 7.649366 7.230130 11.270876 8.083600 34 H 2.445986 4.195749 3.181163 7.097614 3.785462 35 H 2.120253 4.266507 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781192 6.924267 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773483 8.659131 13.614186 9.865132 44 H 3.389481 5.162150 5.012133 9.861800 6.124739 45 H 2.567881 3.954261 3.546389 8.108502 4.479397 46 H 2.769444 4.792778 4.198935 8.597077 5.102487 47 H 2.685320 4.465106 4.391719 9.445846 5.586997 48 H 3.436883 5.698990 5.407390 10.257717 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073298 9.029012 7.928259 6.721061 27 C 8.705567 9.613124 9.370697 8.156617 7.073584 28 C 10.085684 10.994664 10.729915 9.494980 8.434873 29 C 10.841099 11.849040 11.710621 10.531133 9.390514 30 C 10.317588 11.424339 11.447891 10.363318 9.135148 31 C 8.963808 10.093231 10.176063 9.142612 7.883898 32 H 7.917768 8.355851 8.079514 7.322053 6.826686 33 H 9.088050 10.045298 10.103813 9.211399 8.163288 34 H 5.109473 5.999512 5.842554 4.729558 3.542728 35 H 6.797257 8.065739 8.394293 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267709 9.061023 8.686972 7.420013 6.437870 42 H 11.917883 12.915123 12.748394 11.548517 10.429300 43 H 11.041049 12.199889 12.307098 11.269277 10.008633 44 H 7.079170 8.231560 8.542477 7.773662 6.544811 45 H 5.410670 6.504529 6.799873 6.087490 4.905369 46 H 6.455635 7.444963 7.325072 6.171722 4.940319 47 H 6.781536 7.939881 8.095319 7.133435 5.819761 48 H 7.837392 8.942279 8.944825 7.837693 6.554647 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621136 6.441411 7.202610 7.212398 33 H 3.159435 3.675147 4.079843 4.074797 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045190 4.093227 36 H 7.308965 8.319973 9.601901 10.029282 9.214238 37 H 8.332949 9.145110 10.510873 11.152288 10.504654 38 H 10.048690 10.634211 12.017464 12.841776 12.370604 39 H 8.152578 8.197109 9.483134 10.611953 10.585445 40 H 5.907093 6.143070 7.482418 8.487843 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971736 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319674 3.649362 4.728938 5.435006 5.218837 47 H 4.008403 4.724705 5.634918 5.958558 5.406877 48 H 2.672288 3.194732 3.928171 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010013 4.969380 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859430 8.783222 8.577371 5.236174 5.210872 37 H 9.129114 8.378834 9.263289 5.637385 6.806621 38 H 11.024141 9.108307 10.881038 7.021771 8.932119 39 H 9.440372 7.369147 9.486228 5.014725 8.081935 40 H 7.132103 6.466834 7.583363 2.759709 5.632364 41 H 3.363346 5.283846 4.234970 3.181685 4.520638 42 H 3.383818 7.982215 4.839178 6.933179 6.051493 43 H 2.132396 7.998774 4.107301 6.554534 4.561649 44 H 2.797583 5.158135 2.682902 3.643476 2.564173 45 H 4.097905 4.599055 3.786457 2.557935 3.027845 46 H 4.243009 7.410249 6.252582 2.657552 3.060027 47 H 4.430190 8.593116 6.840826 3.887168 2.515055 48 H 3.071196 7.888892 5.748350 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818542 10.104448 7.357845 5.461404 42 H 11.090582 12.234568 13.913028 11.588405 9.506414 43 H 9.720789 11.144221 13.114242 11.544317 9.240880 44 H 6.057833 7.089706 9.035816 8.288287 6.108075 45 H 4.862754 5.513407 7.320683 6.657452 4.598169 46 H 5.800473 6.886162 8.469145 6.398792 4.061245 47 H 5.352195 6.962521 8.868293 7.552970 5.162354 48 H 6.692193 8.111070 9.929698 8.105350 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490851 6.388979 6.052361 4.763451 4.409808 47 H 4.893705 6.871955 5.985336 4.911933 4.828102 48 H 3.557457 5.133454 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714469004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000009 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2736 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2976 2774. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000435 0.000000078 2 9 0.000000332 0.000000922 0.000000533 3 9 -0.000000158 0.000000522 0.000000032 4 8 -0.000000072 0.000000028 -0.000000063 5 7 0.000000505 -0.000000101 0.000000443 6 7 0.000000491 -0.000000447 0.000000205 7 7 0.000000817 -0.000000311 0.000000575 8 7 -0.000000175 0.000000072 -0.000000117 9 7 -0.000000393 -0.000001838 -0.000000836 10 6 0.000000689 -0.000000573 0.000000416 11 6 0.000000665 -0.000000080 0.000000609 12 6 0.000000394 0.000000168 0.000000353 13 6 0.000000057 0.000000304 0.000000142 14 6 -0.000000107 0.000000541 0.000000055 15 6 -0.000000404 0.000000693 -0.000000123 16 6 -0.000000062 0.000000258 0.000000042 17 6 -0.000000149 0.000000048 -0.000000075 18 6 -0.000000149 -0.000000143 -0.000000298 19 6 -0.000000739 -0.000001366 -0.000001082 20 6 -0.000000247 -0.000000512 -0.000000331 21 6 -0.000000179 -0.000000742 -0.000000278 22 6 -0.000000100 -0.000001120 -0.000000552 23 6 -0.000000250 -0.000001233 -0.000000571 24 6 -0.000000431 -0.000000975 -0.000000452 25 6 -0.000000308 -0.000000663 -0.000000506 26 6 0.000000060 0.000000518 0.000000223 27 6 -0.000000031 0.000000404 0.000000072 28 6 -0.000000020 0.000000621 0.000000137 29 6 0.000000095 0.000000926 0.000000342 30 6 0.000000220 0.000001031 0.000000472 31 6 0.000000157 0.000000844 0.000000398 32 1 0.000000717 -0.000000855 0.000000345 33 1 0.000000699 0.000000247 0.000000658 34 1 -0.000000117 -0.000000108 -0.000000110 35 1 0.000000005 0.000000750 0.000000216 36 1 -0.000000110 0.000000022 -0.000000082 37 1 -0.000000098 -0.000000618 -0.000000229 38 1 -0.000000216 -0.000001201 -0.000000515 39 1 -0.000000544 -0.000001050 -0.000000772 40 1 -0.000000414 -0.000000475 -0.000000509 41 1 -0.000000151 0.000000179 -0.000000071 42 1 0.000000101 0.000001076 0.000000392 43 1 0.000000321 0.000001263 0.000000625 44 1 0.000000468 0.000000364 0.000000499 45 1 0.000000360 -0.000000008 0.000000296 46 1 -0.000000518 0.000000477 -0.000000298 47 1 -0.000000517 0.000000831 -0.000000196 48 1 -0.000000400 0.000000876 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000079 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 76 DE= 2.55D-11 DEPred=-2.62D-11 R=-9.72D-01 Trust test=-9.72D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00254 0.00397 0.00460 0.00722 Eigenvalues --- 0.00867 0.00987 0.01252 0.01572 0.01644 Eigenvalues --- 0.01820 0.01915 0.02015 0.02109 0.02125 Eigenvalues --- 0.02175 0.02191 0.02221 0.02223 0.02233 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02275 Eigenvalues --- 0.02294 0.02300 0.02331 0.02360 0.02447 Eigenvalues --- 0.02512 0.02607 0.03090 0.03295 0.04393 Eigenvalues --- 0.04790 0.05000 0.05192 0.05402 0.05531 Eigenvalues --- 0.05613 0.05954 0.06706 0.06897 0.07369 Eigenvalues --- 0.08071 0.08524 0.08707 0.09547 0.12536 Eigenvalues --- 0.15059 0.15604 0.15790 0.15859 0.15990 Eigenvalues --- 0.15992 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16030 0.16042 0.16269 0.17323 0.17591 Eigenvalues --- 0.18888 0.19363 0.21067 0.22022 0.22198 Eigenvalues --- 0.22339 0.22946 0.23178 0.23395 0.23656 Eigenvalues --- 0.23827 0.24154 0.24568 0.24942 0.25000 Eigenvalues --- 0.25034 0.25257 0.25783 0.25998 0.26804 Eigenvalues --- 0.27751 0.29265 0.29604 0.30192 0.30470 Eigenvalues --- 0.32731 0.33492 0.34046 0.34522 0.34683 Eigenvalues --- 0.34734 0.34844 0.34977 0.35092 0.35521 Eigenvalues --- 0.35535 0.35579 0.35602 0.35611 0.35686 Eigenvalues --- 0.35852 0.35952 0.36054 0.36310 0.36548 Eigenvalues --- 0.38605 0.40258 0.40744 0.42726 0.42837 Eigenvalues --- 0.43395 0.43738 0.46062 0.46159 0.46387 Eigenvalues --- 0.47088 0.47277 0.47623 0.47795 0.47920 Eigenvalues --- 0.48463 0.48913 0.49944 0.51650 0.52322 Eigenvalues --- 0.52957 0.53015 0.54046 0.55861 0.59925 Eigenvalues --- 0.64448 0.67077 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.58627540D-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= 2.39982756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.049513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977391 7.926533 6.672173 2 9 0 -1.993561 10.817284 2.821862 3 9 0 2.363491 9.382152 -0.058492 4 8 0 1.085019 8.419768 4.465482 5 7 0 1.126428 11.195052 5.090720 6 7 0 2.138408 10.916480 5.943551 7 7 0 2.709375 12.614070 4.570785 8 7 0 -0.491448 7.381737 6.489787 9 7 0 3.767716 4.254744 11.992306 10 6 0 3.059609 11.790627 5.592814 11 6 0 1.488310 12.206394 4.283108 12 6 0 -0.102266 10.427896 5.114154 13 6 0 -0.055356 9.191502 4.177610 14 6 0 -1.350372 8.337808 4.372576 15 6 0 -1.366133 7.115861 3.443460 16 6 0 -1.476997 7.878967 5.802314 17 6 0 -2.193331 7.229832 8.033575 18 6 0 -0.873927 7.013846 7.765429 19 6 0 2.984755 4.723150 11.280317 20 6 0 0.121506 6.431388 8.682717 21 6 0 -0.114454 6.372552 10.060440 22 6 0 0.817908 5.811115 10.914690 23 6 0 2.013833 5.303076 10.398452 24 6 0 2.264805 5.363840 9.025193 25 6 0 1.323280 5.924448 8.178970 26 6 0 0.067487 9.650293 2.727966 27 6 0 1.176710 9.297947 1.963396 28 6 0 1.279823 9.738278 0.655697 29 6 0 0.315411 10.527921 0.056551 30 6 0 -0.796431 10.886796 0.807910 31 6 0 -0.896779 10.445742 2.113926 32 1 0 4.015616 11.841368 6.094851 33 1 0 0.838800 12.609999 3.519912 34 1 0 0.919190 7.979455 5.321631 35 1 0 -2.207804 8.972069 4.139028 36 1 0 -2.743553 7.004333 8.934253 37 1 0 -1.027719 6.783384 10.475211 38 1 0 0.628422 5.771536 11.980915 39 1 0 3.192514 4.970098 8.626606 40 1 0 1.512580 5.966437 7.113649 41 1 0 1.953084 8.681954 2.395764 42 1 0 0.435068 10.851248 -0.970223 43 1 0 -1.586100 11.502969 0.395142 44 1 0 -0.929069 11.081867 4.838030 45 1 0 -0.242549 10.104469 6.144846 46 1 0 -0.482506 6.499393 3.616550 47 1 0 -2.255778 6.510091 3.627315 48 1 0 -1.374984 7.425241 2.397041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914189 0.000000 3 F 8.714683 5.416636 0.000000 4 O 4.649294 4.234055 4.798647 0.000000 5 N 5.479557 3.876179 5.597438 2.845144 0.000000 6 N 5.970099 5.179571 6.199141 3.086728 1.352415 7 N 7.663429 5.329614 5.656424 4.499089 2.188530 8 N 2.551466 5.245283 7.418375 2.767772 4.372217 9 N 9.342500 12.663186 13.171328 9.010958 10.137858 10 C 7.248559 5.844664 6.182442 4.066027 2.084225 11 C 6.630786 4.023468 5.252788 3.812406 1.343877 12 C 4.117108 2.997203 5.824930 2.421363 1.448713 13 C 4.044907 2.870167 4.881776 1.406733 2.498920 14 C 2.846837 2.994362 5.875185 2.438540 3.848911 15 C 3.698367 3.805335 5.595520 2.958521 5.056296 16 C 1.734963 4.217065 7.166447 2.939985 4.275583 17 C 1.718592 6.330219 9.533030 4.989470 5.950140 18 C 2.540229 6.337079 8.792240 4.087020 5.351446 19 C 8.188030 11.552816 12.274399 7.982228 9.146038 20 C 3.985086 7.619660 9.494327 4.760996 6.050192 21 C 4.700173 8.699638 10.843924 6.077284 7.035227 22 C 6.072745 9.922699 11.642674 6.961947 7.937292 23 C 6.758698 10.191684 11.229817 6.765840 7.979655 24 C 6.291638 9.292741 9.933272 5.614406 7.125939 25 C 4.977404 7.977461 8.994083 4.480333 6.111899 26 C 5.272513 2.370359 3.620481 2.359772 3.015002 27 C 6.427278 3.618835 2.345969 2.653307 3.658099 28 C 7.589747 4.070819 1.345819 4.036196 4.670669 29 C 7.834297 3.614143 2.349607 4.947250 5.142535 30 C 6.921656 2.343918 3.605512 4.796239 4.704770 31 C 5.608295 1.357257 4.059555 3.682649 3.676429 32 H 8.035010 6.918918 6.829413 4.790678 3.126245 33 H 6.814317 3.423941 5.054568 4.302647 2.133598 34 H 4.124330 4.773493 5.744501 0.976916 3.230532 35 H 2.846442 2.277201 6.219653 3.354742 4.118796 36 H 2.454005 7.243094 10.611569 6.052383 6.878346 37 H 4.423925 8.705111 11.367181 6.577101 7.286695 38 H 6.769686 10.780660 12.688354 7.981438 8.782786 39 H 7.115339 9.735503 9.776729 5.801441 7.451259 40 H 4.919016 7.364997 7.989416 3.635166 5.619589 41 H 6.570229 4.507461 2.584973 2.259648 3.776481 42 H 8.865948 4.503254 2.590041 5.990110 6.109927 43 H 7.357153 2.554439 4.505876 5.762696 5.431489 44 H 4.185192 2.295230 6.140514 3.358886 2.074062 45 H 3.535653 3.823137 6.767170 2.724136 2.043197 46 H 4.194998 4.643167 5.469546 2.620240 5.177941 47 H 3.434849 4.389695 6.570507 3.938313 5.960682 48 H 4.593011 3.474056 4.882145 3.364393 5.265401 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439473 6.426908 0.000000 9 N 9.144442 11.228419 7.628649 0.000000 10 C 1.317482 1.358406 5.731742 9.911833 0.000000 11 C 2.200812 1.319075 5.662701 11.307349 2.087384 12 C 2.438696 3.602768 3.364953 10.019657 3.476148 13 C 3.302529 4.417273 2.968431 10.002846 4.296657 14 C 4.614011 5.899767 2.476773 10.046219 5.732266 15 C 5.742558 6.936205 3.180545 10.374255 6.786777 16 C 4.724150 6.439222 1.300447 8.885832 5.993810 17 C 6.059995 8.063341 2.302773 7.749631 7.372350 18 C 5.255850 7.376200 1.381629 6.857404 6.558247 19 C 8.219168 10.361481 6.488548 1.157307 9.072074 20 C 5.629119 7.863245 2.467351 5.383865 6.848459 21 C 6.532339 8.778774 3.729631 4.825812 7.706483 22 C 7.247117 9.492259 4.874529 3.504984 8.312770 23 C 7.167424 9.375293 5.086741 2.591423 8.141014 24 C 6.351717 8.520870 4.254071 3.506080 7.329155 25 C 5.530092 7.726015 2.875807 4.827495 6.641920 26 C 4.028886 4.377159 4.428323 11.341589 4.662743 27 C 4.402970 4.488230 5.190647 11.520687 4.788677 28 C 5.485137 5.063765 6.536611 12.836567 5.635149 29 C 6.175036 5.519184 7.206665 13.918815 6.306763 30 C 5.915147 5.425254 6.682976 13.780648 6.211381 31 C 4.909173 4.872592 5.357291 12.556606 5.437314 32 H 2.098147 2.150839 6.352788 9.612404 1.081002 33 H 3.229708 2.145554 6.158282 12.254399 3.146472 34 H 3.240278 5.024758 1.926591 8.153863 4.379494 35 H 5.091817 6.134268 3.316790 10.937731 6.148447 36 H 6.934173 8.957871 3.345120 7.701205 8.231070 37 H 6.902376 9.100826 4.065615 5.629546 8.100403 38 H 8.074669 10.298576 5.830896 3.486539 9.107577 39 H 6.608282 8.666800 4.894239 3.488628 7.466001 40 H 5.124814 7.217306 2.531483 5.640640 6.215096 41 H 4.196933 4.556779 4.942400 10.723184 4.594493 42 H 7.120807 6.243619 8.279352 14.921379 7.130505 43 H 6.708262 6.092754 7.438246 14.686535 6.977188 44 H 3.264804 3.956936 4.075631 10.947742 4.120873 45 H 2.523656 4.182060 2.755758 9.192078 3.748615 46 H 5.638687 6.963329 3.005679 9.656921 6.667035 47 H 6.640036 7.924736 3.473668 10.551878 7.746004 48 H 6.091831 6.952057 4.187254 11.338806 6.995368 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799175 2.544833 1.563288 0.000000 15 C 5.896302 3.918948 2.562303 1.535141 0.000000 16 C 5.461470 2.976657 2.526553 1.506891 2.481695 17 C 7.237862 4.808657 4.825717 3.916772 4.665447 18 C 6.683508 4.390951 4.276059 3.673054 4.351101 19 C 10.353705 8.949603 8.925071 8.920536 9.277479 20 C 7.387517 5.362536 5.286350 4.937426 5.489206 21 C 8.365412 6.396226 6.523623 6.143413 6.775222 22 C 9.237256 7.470448 7.588007 7.340631 7.892507 23 C 9.237391 7.659338 7.622353 7.539141 7.942435 24 C 8.361271 6.822309 6.597969 6.600063 6.885421 25 C 7.393769 5.630836 5.346509 5.240358 5.574716 26 C 3.312228 2.515427 1.525466 2.537259 2.998424 27 C 3.733259 3.583273 2.536151 3.621072 3.663078 28 C 4.392400 4.718431 3.805987 4.763867 4.652932 29 C 4.696462 5.075807 4.348174 5.118545 5.093221 30 C 4.363299 4.385908 3.844228 4.417130 4.635799 31 C 3.673404 3.103697 2.557323 3.122600 3.616083 32 H 3.130963 4.462805 5.222109 6.635887 7.636984 33 H 1.080384 2.861606 3.594191 4.875565 5.920568 34 H 4.389697 2.661068 1.930694 2.485967 3.081561 35 H 4.913540 2.739269 2.163948 1.091797 2.153539 36 H 8.161082 5.769778 5.885216 4.952576 5.662025 37 H 8.607065 6.548272 6.812070 6.305751 7.047736 38 H 10.069907 8.328745 8.547238 8.269716 8.869814 39 H 8.610125 7.278767 6.939919 7.076444 7.228455 40 H 6.851979 5.148818 4.634630 4.618807 4.804004 41 H 4.024893 3.829155 2.732846 3.865106 3.816742 42 H 5.526593 6.122712 5.430972 6.168523 6.056240 43 H 5.006305 5.062274 4.689683 5.088594 5.346713 44 H 2.723274 1.089737 2.184722 2.814961 4.226707 45 H 3.298488 1.089316 2.176825 2.736659 4.182308 46 H 6.074395 4.221438 2.782930 2.168995 1.091234 47 H 6.848074 4.711422 3.512071 2.171571 1.091892 48 H 5.883462 4.244815 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737889 6.605858 5.700102 0.000000 20 C 3.598252 2.533253 1.473622 4.226559 0.000000 21 C 4.717780 3.027349 2.501027 3.716681 1.399021 22 C 5.973189 4.402402 3.771832 2.452056 2.418970 23 C 6.320252 5.196659 4.265994 1.434116 2.792443 24 C 5.542011 4.933580 3.763132 2.452427 2.418817 25 C 4.160551 3.753894 2.487071 3.717791 1.398217 26 C 3.869708 6.254551 5.763085 10.292225 6.769293 27 C 4.877802 7.244401 6.563978 10.535787 7.381049 28 C 6.127378 8.531599 7.912614 11.871852 8.758440 29 C 6.575977 8.989109 8.555118 12.914863 9.551436 30 C 5.869776 8.217965 7.963216 12.726319 9.094276 31 C 4.530915 6.860420 6.611952 11.482033 7.765369 32 H 6.779012 7.973452 7.071311 8.866836 7.150458 33 H 5.740640 7.649390 7.230130 11.270821 8.083583 34 H 2.445989 4.195755 3.181166 7.097607 3.785461 35 H 2.120253 4.266508 4.331818 9.798673 5.703144 36 H 3.489727 1.079266 2.204936 6.597070 2.932593 37 H 4.820593 2.742181 2.723910 4.581779 2.158160 38 H 6.859239 5.066598 4.644428 2.672500 3.401541 39 H 6.184050 5.870725 4.631898 2.673262 3.401413 40 H 3.783509 4.021966 2.686503 4.590663 2.147846 41 H 4.900492 7.147470 6.293478 9.781194 6.924269 42 H 7.639221 10.054427 9.630718 13.933062 10.621334 43 H 6.510207 8.773487 8.659130 13.614173 9.865128 44 H 3.389489 5.162174 5.012135 9.861763 6.124727 45 H 2.567888 3.954287 3.546390 8.108462 4.479381 46 H 2.769441 4.792763 4.198937 8.597108 5.102500 47 H 2.685320 4.465093 4.391727 9.445887 5.587017 48 H 3.436882 5.698982 5.407392 10.257739 6.537351 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033795 9.073305 9.029004 7.928237 6.721040 27 C 8.705582 9.613136 9.370695 8.156599 7.073566 28 C 10.085698 10.994676 10.729914 9.494965 8.434858 29 C 10.841110 11.849048 11.710617 10.531116 9.390498 30 C 10.317597 11.424343 11.447882 10.363298 9.135130 31 C 8.963816 10.093233 10.176052 9.142589 7.883877 32 H 7.917786 8.355845 8.079442 7.321927 6.826579 33 H 9.088066 10.045298 10.103769 9.211321 8.163219 34 H 5.109488 5.999522 5.842547 4.729534 3.542701 35 H 6.797259 8.065740 8.394291 7.543086 6.170711 36 H 2.929097 4.246163 5.260312 5.270971 4.275013 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153973 1.083767 2.145973 40 H 3.390538 3.867118 3.388396 2.140786 1.082823 41 H 8.267727 9.061039 8.686973 7.419998 6.437853 42 H 11.917895 12.915133 12.748391 11.548503 10.429286 43 H 11.041055 12.199891 12.307087 11.269257 10.008614 44 H 7.079182 8.231558 8.542446 7.773609 6.544763 45 H 5.410683 6.504527 6.799838 6.087428 4.905309 46 H 6.455639 7.444975 7.325099 6.171760 4.940354 47 H 6.781540 7.939895 8.095354 7.133487 5.819810 48 H 7.837396 8.942288 8.944845 7.837719 6.554671 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632445 5.621147 6.441425 7.202620 7.212402 33 H 3.159424 3.675135 4.079830 4.074783 3.605324 34 H 3.200655 3.616971 4.999445 5.880501 5.636458 35 H 2.761890 4.036646 4.988408 5.045187 4.093226 36 H 7.308971 8.319975 9.601901 10.029284 9.214242 37 H 8.332974 9.145137 10.510900 11.152311 10.504675 38 H 10.048705 10.634231 12.017484 12.841793 12.370615 39 H 8.152544 8.197079 9.483107 10.611925 10.585415 40 H 5.907056 6.143034 7.482387 8.487814 8.324891 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984996 4.916945 4.971733 4.037017 45 H 3.460847 4.488796 5.708105 6.128456 5.422334 46 H 3.319676 3.649359 4.728935 5.435007 5.218842 47 H 4.008399 4.724695 5.634907 5.958550 5.406874 48 H 2.672282 3.194717 3.928157 4.238154 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110151 4.160921 0.000000 34 H 4.435051 5.010001 4.969366 0.000000 35 H 2.826931 7.126646 4.785357 3.487395 0.000000 36 H 7.859436 8.783251 8.577403 5.236181 5.210873 37 H 9.129135 8.378902 9.263344 5.637413 6.806626 38 H 11.024151 9.108332 10.881058 7.021789 8.932121 39 H 9.440338 7.368965 9.486116 5.014688 8.081928 40 H 7.132069 6.466681 7.583261 2.759653 5.632358 41 H 3.363347 5.283860 4.234959 3.181688 4.520633 42 H 3.383818 7.982226 4.839165 6.933180 6.051490 43 H 2.132396 7.998776 4.107292 6.554534 4.561650 44 H 2.797577 5.158135 2.682906 3.643473 2.564179 45 H 4.097901 4.599053 3.786460 2.557930 3.027848 46 H 4.243014 7.410249 6.252576 2.657562 3.060027 47 H 4.430189 8.593115 6.840821 3.887178 2.515052 48 H 3.071198 7.888888 5.748339 3.758139 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708732 2.456376 0.000000 39 H 6.282488 4.951335 4.297472 0.000000 40 H 4.744102 4.291925 4.950757 2.470609 0.000000 41 H 8.223421 8.818572 10.104473 7.357815 5.461365 42 H 11.090583 12.234591 13.913045 11.588380 9.506387 43 H 9.720794 11.144239 13.114250 11.544287 9.240852 44 H 6.057861 7.089746 9.035829 8.288213 6.108005 45 H 4.862784 5.513453 7.320697 6.657369 4.598083 46 H 5.800455 6.886156 8.469153 6.398842 4.061295 47 H 5.352176 6.962507 8.868298 7.553037 5.162423 48 H 6.692181 8.111067 9.929704 8.105384 5.719487 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475607 5.970750 4.510906 0.000000 45 H 4.571648 7.186170 6.067951 1.770419 0.000000 46 H 3.490843 6.388980 6.052368 4.763455 4.409812 47 H 4.893692 6.871946 5.985335 4.911937 4.828106 48 H 3.557438 5.133447 4.547530 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724473 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4721882038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 -0.000017 0.000022 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000419 0.000000153 2 9 0.000000197 0.000000986 0.000000552 3 9 -0.000000098 0.000000531 0.000000032 4 8 -0.000000082 -0.000000039 -0.000000148 5 7 0.000000384 -0.000000048 0.000000320 6 7 0.000000602 -0.000000653 0.000000637 7 7 0.000000572 -0.000000435 0.000000603 8 7 -0.000000108 0.000000005 -0.000000480 9 7 -0.000000308 -0.000001961 -0.000000758 10 6 0.000000707 -0.000000337 0.000000153 11 6 0.000000737 0.000000084 0.000000453 12 6 0.000000390 0.000000255 0.000000269 13 6 -0.000000053 -0.000000008 0.000000307 14 6 -0.000000079 0.000000491 -0.000000050 15 6 -0.000000635 0.000000736 -0.000000181 16 6 0.000000114 0.000000326 0.000000099 17 6 -0.000000143 0.000000137 -0.000000045 18 6 -0.000000358 -0.000000138 0.000000092 19 6 -0.000001042 -0.000001140 -0.000001368 20 6 -0.000000242 -0.000000496 -0.000000475 21 6 -0.000000147 -0.000000641 -0.000000074 22 6 -0.000000074 -0.000001102 -0.000000540 23 6 -0.000000077 -0.000001358 -0.000000453 24 6 -0.000000461 -0.000001068 -0.000000357 25 6 -0.000000246 -0.000000759 -0.000000576 26 6 0.000000175 0.000000542 0.000000149 27 6 -0.000000047 0.000000430 0.000000139 28 6 -0.000000154 0.000000742 0.000000060 29 6 0.000000123 0.000000881 0.000000424 30 6 0.000000186 0.000000972 0.000000566 31 6 0.000000357 0.000000774 0.000000084 32 1 0.000000681 -0.000000903 0.000000403 33 1 0.000000805 0.000000219 0.000000775 34 1 -0.000000143 0.000000012 -0.000000181 35 1 0.000000131 0.000000789 0.000000294 36 1 -0.000000134 0.000000036 -0.000000053 37 1 -0.000000059 -0.000000529 -0.000000226 38 1 -0.000000204 -0.000001103 -0.000000536 39 1 -0.000000603 -0.000001145 -0.000000824 40 1 -0.000000412 -0.000000549 -0.000000541 41 1 -0.000000144 0.000000230 -0.000000030 42 1 0.000000108 0.000001070 0.000000400 43 1 0.000000294 0.000001221 0.000000631 44 1 0.000000509 0.000000353 0.000000573 45 1 0.000000318 -0.000000034 0.000000292 46 1 -0.000000412 0.000000487 -0.000000264 47 1 -0.000000428 0.000000868 -0.000000185 48 1 -0.000000390 0.000000846 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000545 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 0.000000117 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 77 DE= 7.64D-11 DEPred=-4.05D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00283 0.00331 0.00396 0.00535 Eigenvalues --- 0.00863 0.00992 0.01226 0.01533 0.01653 Eigenvalues --- 0.01821 0.01936 0.02027 0.02115 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02243 0.02261 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02325 0.02346 0.02443 Eigenvalues --- 0.02510 0.02623 0.03085 0.03295 0.04400 Eigenvalues --- 0.04774 0.04992 0.05191 0.05427 0.05531 Eigenvalues --- 0.05612 0.05949 0.06706 0.06871 0.07195 Eigenvalues --- 0.07343 0.08516 0.08620 0.09552 0.12658 Eigenvalues --- 0.15214 0.15569 0.15787 0.15852 0.15991 Eigenvalues --- 0.15996 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16032 0.16045 0.16259 0.17309 0.17753 Eigenvalues --- 0.19025 0.19323 0.20899 0.22028 0.22158 Eigenvalues --- 0.22481 0.22866 0.23150 0.23411 0.23675 Eigenvalues --- 0.23873 0.24155 0.24561 0.24943 0.24998 Eigenvalues --- 0.25025 0.25249 0.25782 0.26012 0.26896 Eigenvalues --- 0.27852 0.29239 0.29595 0.30220 0.30711 Eigenvalues --- 0.32729 0.33449 0.34045 0.34556 0.34678 Eigenvalues --- 0.34729 0.34875 0.34982 0.35085 0.35516 Eigenvalues --- 0.35536 0.35578 0.35600 0.35609 0.35682 Eigenvalues --- 0.35849 0.35978 0.36066 0.36313 0.36553 Eigenvalues --- 0.38681 0.40498 0.41020 0.42726 0.42999 Eigenvalues --- 0.43423 0.43767 0.45993 0.46089 0.46421 Eigenvalues --- 0.47117 0.47279 0.47621 0.47792 0.48052 Eigenvalues --- 0.48411 0.48900 0.50000 0.51591 0.52328 Eigenvalues --- 0.52843 0.53025 0.54046 0.55816 0.59959 Eigenvalues --- 0.64334 0.67001 1.30671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.57983115D-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: 0.50312 0.49688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 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0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.339356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977381 7.926553 6.672182 2 9 0 -1.993566 10.817268 2.821848 3 9 0 2.363513 9.382162 -0.058480 4 8 0 1.085023 8.419775 4.465487 5 7 0 1.126415 11.195067 5.090716 6 7 0 2.138401 10.916500 5.943541 7 7 0 2.709346 12.614104 4.570782 8 7 0 -0.491443 7.381736 6.489789 9 7 0 3.767701 4.254693 11.992294 10 6 0 3.059592 11.790657 5.592804 11 6 0 1.488283 12.206417 4.283109 12 6 0 -0.102273 10.427901 5.114152 13 6 0 -0.055354 9.191504 4.177611 14 6 0 -1.350367 8.337807 4.372578 15 6 0 -1.366124 7.115857 3.443466 16 6 0 -1.476991 7.878971 5.802318 17 6 0 -2.193322 7.229854 8.033585 18 6 0 -0.873921 7.013854 7.765434 19 6 0 2.984744 4.723111 11.280309 20 6 0 0.121509 6.431387 8.682720 21 6 0 -0.114436 6.372576 10.060447 22 6 0 0.817921 5.811127 10.914693 23 6 0 2.013828 5.303052 10.398448 24 6 0 2.264786 5.363793 9.025186 25 6 0 1.323266 5.924413 8.178966 26 6 0 0.067492 9.650292 2.727966 27 6 0 1.176722 9.297953 1.963403 28 6 0 1.279837 9.738280 0.655702 29 6 0 0.315421 10.527912 0.056548 30 6 0 -0.796428 10.886780 0.807901 31 6 0 -0.896778 10.445730 2.113918 32 1 0 4.015601 11.841405 6.094838 33 1 0 0.838766 12.610021 3.519918 34 1 0 0.919194 7.979462 5.321636 35 1 0 -2.207800 8.972065 4.139028 36 1 0 -2.743543 7.004362 8.934267 37 1 0 -1.027686 6.783436 10.475222 38 1 0 0.628446 5.771567 11.980921 39 1 0 3.192481 4.970022 8.626593 40 1 0 1.512555 5.966384 7.113642 41 1 0 1.953099 8.681968 2.395777 42 1 0 0.435080 10.851236 -0.970226 43 1 0 -1.586101 11.502944 0.395127 44 1 0 -0.929081 11.081865 4.838025 45 1 0 -0.242554 10.104475 6.144844 46 1 0 -0.482491 6.499395 3.616554 47 1 0 -2.255763 6.510081 3.627326 48 1 0 -1.374980 7.425234 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914183 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649290 4.234056 4.798646 0.000000 5 N 5.479541 3.876180 5.597433 2.845149 0.000000 6 N 5.970087 5.179572 6.199123 3.086727 1.352415 7 N 7.663411 5.329612 5.656422 4.499100 2.188530 8 N 2.551466 5.245287 7.418376 2.767773 4.372227 9 N 9.342498 12.663201 13.171326 9.010965 10.137898 10 C 7.248545 5.844664 6.182426 4.066032 2.084225 11 C 6.630767 4.023468 5.252793 3.812419 1.343877 12 C 4.117092 2.997207 5.824928 2.421364 1.448713 13 C 4.044901 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994361 5.875190 2.438540 3.848910 15 C 3.698376 3.805329 5.595529 2.958522 5.056297 16 C 1.734964 4.217065 7.166450 2.939983 4.275581 17 C 1.718592 6.330217 9.533032 4.989467 5.950131 18 C 2.540229 6.337082 8.792241 4.087020 5.351449 19 C 8.188028 11.552829 12.274396 7.982234 9.146074 20 C 3.985085 7.619666 9.494326 4.760998 6.050205 21 C 4.700174 8.699639 10.843916 6.077277 7.035223 22 C 6.072746 9.922703 11.642666 6.961943 7.937298 23 C 6.758697 10.191695 11.229815 6.765846 7.979685 24 C 6.291636 9.292758 9.933278 5.614421 7.125988 25 C 4.977402 7.977475 8.994090 4.480348 6.111942 26 C 5.272511 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834298 3.614143 2.349607 4.947249 5.142533 30 C 6.921654 2.343918 3.605512 4.796239 4.704770 31 C 5.608292 1.357258 4.059555 3.682649 3.676430 32 H 8.034998 6.918916 6.829392 4.790681 3.126245 33 H 6.814296 3.423941 5.054588 4.302663 2.133598 34 H 4.124327 4.773494 5.744499 0.976916 3.230539 35 H 2.846440 2.277199 6.219659 3.354741 4.118791 36 H 2.454006 7.243092 10.611571 6.052380 6.878333 37 H 4.423928 8.705105 11.367167 6.577086 7.286670 38 H 6.769687 10.780661 12.688342 7.981429 8.782782 39 H 7.115336 9.735524 9.776741 5.801463 7.451325 40 H 4.919012 7.365016 7.989431 3.635194 5.619650 41 H 6.570231 4.507461 2.584973 2.259646 3.776476 42 H 8.865950 4.503254 2.590041 5.990109 6.109924 43 H 7.357150 2.554438 4.505876 5.762696 5.431490 44 H 4.185171 2.295236 6.140515 3.358887 2.074061 45 H 3.535634 3.823142 6.767167 2.724136 2.043197 46 H 4.195011 4.643159 5.469548 2.620238 5.177940 47 H 3.434862 4.389692 6.570519 3.938312 5.960682 48 H 4.593017 3.474047 4.882161 3.364399 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439485 6.426920 0.000000 9 N 9.144490 11.228477 7.628648 0.000000 10 C 1.317482 1.358406 5.731755 9.911894 0.000000 11 C 2.200812 1.319075 5.662711 11.307396 2.087384 12 C 2.438696 3.602768 3.364959 10.019682 3.476148 13 C 3.302527 4.417277 2.968434 10.002856 4.296657 14 C 4.614011 5.899769 2.476773 10.046219 5.732266 15 C 5.742557 6.936210 3.180541 10.374241 6.786779 16 C 4.724150 6.439222 1.300447 8.885830 5.993811 17 C 6.059990 8.063331 2.302774 7.749629 7.372344 18 C 5.255857 7.376205 1.381629 6.857402 6.558254 19 C 8.219212 10.361533 6.488547 1.157307 9.072129 20 C 5.629138 7.863264 2.467351 5.383864 6.848481 21 C 6.532338 8.778772 3.729630 4.825811 7.706484 22 C 7.247128 9.492270 4.874528 3.504984 8.312784 23 C 7.167462 9.375335 5.086740 2.591423 8.141060 24 C 6.351777 8.520936 4.254073 3.506079 7.329226 25 C 5.530145 7.726071 2.875809 4.827494 6.641979 26 C 4.028880 4.377161 4.428325 11.341596 4.662738 27 C 4.402956 4.488231 5.190649 11.520690 4.788667 28 C 5.485123 5.063764 6.536612 12.836569 5.635136 29 C 6.175026 5.519183 7.206666 13.918820 6.306753 30 C 5.915142 5.425252 6.682978 13.780656 6.211375 31 C 4.909170 4.872591 5.357294 12.556616 5.437310 32 H 2.098146 2.150840 6.352801 9.612474 1.081002 33 H 3.229708 2.145554 6.158292 12.254441 3.146472 34 H 3.240282 5.024771 1.926592 8.153869 4.379503 35 H 5.091814 6.134263 3.316791 10.937733 6.148443 36 H 6.934165 8.957857 3.345121 7.701201 8.231061 37 H 6.902352 9.100798 4.065612 5.629546 8.100378 38 H 8.074668 10.298573 5.830894 3.486539 9.107577 39 H 6.608362 8.666891 4.894241 3.488627 7.466097 40 H 5.124887 7.217383 2.531487 5.640639 6.215178 41 H 4.196916 4.556780 4.942401 10.723185 4.594482 42 H 7.120796 6.243617 8.279353 14.921383 7.130494 43 H 6.708259 6.092752 7.438248 14.686545 6.977184 44 H 3.264806 3.956934 4.075635 10.947767 4.120873 45 H 2.523660 4.182059 2.755765 9.192104 3.748617 46 H 5.638684 6.963334 3.005675 9.656906 6.667036 47 H 6.640035 7.924740 3.473658 10.551852 7.746005 48 H 6.091832 6.952065 4.187252 11.338796 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237850 4.808647 4.825714 3.916772 4.665452 18 C 6.683510 4.390951 4.276060 3.673054 4.351101 19 C 10.353747 8.949625 8.925079 8.920535 9.277467 20 C 7.387531 5.362544 5.286353 4.937426 5.489201 21 C 8.365408 6.396221 6.523619 6.143412 6.775221 22 C 9.237263 7.470451 7.588006 7.340630 7.892503 23 C 9.237425 7.659357 7.622361 7.539141 7.942425 24 C 8.361325 6.822342 6.597985 6.600064 6.885407 25 C 7.393816 5.630866 5.346524 5.240360 5.574703 26 C 3.312233 2.515428 1.525467 2.537261 2.998425 27 C 3.733265 3.583271 2.536151 3.621075 3.663085 28 C 4.392406 4.718429 3.805988 4.763871 4.652938 29 C 4.696467 5.075808 4.348174 5.118547 5.093223 30 C 4.363303 4.385911 3.844229 4.417130 4.635797 31 C 3.673407 3.103700 2.557324 3.122600 3.616080 32 H 3.130963 4.462805 5.222108 6.635887 7.636985 33 H 1.080384 2.861606 3.594200 4.875567 5.920576 34 H 4.389709 2.661070 1.930695 2.485967 3.081560 35 H 4.913535 2.739264 2.163947 1.091797 2.153539 36 H 8.161066 5.769766 5.885212 4.952577 5.662032 37 H 8.607038 6.548251 6.812057 6.305748 7.047740 38 H 10.069902 8.328740 8.547233 8.269714 8.869812 39 H 8.610201 7.278811 6.939941 7.076446 7.228436 40 H 6.852045 5.148860 4.634654 4.618810 4.803986 41 H 4.024899 3.829151 2.732846 3.865111 3.816752 42 H 5.526597 6.122713 5.430972 6.168525 6.056242 43 H 5.006307 5.062278 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182306 46 H 6.074400 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226557 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753891 2.487071 3.717790 1.398217 26 C 3.869709 6.254550 5.763085 10.292232 6.769295 27 C 4.877804 7.244401 6.563979 10.535789 7.381050 28 C 6.127380 8.531600 7.912614 11.871853 8.758440 29 C 6.575979 8.989110 8.555119 12.914867 9.551437 30 C 5.869777 8.217964 7.963217 12.726327 9.094279 31 C 4.530915 6.860419 6.611954 11.482042 7.765373 32 H 6.779013 7.973448 7.071320 8.866899 7.150481 33 H 5.740637 7.649376 7.230131 11.270858 8.083595 34 H 2.445988 4.195752 3.181165 7.097612 3.785462 35 H 2.120252 4.266507 4.331818 9.798674 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820592 2.742186 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184050 5.870722 4.631897 2.673262 3.401413 40 H 3.783510 4.021962 2.686503 4.590662 2.147846 41 H 4.900494 7.147470 6.293478 9.781193 6.924268 42 H 7.639223 10.054428 9.630719 13.933065 10.621335 43 H 6.510207 8.773486 8.659131 13.614181 9.865131 44 H 3.389483 5.162160 5.012133 9.861784 6.124733 45 H 2.567884 3.954275 3.546389 8.108485 4.479390 46 H 2.769444 4.792773 4.198939 8.597094 5.102497 47 H 2.685319 4.465097 4.391721 9.445862 5.587005 48 H 3.436883 5.698986 5.407392 10.257730 6.537348 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033791 9.073303 9.029009 7.928250 6.721052 27 C 8.705575 9.613131 9.370697 8.156609 7.073576 28 C 10.085692 10.994671 10.729915 9.494973 8.434866 29 C 10.841106 11.849045 11.710621 10.531126 9.390507 30 C 10.317594 11.424343 11.447888 10.363310 9.135140 31 C 8.963814 10.093234 10.176060 9.142603 7.883889 32 H 7.917787 8.355862 8.079494 7.322005 6.826644 33 H 9.088060 10.045302 10.103799 9.211370 8.163261 34 H 5.109482 5.999518 5.842552 4.729548 3.542716 35 H 6.797258 8.065739 8.394292 7.543089 6.170713 36 H 2.929102 4.246166 5.260310 5.270967 4.275009 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153973 1.083766 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267718 9.061031 8.686973 7.420007 6.437863 42 H 11.917890 12.915129 12.748393 11.548511 10.429294 43 H 11.041054 12.199892 12.307095 11.269269 10.008625 44 H 7.079176 8.231560 8.542464 7.773638 6.544789 45 H 5.410678 6.504530 6.799859 6.087462 4.905341 46 H 6.455641 7.444972 7.325089 6.171743 4.940340 47 H 6.781536 7.939886 8.095333 7.133459 5.819783 48 H 7.837396 8.942286 8.944837 7.837709 6.554662 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621133 6.441408 7.202606 7.212394 33 H 3.159438 3.675153 4.079850 4.074801 3.605337 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093228 36 H 7.308969 8.319975 9.601902 10.029284 9.214241 37 H 8.332962 9.145124 10.510887 11.152300 10.504666 38 H 10.048699 10.634222 12.017475 12.841786 12.370612 39 H 8.152563 8.197095 9.483121 10.611940 10.585431 40 H 5.907076 6.143053 7.482403 8.487829 8.324907 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319672 3.649359 4.728934 5.435002 5.218835 47 H 4.008402 4.724703 5.634916 5.958557 5.406876 48 H 2.672287 3.194731 3.928169 4.238159 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475113 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010008 4.969380 0.000000 35 H 2.826931 7.126642 4.785352 3.487394 0.000000 36 H 7.859434 8.783244 8.577385 5.236178 5.210872 37 H 9.129126 8.378877 9.263315 5.637400 6.806623 38 H 11.024148 9.108333 10.881051 7.021781 8.932120 39 H 9.440357 7.369072 9.486184 5.014709 8.081932 40 H 7.132087 6.466767 7.583321 2.759683 5.632361 41 H 3.363346 5.283844 4.234977 3.181686 4.520638 42 H 3.383818 7.982211 4.839182 6.933179 6.051494 43 H 2.132395 7.998770 4.107300 6.554534 4.561650 44 H 2.797583 5.158135 2.682900 3.643474 2.564172 45 H 4.097905 4.599056 3.786456 2.557931 3.027844 46 H 4.243007 7.410249 6.252584 2.657559 3.060027 47 H 4.430189 8.593116 6.840827 3.887174 2.515055 48 H 3.071195 7.888891 5.748351 3.758142 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282482 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818557 10.104461 7.357831 5.461385 42 H 11.090584 12.234581 13.913038 11.588394 9.506401 43 H 9.720793 11.144232 13.114249 11.544303 9.240866 44 H 6.057846 7.089725 9.035824 8.288253 6.108041 45 H 4.862769 5.513430 7.320692 6.657414 4.598128 46 H 5.800466 6.886163 8.469152 6.398819 4.061273 47 H 5.352183 6.962512 8.868292 7.553000 5.162386 48 H 6.692186 8.111070 9.929702 8.105370 5.719474 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490848 6.388975 6.052359 4.763450 4.409809 47 H 4.893703 6.871953 5.985335 4.911933 4.828102 48 H 3.557456 5.133451 4.547524 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715506543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 0.000009 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2953 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1283 221. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000462 0.000000072 2 9 0.000000330 0.000000896 0.000000505 3 9 -0.000000148 0.000000543 0.000000035 4 8 -0.000000067 0.000000051 -0.000000056 5 7 0.000000495 -0.000000202 0.000000491 6 7 0.000000497 -0.000000385 0.000000230 7 7 0.000000900 -0.000000373 0.000000616 8 7 -0.000000165 -0.000000018 -0.000000176 9 7 -0.000000517 -0.000001795 -0.000000957 10 6 0.000000637 -0.000000516 0.000000408 11 6 0.000000674 -0.000000043 0.000000561 12 6 0.000000402 0.000000174 0.000000369 13 6 0.000000065 0.000000316 0.000000094 14 6 -0.000000118 0.000000502 0.000000096 15 6 -0.000000398 0.000000697 -0.000000133 16 6 -0.000000193 0.000000320 -0.000000008 17 6 -0.000000151 0.000000093 -0.000000072 18 6 -0.000000159 -0.000000165 -0.000000190 19 6 -0.000000337 -0.000001583 -0.000000706 20 6 -0.000000229 -0.000000513 -0.000000294 21 6 -0.000000185 -0.000000666 -0.000000350 22 6 -0.000000303 -0.000000974 -0.000000490 23 6 -0.000000354 -0.000001194 -0.000000653 24 6 -0.000000438 -0.000001013 -0.000000715 25 6 -0.000000377 -0.000000673 -0.000000526 26 6 0.000000077 0.000000520 0.000000172 27 6 -0.000000062 0.000000433 0.000000096 28 6 0.000000012 0.000000594 0.000000177 29 6 0.000000093 0.000000936 0.000000316 30 6 0.000000187 0.000001025 0.000000476 31 6 0.000000166 0.000000821 0.000000464 32 1 0.000000687 -0.000000849 0.000000342 33 1 0.000000679 0.000000244 0.000000612 34 1 -0.000000125 -0.000000116 -0.000000099 35 1 0.000000014 0.000000742 0.000000211 36 1 -0.000000090 0.000000034 -0.000000085 37 1 -0.000000046 -0.000000578 -0.000000225 38 1 -0.000000179 -0.000001172 -0.000000467 39 1 -0.000000530 -0.000001125 -0.000000773 40 1 -0.000000429 -0.000000521 -0.000000503 41 1 -0.000000147 0.000000199 -0.000000073 42 1 0.000000101 0.000001079 0.000000379 43 1 0.000000308 0.000001256 0.000000611 44 1 0.000000466 0.000000363 0.000000496 45 1 0.000000365 -0.000000003 0.000000306 46 1 -0.000000517 0.000000475 -0.000000301 47 1 -0.000000506 0.000000834 -0.000000199 48 1 -0.000000397 0.000000868 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000027 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 78 DE= -5.18D-11 DEPred=-4.34D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00265 0.00383 0.00439 0.00500 Eigenvalues --- 0.00864 0.00988 0.01203 0.01521 0.01648 Eigenvalues --- 0.01821 0.01935 0.02025 0.02114 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02225 0.02232 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02328 0.02345 0.02448 Eigenvalues --- 0.02510 0.02634 0.03084 0.03293 0.04385 Eigenvalues --- 0.04774 0.04944 0.05195 0.05400 0.05531 Eigenvalues --- 0.05612 0.05963 0.06703 0.06865 0.07253 Eigenvalues --- 0.07344 0.08518 0.08617 0.09543 0.12577 Eigenvalues --- 0.15181 0.15511 0.15779 0.15867 0.15988 Eigenvalues --- 0.15993 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16030 0.16043 0.16269 0.17326 0.17707 Eigenvalues --- 0.18967 0.19287 0.20978 0.22021 0.22068 Eigenvalues --- 0.22408 0.22854 0.23126 0.23379 0.23653 Eigenvalues --- 0.23820 0.24142 0.24556 0.24902 0.24999 Eigenvalues --- 0.25023 0.25244 0.25784 0.26018 0.26770 Eigenvalues --- 0.27664 0.29226 0.29596 0.30220 0.30522 Eigenvalues --- 0.32713 0.33470 0.34020 0.34535 0.34682 Eigenvalues --- 0.34732 0.34820 0.34962 0.35092 0.35516 Eigenvalues --- 0.35534 0.35577 0.35599 0.35609 0.35674 Eigenvalues --- 0.35851 0.35961 0.36058 0.36305 0.36562 Eigenvalues --- 0.38614 0.40441 0.40880 0.42717 0.42991 Eigenvalues --- 0.43242 0.43673 0.45987 0.46064 0.46355 Eigenvalues --- 0.47092 0.47267 0.47566 0.47764 0.47974 Eigenvalues --- 0.48413 0.48830 0.49869 0.51513 0.52317 Eigenvalues --- 0.52827 0.53003 0.54037 0.55753 0.59896 Eigenvalues --- 0.64217 0.66997 1.30529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.40872197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48608484D-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 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 0.00000 0.00000 0.00001 0.00001 1.26336 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84484 D7 -2.94323 -0.00000 0.00000 0.00001 0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000016 0.000004 NO Predicted change in Energy=-4.918809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977376 7.926568 6.672188 2 9 0 -1.993572 10.817257 2.821839 3 9 0 2.363522 9.382168 -0.058473 4 8 0 1.085025 8.419785 4.465493 5 7 0 1.126406 11.195075 5.090717 6 7 0 2.138385 10.916517 5.943554 7 7 0 2.709340 12.614109 4.570786 8 7 0 -0.491442 7.381735 6.489788 9 7 0 3.767697 4.254668 11.992283 10 6 0 3.059577 11.790672 5.592819 11 6 0 1.488281 12.206418 4.283105 12 6 0 -0.102281 10.427907 5.114148 13 6 0 -0.055355 9.191508 4.177612 14 6 0 -1.350365 8.337806 4.372578 15 6 0 -1.366115 7.115854 3.443470 16 6 0 -1.476989 7.878974 5.802319 17 6 0 -2.193316 7.229868 8.033591 18 6 0 -0.873918 7.013860 7.765436 19 6 0 2.984742 4.723092 11.280300 20 6 0 0.121512 6.431388 8.682720 21 6 0 -0.114423 6.372595 10.060449 22 6 0 0.817933 5.811139 10.914693 23 6 0 2.013828 5.303039 10.398442 24 6 0 2.264775 5.363763 9.025177 25 6 0 1.323256 5.924389 8.178960 26 6 0 0.067492 9.650292 2.727965 27 6 0 1.176726 9.297957 1.963406 28 6 0 1.279842 9.738282 0.655705 29 6 0 0.315423 10.527907 0.056546 30 6 0 -0.796429 10.886771 0.807895 31 6 0 -0.896780 10.445724 2.113913 32 1 0 4.015582 11.841425 6.094861 33 1 0 0.838770 12.610016 3.519904 34 1 0 0.919194 7.979470 5.321640 35 1 0 -2.207800 8.972060 4.139025 36 1 0 -2.743535 7.004382 8.934275 37 1 0 -1.027663 6.783473 10.475228 38 1 0 0.628467 5.771592 11.980922 39 1 0 3.192460 4.969973 8.626580 40 1 0 1.512537 5.966347 7.113634 41 1 0 1.953106 8.681978 2.395784 42 1 0 0.435084 10.851229 -0.970228 43 1 0 -1.586105 11.502929 0.395117 44 1 0 -0.929089 11.081869 4.838016 45 1 0 -0.242567 10.104484 6.144841 46 1 0 -0.482479 6.499396 3.616561 47 1 0 -2.255751 6.510074 3.627330 48 1 0 -1.374970 7.425227 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914178 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479527 3.876186 5.597432 2.845145 0.000000 6 N 5.970068 5.179578 6.199133 3.086729 1.352415 7 N 7.663398 5.329623 5.656418 4.499093 2.188530 8 N 2.551466 5.245289 7.418375 2.767773 4.372230 9 N 9.342498 12.663209 13.171321 9.010966 10.137914 10 C 7.248527 5.844672 6.182434 4.066030 2.084225 11 C 6.630756 4.023477 5.252784 3.812410 1.343877 12 C 4.117081 2.997208 5.824927 2.421364 1.448713 13 C 4.044897 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438540 3.848910 15 C 3.698384 3.805327 5.595532 2.958522 5.056296 16 C 1.734964 4.217064 7.166450 2.939983 4.275579 17 C 1.718592 6.330215 9.533031 4.989464 5.950120 18 C 2.540229 6.337082 8.792239 4.087018 5.351447 19 C 8.188028 11.552836 12.274392 7.982234 9.146088 20 C 3.985085 7.619669 9.494323 4.760996 6.050208 21 C 4.700175 8.699638 10.843908 6.077269 7.035212 22 C 6.072747 9.922704 11.642657 6.961936 7.937293 23 C 6.758697 10.191701 11.229811 6.765846 7.979696 24 C 6.291635 9.292767 9.933279 5.614428 7.126013 25 C 4.977400 7.977484 8.994092 4.480356 6.111966 26 C 5.272508 2.370360 3.620481 2.359771 3.015004 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670666 29 C 7.834297 3.614143 2.349607 4.947249 5.142537 30 C 6.921652 2.343918 3.605512 4.796239 4.704775 31 C 5.608288 1.357258 4.059555 3.682649 3.676435 32 H 8.034978 6.918925 6.829404 4.790681 3.126245 33 H 6.814290 3.423951 5.054568 4.302651 2.133599 34 H 4.124323 4.773494 5.744499 0.976916 3.230539 35 H 2.846439 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243089 10.611570 6.052376 6.878321 37 H 4.423930 8.705099 11.367155 6.577072 7.286645 38 H 6.769688 10.780660 12.688330 7.981419 8.782770 39 H 7.115334 9.735537 9.776746 5.801477 7.451363 40 H 4.919009 7.365027 7.989439 3.635214 5.619687 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865949 4.503254 2.590041 5.990109 6.109928 43 H 7.357147 2.554438 4.505876 5.762696 5.431496 44 H 4.185163 2.295237 6.140511 3.358886 2.074062 45 H 3.535618 3.823141 6.767167 2.724137 2.043197 46 H 4.195019 4.643157 5.469550 2.620238 5.177939 47 H 3.434874 4.389690 6.570522 3.938312 5.960682 48 H 4.593024 3.474044 4.882164 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439486 6.426921 0.000000 9 N 9.144507 11.228490 7.628648 0.000000 10 C 1.317482 1.358406 5.731755 9.911909 0.000000 11 C 2.200812 1.319075 5.662713 11.307410 2.087384 12 C 2.438696 3.602768 3.364966 10.019698 3.476148 13 C 3.302530 4.417276 2.968435 10.002860 4.296658 14 C 4.614010 5.899768 2.476772 10.046217 5.732266 15 C 5.742558 6.936208 3.180535 10.374229 6.786780 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059972 8.063319 2.302774 7.749629 7.372326 18 C 5.255849 7.376200 1.381629 6.857402 6.558246 19 C 8.219227 10.361543 6.488547 1.157307 9.072141 20 C 5.629137 7.863262 2.467351 5.383864 6.848478 21 C 6.532319 8.778755 3.729628 4.825811 7.706462 22 C 7.247116 9.492259 4.874527 3.504984 8.312769 23 C 7.167473 9.375343 5.086740 2.591423 8.141068 24 C 6.351807 8.520960 4.254073 3.506079 7.329254 25 C 5.530173 7.726092 2.875810 4.827494 6.642004 26 C 4.028887 4.377163 4.428326 11.341599 4.662744 27 C 4.402965 4.488228 5.190648 11.520689 4.788673 28 C 5.485133 5.063764 6.536612 12.836567 5.635145 29 C 6.175036 5.519188 7.206666 13.918820 6.306764 30 C 5.915151 5.425261 6.682978 13.780659 6.211386 31 C 4.909177 4.872599 5.357295 12.556621 5.437319 32 H 2.098146 2.150840 6.352800 9.612488 1.081002 33 H 3.229708 2.145554 6.158294 12.254455 3.146472 34 H 3.240285 5.024767 1.926591 8.153870 4.379502 35 H 5.091813 6.134265 3.316792 10.937734 6.148444 36 H 6.934144 8.957842 3.345121 7.701200 8.231040 37 H 6.902316 9.100766 4.065609 5.629546 8.100339 38 H 8.074646 10.298553 5.830893 3.486539 9.107551 39 H 6.608410 8.666930 4.894242 3.488627 7.466144 40 H 5.124934 7.217420 2.531489 5.640639 6.215221 41 H 4.196923 4.556772 4.942400 10.723181 4.594485 42 H 7.120807 6.243623 8.279353 14.921382 7.130506 43 H 6.708267 6.092764 7.438249 14.686550 6.977196 44 H 3.264805 3.956935 4.075644 10.947786 4.120873 45 H 2.523657 4.182059 2.755774 9.192125 3.748615 46 H 5.638686 6.963330 3.005667 9.656890 6.667035 47 H 6.640035 7.924739 3.473651 10.551836 7.746004 48 H 6.091836 6.952066 4.187247 11.338783 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976653 2.526552 1.506891 2.481696 17 C 7.237842 4.808641 4.825711 3.916773 4.665456 18 C 6.683508 4.390953 4.276059 3.673053 4.351098 19 C 10.353759 8.949640 8.925083 8.920534 9.277455 20 C 7.387533 5.362551 5.286354 4.937425 5.489195 21 C 8.365397 6.396217 6.523614 6.143410 6.775218 22 C 9.237258 7.470452 7.588003 7.340628 7.892497 23 C 9.237434 7.659370 7.622364 7.539140 7.942414 24 C 8.361347 6.822365 6.597994 6.600064 6.885393 25 C 7.393836 5.630888 5.346533 5.240359 5.574690 26 C 3.312232 2.515428 1.525467 2.537261 2.998425 27 C 3.733258 3.583270 2.536151 3.621076 3.663087 28 C 4.392400 4.718429 3.805988 4.763872 4.652940 29 C 4.696466 5.075807 4.348174 5.118547 5.093224 30 C 4.363307 4.385911 3.844229 4.417130 4.635797 31 C 3.673412 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594195 4.875566 5.920572 34 H 4.389705 2.661073 1.930695 2.485965 3.081557 35 H 4.913538 2.739264 2.163947 1.091797 2.153539 36 H 8.161056 5.769759 5.885209 4.952577 5.662036 37 H 8.607014 6.548237 6.812047 6.305745 7.047741 38 H 10.069889 8.328736 8.547227 8.269711 8.869808 39 H 8.610235 7.278842 6.939955 7.076446 7.228419 40 H 6.852078 5.148893 4.634671 4.618810 4.803968 41 H 4.024888 3.829150 2.732846 3.865112 3.816755 42 H 5.526597 6.122712 5.430972 6.168526 6.056243 43 H 5.006315 5.062278 4.689683 5.088593 5.346707 44 H 2.723273 1.089737 2.184722 2.814958 4.226704 45 H 3.298488 1.089316 2.176824 2.736656 4.182305 46 H 6.074395 4.221435 2.782926 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434115 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160551 3.753890 2.487071 3.717790 1.398217 26 C 3.869709 6.254548 5.763085 10.292234 6.769296 27 C 4.877804 7.244400 6.563977 10.535788 7.381048 28 C 6.127380 8.531599 7.912613 11.871851 8.758439 29 C 6.575979 8.989109 8.555118 12.914867 9.551436 30 C 5.869777 8.217963 7.963217 12.726329 9.094279 31 C 4.530915 6.860417 6.611953 11.482046 7.765374 32 H 6.779007 7.973427 7.071310 8.866910 7.150476 33 H 5.740637 7.649373 7.230132 11.270870 8.083599 34 H 2.445986 4.195748 3.181162 7.097613 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820590 2.742190 2.723910 4.581779 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781190 6.924265 42 H 7.639223 10.054427 9.630718 13.933064 10.621334 43 H 6.510207 8.773485 8.659131 13.614185 9.865132 44 H 3.389486 5.162158 5.012138 9.861802 6.124744 45 H 2.567881 3.954266 3.546392 8.108505 4.479400 46 H 2.769444 4.792777 4.198936 8.597079 5.102489 47 H 2.685319 4.465103 4.391718 9.445847 5.586997 48 H 3.436883 5.698989 5.407390 10.257718 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033786 9.073299 9.029011 7.928257 6.721059 27 C 8.705568 9.613125 9.370696 8.156614 7.073580 28 C 10.085685 10.994664 10.729913 9.494976 8.434870 29 C 10.841100 11.849040 11.710620 10.531130 9.390511 30 C 10.317590 11.424341 11.447890 10.363316 9.135146 31 C 8.963810 10.093232 10.176063 9.142610 7.883896 32 H 7.917761 8.355842 8.079500 7.322035 6.826668 33 H 9.088054 10.045300 10.103808 9.211390 8.163279 34 H 5.109474 5.999512 5.842553 4.729556 3.542725 35 H 6.797258 8.065740 8.394293 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267709 9.061023 8.686970 7.420010 6.437867 42 H 11.917884 12.915124 12.748392 11.548514 10.429297 43 H 11.041051 12.199891 12.307098 11.269275 10.008631 44 H 7.079177 8.231566 8.542480 7.773662 6.544811 45 H 5.410676 6.504534 6.799876 6.087491 4.905368 46 H 6.455636 7.444964 7.325075 6.171725 4.940323 47 H 6.781535 7.939881 8.095320 7.133438 5.819764 48 H 7.837393 8.942280 8.944827 7.837695 6.554650 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441420 7.202621 7.212407 33 H 3.159430 3.675137 4.079833 4.074791 3.605335 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988413 5.045191 4.093228 36 H 7.308967 8.319973 9.601901 10.029283 9.214240 37 H 8.332952 9.145112 10.510876 11.152291 10.504658 38 H 10.048692 10.634212 12.017465 12.841778 12.370607 39 H 8.152574 8.197104 9.483129 10.611948 10.585441 40 H 5.907088 6.143065 7.482412 8.487838 8.324916 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708104 6.128456 5.422335 46 H 3.319671 3.649360 4.728935 5.435002 5.218834 47 H 4.008402 4.724705 5.634918 5.958558 5.406876 48 H 2.672287 3.194733 3.928171 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010008 4.969374 0.000000 35 H 2.826931 7.126643 4.785356 3.487393 0.000000 36 H 7.859432 8.783218 8.577380 5.236174 5.210872 37 H 9.129118 8.378831 9.263298 5.637387 6.806622 38 H 11.024144 9.108301 10.881043 7.021772 8.932120 39 H 9.440369 7.369124 9.486213 5.014722 8.081934 40 H 7.132099 6.466813 7.583349 2.759703 5.632363 41 H 3.363346 5.283851 4.234958 3.181686 4.520639 42 H 3.383818 7.982226 4.839172 6.933179 6.051494 43 H 2.132396 7.998784 4.107305 6.554534 4.561650 44 H 2.797581 5.158135 2.682905 3.643477 2.564174 45 H 4.097904 4.599053 3.786459 2.557936 3.027842 46 H 4.243006 7.410249 6.252577 2.657555 3.060027 47 H 4.430189 8.593115 6.840825 3.887170 2.515056 48 H 3.071194 7.888895 5.748346 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818544 10.104449 7.357839 5.461397 42 H 11.090583 12.234571 13.913030 11.588400 9.506409 43 H 9.720792 11.144225 13.114245 11.544313 9.240876 44 H 6.057842 7.089716 9.035825 8.288284 6.108071 45 H 4.862759 5.513415 7.320690 6.657450 4.598166 46 H 5.800471 6.886162 8.469146 6.398797 4.061250 47 H 5.352190 6.962518 8.868291 7.552974 5.162359 48 H 6.692191 8.111070 9.929698 8.105353 5.719459 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510910 0.000000 45 H 4.571644 7.186170 6.067954 1.770419 0.000000 46 H 3.490850 6.388976 6.052358 4.763451 4.409809 47 H 4.893705 6.871955 5.985334 4.911935 4.828101 48 H 3.557459 5.133453 4.547522 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714790808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000007 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2862 33. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000462 0.000000089 2 9 0.000000297 0.000000937 0.000000538 3 9 -0.000000135 0.000000513 0.000000016 4 8 -0.000000093 0.000000014 -0.000000061 5 7 0.000000578 0.000000058 0.000000280 6 7 0.000000573 -0.000000560 0.000000393 7 7 0.000000602 -0.000000287 0.000000517 8 7 -0.000000172 -0.000000029 -0.000000062 9 7 -0.000000589 -0.000001733 -0.000001017 10 6 0.000000689 -0.000000656 0.000000386 11 6 0.000000681 0.000000029 0.000000565 12 6 0.000000293 0.000000086 0.000000345 13 6 0.000000099 0.000000293 0.000000128 14 6 -0.000000084 0.000000552 0.000000066 15 6 -0.000000369 0.000000692 -0.000000133 16 6 -0.000000125 0.000000334 -0.000000051 17 6 -0.000000051 0.000000045 -0.000000126 18 6 -0.000000150 -0.000000164 -0.000000128 19 6 -0.000000101 -0.000001738 -0.000000494 20 6 -0.000000243 -0.000000496 -0.000000389 21 6 -0.000000176 -0.000000736 -0.000000431 22 6 -0.000000371 -0.000000992 -0.000000444 23 6 -0.000000505 -0.000001092 -0.000000755 24 6 -0.000000414 -0.000000953 -0.000000805 25 6 -0.000000436 -0.000000593 -0.000000473 26 6 0.000000039 0.000000523 0.000000257 27 6 -0.000000025 0.000000416 0.000000062 28 6 -0.000000084 0.000000659 0.000000164 29 6 0.000000095 0.000000921 0.000000358 30 6 0.000000245 0.000001026 0.000000450 31 6 0.000000229 0.000000825 0.000000369 32 1 0.000000734 -0.000000861 0.000000356 33 1 0.000000745 0.000000204 0.000000739 34 1 -0.000000112 -0.000000102 -0.000000150 35 1 -0.000000001 0.000000732 0.000000226 36 1 -0.000000113 0.000000034 -0.000000089 37 1 -0.000000068 -0.000000605 -0.000000206 38 1 -0.000000171 -0.000001200 -0.000000465 39 1 -0.000000494 -0.000001111 -0.000000754 40 1 -0.000000408 -0.000000510 -0.000000483 41 1 -0.000000145 0.000000178 -0.000000069 42 1 0.000000096 0.000001073 0.000000406 43 1 0.000000320 0.000001255 0.000000622 44 1 0.000000495 0.000000364 0.000000512 45 1 0.000000363 0.000000016 0.000000327 46 1 -0.000000525 0.000000479 -0.000000301 47 1 -0.000000530 0.000000826 -0.000000194 48 1 -0.000000401 0.000000872 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001738 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000058 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 79 DE= -6.82D-11 DEPred=-4.92D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00254 0.00385 0.00448 0.00601 Eigenvalues --- 0.00860 0.00996 0.01228 0.01542 0.01643 Eigenvalues --- 0.01821 0.01932 0.02016 0.02113 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02224 0.02233 Eigenvalues --- 0.02238 0.02240 0.02261 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02330 0.02354 0.02445 Eigenvalues --- 0.02512 0.02624 0.03087 0.03292 0.04395 Eigenvalues --- 0.04788 0.04975 0.05195 0.05393 0.05533 Eigenvalues --- 0.05612 0.05965 0.06707 0.06893 0.07315 Eigenvalues --- 0.07803 0.08519 0.08659 0.09553 0.12557 Eigenvalues --- 0.15084 0.15573 0.15772 0.15871 0.15986 Eigenvalues --- 0.15993 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16029 0.16042 0.16267 0.17345 0.17606 Eigenvalues --- 0.18964 0.19338 0.21025 0.22004 0.22110 Eigenvalues --- 0.22195 0.22900 0.23124 0.23379 0.23620 Eigenvalues --- 0.23786 0.24155 0.24551 0.24900 0.25000 Eigenvalues --- 0.25013 0.25246 0.25782 0.26026 0.26800 Eigenvalues --- 0.27642 0.29199 0.29598 0.30208 0.30515 Eigenvalues --- 0.32749 0.33454 0.34040 0.34534 0.34685 Eigenvalues --- 0.34729 0.34841 0.34968 0.35096 0.35515 Eigenvalues --- 0.35534 0.35579 0.35602 0.35607 0.35671 Eigenvalues --- 0.35861 0.35958 0.36056 0.36316 0.36550 Eigenvalues --- 0.38659 0.40304 0.40850 0.42738 0.42919 Eigenvalues --- 0.43322 0.43726 0.45942 0.46113 0.46365 Eigenvalues --- 0.47131 0.47274 0.47597 0.47777 0.47967 Eigenvalues --- 0.48437 0.48829 0.49916 0.51529 0.52372 Eigenvalues --- 0.52825 0.53006 0.54040 0.55744 0.59919 Eigenvalues --- 0.64315 0.67058 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.49023881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38151098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.050900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977384 7.926549 6.672180 2 9 0 -1.993562 10.817276 2.821856 3 9 0 2.363503 9.382156 -0.058485 4 8 0 1.085022 8.419770 4.465485 5 7 0 1.126422 11.195062 5.090714 6 7 0 2.138412 10.916491 5.943534 7 7 0 2.709353 12.614097 4.570777 8 7 0 -0.491446 7.381735 6.489789 9 7 0 3.767705 4.254712 11.992301 10 6 0 3.059602 11.790648 5.592796 11 6 0 1.488288 12.206413 4.283108 12 6 0 -0.102267 10.427897 5.114154 13 6 0 -0.055354 9.191502 4.177611 14 6 0 -1.350369 8.337807 4.372578 15 6 0 -1.366127 7.115858 3.443465 16 6 0 -1.476993 7.878970 5.802317 17 6 0 -2.193326 7.229849 8.033583 18 6 0 -0.873925 7.013851 7.765433 19 6 0 2.984746 4.723125 11.280314 20 6 0 0.121506 6.431387 8.682720 21 6 0 -0.114448 6.372558 10.060444 22 6 0 0.817910 5.811113 10.914692 23 6 0 2.013828 5.303060 10.398451 24 6 0 2.264795 5.363818 9.025191 25 6 0 1.323273 5.924433 8.178969 26 6 0 0.067491 9.650292 2.727967 27 6 0 1.176717 9.297949 1.963400 28 6 0 1.279831 9.738278 0.655700 29 6 0 0.315417 10.527916 0.056551 30 6 0 -0.796428 10.886788 0.807907 31 6 0 -0.896777 10.445736 2.113923 32 1 0 4.015614 11.841393 6.094824 33 1 0 0.838768 12.610020 3.519921 34 1 0 0.919192 7.979456 5.321633 35 1 0 -2.207801 8.972066 4.139028 36 1 0 -2.743547 7.004356 8.934263 37 1 0 -1.027707 6.783401 10.475217 38 1 0 0.628428 5.771540 11.980918 39 1 0 3.192499 4.970064 8.626601 40 1 0 1.512570 5.966417 7.113648 41 1 0 1.953093 8.681959 2.395771 42 1 0 0.435076 10.851241 -0.970223 43 1 0 -1.586099 11.502956 0.395136 44 1 0 -0.929075 11.081863 4.838032 45 1 0 -0.242545 10.104471 6.144847 46 1 0 -0.482497 6.499392 3.616555 47 1 0 -2.255769 6.510085 3.627322 48 1 0 -1.374979 7.425235 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914184 0.000000 3 F 8.714684 5.416636 0.000000 4 O 4.649292 4.234056 4.798646 0.000000 5 N 5.479547 3.876176 5.597432 2.845149 0.000000 6 N 5.970096 5.179568 6.199120 3.086726 1.352415 7 N 7.663418 5.329606 5.656423 4.499102 2.188530 8 N 2.551466 5.245285 7.418376 2.767774 4.372226 9 N 9.342500 12.663195 13.171329 9.010963 10.137886 10 C 7.248554 5.844658 6.182424 4.066032 2.084225 11 C 6.630771 4.023461 5.252796 3.812421 1.343877 12 C 4.117096 2.997206 5.824929 2.421364 1.448713 13 C 4.044903 2.870168 4.881776 1.406733 2.498920 14 C 2.846837 2.994362 5.875188 2.438540 3.848911 15 C 3.698374 3.805334 5.595525 2.958520 5.056296 16 C 1.734963 4.217064 7.166449 2.939984 4.275584 17 C 1.718592 6.330216 9.533031 4.989469 5.950136 18 C 2.540229 6.337080 8.792241 4.087021 5.351451 19 C 8.188030 11.552824 12.274399 7.982232 9.146064 20 C 3.985086 7.619663 9.494328 4.760998 6.050203 21 C 4.700173 8.699640 10.843922 6.077284 7.035234 22 C 6.072746 9.922703 11.642672 6.961947 7.937304 23 C 6.758698 10.191690 11.229818 6.765844 7.979677 24 C 6.291638 9.292748 9.933275 5.614413 7.125967 25 C 4.977403 7.977466 8.994086 4.480339 6.111923 26 C 5.272511 2.370360 3.620481 2.359771 3.014999 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834297 3.614143 2.349607 4.947249 5.142530 30 C 6.921653 2.343918 3.605512 4.796239 4.704766 31 C 5.608291 1.357258 4.059555 3.682649 3.676426 32 H 8.035009 6.918911 6.829387 4.790681 3.126245 33 H 6.814297 3.423933 5.054593 4.302665 2.133598 34 H 4.124329 4.773494 5.744499 0.976916 3.230540 35 H 2.846441 2.277200 6.219655 3.354741 4.118794 36 H 2.454005 7.243090 10.611570 6.052381 6.878339 37 H 4.423926 8.705111 11.367178 6.577098 7.286694 38 H 6.769686 10.780663 12.688351 7.981437 8.782796 39 H 7.115338 9.735511 9.776733 5.801450 7.451293 40 H 4.919015 7.365003 7.989421 3.635176 5.619617 41 H 6.570230 4.507461 2.584973 2.259647 3.776478 42 H 8.865948 4.503254 2.590041 5.990109 6.109921 43 H 7.357149 2.554438 4.505876 5.762696 5.431485 44 H 4.185173 2.295235 6.140517 3.358886 2.074062 45 H 3.535643 3.823143 6.767167 2.724134 2.043197 46 H 4.195007 4.643165 5.469549 2.620238 5.177941 47 H 3.434859 4.389695 6.570513 3.938311 5.960683 48 H 4.593016 3.474053 4.882153 3.364394 5.265401 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439487 6.426922 0.000000 9 N 9.144478 11.228466 7.628649 0.000000 10 C 1.317482 1.358406 5.731758 9.911882 0.000000 11 C 2.200812 1.319075 5.662711 11.307385 2.087384 12 C 2.438696 3.602768 3.364956 10.019671 3.476148 13 C 3.302526 4.417277 2.968433 10.002852 4.296656 14 C 4.614012 5.899769 2.476772 10.046219 5.732267 15 C 5.742556 6.936209 3.180541 10.374246 6.786778 16 C 4.724154 6.439224 1.300447 8.885832 5.993815 17 C 6.059999 8.063338 2.302773 7.749631 7.372353 18 C 5.255862 7.376209 1.381629 6.857404 6.558260 19 C 8.219202 10.361524 6.488548 1.157307 9.072119 20 C 5.629139 7.863265 2.467351 5.383865 6.848483 21 C 6.532354 8.778787 3.729631 4.825812 7.706502 22 C 7.247138 9.492281 4.874529 3.504984 8.312797 23 C 7.167455 9.375329 5.086741 2.591423 8.141054 24 C 6.351753 8.520915 4.254071 3.506080 7.329202 25 C 5.530124 7.726052 2.875807 4.827495 6.641958 26 C 4.028876 4.377159 4.428325 11.341594 4.662735 27 C 4.402954 4.488231 5.190649 11.520690 4.788665 28 C 5.485119 5.063762 6.536612 12.836570 5.635132 29 C 6.175020 5.519177 7.206666 13.918819 6.306747 30 C 5.915136 5.425245 6.682977 13.780653 6.211368 31 C 4.909165 4.872585 5.357293 12.556612 5.437304 32 H 2.098146 2.150840 6.352805 9.612462 1.081002 33 H 3.229708 2.145554 6.158290 12.254430 3.146472 34 H 3.240283 5.024775 1.926592 8.153867 4.379506 35 H 5.091817 6.134264 3.316791 10.937733 6.148445 36 H 6.934175 8.957864 3.345121 7.701204 8.231072 37 H 6.902384 9.100827 4.065615 5.629546 8.100411 38 H 8.074687 10.298594 5.830896 3.486539 9.107600 39 H 6.608324 8.666856 4.894239 3.488628 7.466057 40 H 5.124849 7.217349 2.531483 5.640640 6.215140 41 H 4.196915 4.556784 4.942401 10.723186 4.594483 42 H 7.120790 6.243611 8.279353 14.921382 7.130487 43 H 6.708252 6.092743 7.438247 14.686541 6.977175 44 H 3.264806 3.956933 4.075630 10.947753 4.120873 45 H 2.523660 4.182059 2.755762 9.192089 3.748617 46 H 5.638684 6.963336 3.005674 9.656910 6.667036 47 H 6.640036 7.924740 3.473661 10.551863 7.746005 48 H 6.091828 6.952062 4.187251 11.338798 6.995367 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544832 1.563289 0.000000 15 C 5.896307 3.918947 2.562302 1.535141 0.000000 16 C 5.461470 2.976654 2.526553 1.506891 2.481696 17 C 7.237854 4.808649 4.825715 3.916772 4.665451 18 C 6.683512 4.390950 4.276059 3.673054 4.351100 19 C 10.353737 8.949615 8.925076 8.920536 9.277471 20 C 7.387530 5.362540 5.286352 4.937426 5.489202 21 C 8.365419 6.396226 6.523623 6.143413 6.775220 22 C 9.237271 7.470452 7.588008 7.340631 7.892503 23 C 9.237418 7.659347 7.622358 7.539141 7.942428 24 C 8.361305 6.822323 6.597976 6.600063 6.885412 25 C 7.393797 5.630848 5.346515 5.240358 5.574708 26 C 3.312232 2.515428 1.525466 2.537260 2.998425 27 C 3.733267 3.583271 2.536151 3.621074 3.663082 28 C 4.392406 4.718430 3.805987 4.763869 4.652936 29 C 4.696463 5.075807 4.348174 5.118546 5.093223 30 C 4.363297 4.385910 3.844229 4.417130 4.635800 31 C 3.673402 3.103699 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222107 6.635888 7.636983 33 H 1.080384 2.861606 3.594200 4.875566 5.920576 34 H 4.389712 2.661070 1.930694 2.485966 3.081557 35 H 4.913536 2.739268 2.163948 1.091797 2.153539 36 H 8.161071 5.769768 5.885213 4.952576 5.662030 37 H 8.607062 6.548266 6.812067 6.305751 7.047737 38 H 10.069917 8.328747 8.547239 8.269716 8.869810 39 H 8.610169 7.278785 6.939928 7.076443 7.228444 40 H 6.852014 5.148833 4.634638 4.618806 4.803993 41 H 4.024904 3.829152 2.732846 3.865108 3.816747 42 H 5.526594 6.122712 5.430972 6.168524 6.056242 43 H 5.006299 5.062277 4.689683 5.088594 5.346712 44 H 2.723270 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736661 4.182308 46 H 6.074403 4.221436 2.782928 2.168995 1.091234 47 H 6.848078 4.711421 3.512071 2.171571 1.091891 48 H 5.883468 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737889 6.605858 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226558 0.000000 21 C 4.717780 3.027350 2.501027 3.716681 1.399021 22 C 5.973189 4.402402 3.771832 2.452056 2.418970 23 C 6.320253 5.196659 4.265994 1.434116 2.792443 24 C 5.542011 4.933579 3.763132 2.452427 2.418817 25 C 4.160551 3.753893 2.487071 3.717791 1.398217 26 C 3.869708 6.254550 5.763085 10.292230 6.769295 27 C 4.877803 7.244401 6.563979 10.535790 7.381050 28 C 6.127379 8.531599 7.912614 11.871854 8.758441 29 C 6.575978 8.989109 8.555119 12.914867 9.551437 30 C 5.869776 8.217963 7.963216 12.726324 9.094278 31 C 4.530915 6.860418 6.611953 11.482039 7.765371 32 H 6.779018 7.973460 7.071328 8.866890 7.150486 33 H 5.740637 7.649377 7.230131 11.270849 8.083592 34 H 2.445989 4.195754 3.181166 7.097611 3.785463 35 H 2.120253 4.266508 4.331818 9.798674 5.703145 36 H 3.489727 1.079266 2.204936 6.597069 2.932593 37 H 4.820594 2.742182 2.723910 4.581779 2.158160 38 H 6.859239 5.066598 4.644428 2.672500 3.401540 39 H 6.184050 5.870725 4.631898 2.673262 3.401413 40 H 3.783509 4.021965 2.686503 4.590663 2.147846 41 H 4.900494 7.147470 6.293479 9.781195 6.924270 42 H 7.639222 10.054427 9.630718 13.933065 10.621335 43 H 6.510207 8.773485 8.659130 13.614178 9.865130 44 H 3.389481 5.162159 5.012129 9.861772 6.124727 45 H 2.567887 3.954279 3.546388 8.108472 4.479384 46 H 2.769443 4.792769 4.198937 8.597098 5.102496 47 H 2.685320 4.465097 4.391723 9.445872 5.587009 48 H 3.436883 5.698984 5.407391 10.257732 6.537347 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033795 9.073306 9.029007 7.928243 6.721045 27 C 8.705581 9.613136 9.370697 8.156604 7.073570 28 C 10.085697 10.994676 10.729916 9.494968 8.434861 29 C 10.841110 11.849049 11.710620 10.531120 9.390501 30 C 10.317597 11.424345 11.447886 10.363303 9.135133 31 C 8.963816 10.093235 10.176057 9.142595 7.883881 32 H 7.917809 8.355879 8.079489 7.321980 6.826623 33 H 9.088069 10.045307 10.103791 9.211351 8.163244 34 H 5.109488 5.999523 5.842551 4.729540 3.542707 35 H 6.797260 8.065741 8.394292 7.543087 6.170712 36 H 2.929098 4.246164 5.260312 5.270971 4.275012 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867118 3.388397 2.140786 1.082823 41 H 8.267725 9.061038 8.686975 7.420002 6.437857 42 H 11.917894 12.915133 12.748393 11.548506 10.429289 43 H 11.041056 12.199893 12.307091 11.269262 10.008618 44 H 7.079178 8.231559 8.542453 7.773619 6.544770 45 H 5.410682 6.504530 6.799846 6.087440 4.905319 46 H 6.455637 7.444970 7.325091 6.171749 4.940345 47 H 6.781536 7.939888 8.095341 7.133471 5.819796 48 H 7.837395 8.942285 8.944838 7.837711 6.554664 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632435 5.621130 6.441402 7.202598 7.212386 33 H 3.159438 3.675157 4.079852 4.074799 3.605331 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761890 4.036647 4.988409 5.045188 4.093226 36 H 7.308969 8.319974 9.601901 10.029283 9.214240 37 H 8.332971 9.145134 10.510897 11.152309 10.504674 38 H 10.048705 10.634230 12.017483 12.841792 12.370616 39 H 8.152551 8.197085 9.483112 10.611931 10.585421 40 H 5.907062 6.143041 7.482392 8.487819 8.324896 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984999 4.916948 4.971738 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319675 3.649361 4.728937 5.435007 5.218841 47 H 4.008401 4.724699 5.634912 5.958555 5.406876 48 H 2.672285 3.194724 3.928163 4.238158 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475107 0.000000 33 H 3.110156 4.160921 0.000000 34 H 4.435051 5.010011 4.969382 0.000000 35 H 2.826930 7.126645 4.785351 3.487394 0.000000 36 H 7.859433 8.783257 8.577386 5.236180 5.210872 37 H 9.129133 8.378915 9.263335 5.637411 6.806627 38 H 11.024152 9.108361 10.881062 7.021789 8.932122 39 H 9.440346 7.369028 9.486156 5.014696 8.081929 40 H 7.132075 6.466728 7.583293 2.759663 5.632358 41 H 3.363347 5.283844 4.234984 3.181686 4.520635 42 H 3.383818 7.982202 4.839180 6.933179 6.051491 43 H 2.132396 7.998761 4.107292 6.554534 4.561650 44 H 2.797582 5.158135 2.682899 3.643473 2.564174 45 H 4.097905 4.599056 3.786456 2.557929 3.027851 46 H 4.243013 7.410249 6.252587 2.657557 3.060027 47 H 4.430190 8.593116 6.840826 3.887173 2.515053 48 H 3.071198 7.888885 5.748349 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708732 2.456376 0.000000 39 H 6.282487 4.951335 4.297472 0.000000 40 H 4.744101 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818568 10.104470 7.357821 5.461373 42 H 11.090583 12.234589 13.913045 11.588385 9.506391 43 H 9.720792 11.144238 13.114252 11.544293 9.240856 44 H 6.057845 7.089737 9.035827 8.288228 6.108015 45 H 4.862774 5.513447 7.320697 6.657384 4.598096 46 H 5.800461 6.886157 8.469149 6.398828 4.061282 47 H 5.352182 6.962507 8.868292 7.553018 5.162404 48 H 6.692185 8.111068 9.929701 8.105374 5.719478 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970755 4.510912 0.000000 45 H 4.571644 7.186171 6.067955 1.770419 0.000000 46 H 3.490846 6.388980 6.052366 4.763452 4.409810 47 H 4.893697 6.871951 5.985336 4.911933 4.828106 48 H 3.557445 5.133450 4.547529 4.419069 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724472 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717818947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 -0.000012 0.000015 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000000461 0.000000127 2 9 0.000000275 0.000000952 0.000000559 3 9 -0.000000114 0.000000532 0.000000029 4 8 -0.000000053 -0.000000062 -0.000000070 5 7 0.000000346 -0.000000175 0.000000520 6 7 0.000000505 -0.000000470 0.000000348 7 7 0.000000892 -0.000000379 0.000000637 8 7 -0.000000183 0.000000059 -0.000000338 9 7 -0.000000360 -0.000001911 -0.000000809 10 6 0.000000695 -0.000000379 0.000000274 11 6 0.000000645 -0.000000094 0.000000508 12 6 0.000000427 0.000000247 0.000000284 13 6 -0.000000070 0.000000174 0.000000225 14 6 -0.000000058 0.000000585 -0.000000005 15 6 -0.000000546 0.000000669 -0.000000184 16 6 0.000000105 0.000000208 0.000000073 17 6 -0.000000092 0.000000087 -0.000000040 18 6 -0.000000292 -0.000000147 -0.000000057 19 6 -0.000000837 -0.000001277 -0.000001176 20 6 -0.000000232 -0.000000502 -0.000000446 21 6 -0.000000126 -0.000000672 -0.000000187 22 6 -0.000000107 -0.000001076 -0.000000517 23 6 -0.000000233 -0.000001262 -0.000000552 24 6 -0.000000464 -0.000001043 -0.000000469 25 6 -0.000000313 -0.000000723 -0.000000506 26 6 0.000000133 0.000000516 0.000000161 27 6 -0.000000057 0.000000432 0.000000133 28 6 -0.000000093 0.000000685 0.000000087 29 6 0.000000135 0.000000898 0.000000366 30 6 0.000000175 0.000001005 0.000000512 31 6 0.000000249 0.000000776 0.000000266 32 1 0.000000682 -0.000000868 0.000000385 33 1 0.000000731 0.000000266 0.000000670 34 1 -0.000000117 -0.000000020 -0.000000143 35 1 0.000000079 0.000000770 0.000000261 36 1 -0.000000130 0.000000035 -0.000000059 37 1 -0.000000060 -0.000000535 -0.000000217 38 1 -0.000000182 -0.000001122 -0.000000526 39 1 -0.000000584 -0.000001146 -0.000000795 40 1 -0.000000416 -0.000000555 -0.000000520 41 1 -0.000000145 0.000000226 -0.000000050 42 1 0.000000105 0.000001077 0.000000390 43 1 0.000000292 0.000001237 0.000000625 44 1 0.000000498 0.000000354 0.000000543 45 1 0.000000335 -0.000000037 0.000000251 46 1 -0.000000464 0.000000490 -0.000000277 47 1 -0.000000466 0.000000859 -0.000000190 48 1 -0.000000393 0.000000855 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000080 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 80 DE= 7.55D-11 DEPred=-2.05D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00270 0.00332 0.00385 0.00484 Eigenvalues --- 0.00855 0.00993 0.01205 0.01520 0.01651 Eigenvalues --- 0.01821 0.01940 0.02023 0.02117 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02225 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02276 Eigenvalues --- 0.02293 0.02301 0.02327 0.02346 0.02444 Eigenvalues --- 0.02510 0.02642 0.03087 0.03289 0.04404 Eigenvalues --- 0.04777 0.04974 0.05193 0.05416 0.05532 Eigenvalues --- 0.05612 0.05959 0.06706 0.06879 0.07214 Eigenvalues --- 0.07346 0.08515 0.08613 0.09559 0.12648 Eigenvalues --- 0.15196 0.15556 0.15780 0.15869 0.15987 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16031 0.16044 0.16263 0.17317 0.17702 Eigenvalues --- 0.19035 0.19319 0.20898 0.22010 0.22064 Eigenvalues --- 0.22322 0.22811 0.23097 0.23391 0.23641 Eigenvalues --- 0.23768 0.24150 0.24543 0.24885 0.24999 Eigenvalues --- 0.25011 0.25248 0.25785 0.26036 0.26790 Eigenvalues --- 0.27793 0.29180 0.29592 0.30218 0.30663 Eigenvalues --- 0.32711 0.33437 0.34016 0.34554 0.34679 Eigenvalues --- 0.34725 0.34867 0.34985 0.35091 0.35513 Eigenvalues --- 0.35535 0.35578 0.35602 0.35606 0.35671 Eigenvalues --- 0.35854 0.35963 0.36061 0.36305 0.36563 Eigenvalues --- 0.38689 0.40498 0.40983 0.42736 0.43077 Eigenvalues --- 0.43310 0.43724 0.45878 0.46094 0.46419 Eigenvalues --- 0.47172 0.47272 0.47592 0.47798 0.48082 Eigenvalues --- 0.48403 0.48818 0.50000 0.51523 0.52343 Eigenvalues --- 0.52824 0.53013 0.54032 0.55719 0.59965 Eigenvalues --- 0.64224 0.67017 1.30621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.42691554D-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: 0.43631 0.56369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 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0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.743244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926561 6.672185 2 9 0 -1.993566 10.817264 2.821847 3 9 0 2.363517 9.382165 -0.058478 4 8 0 1.085025 8.419776 4.465488 5 7 0 1.126412 11.195071 5.090714 6 7 0 2.138403 10.916504 5.943534 7 7 0 2.709335 12.614116 4.570779 8 7 0 -0.491442 7.381734 6.489789 9 7 0 3.767696 4.254681 11.992293 10 6 0 3.059589 11.790667 5.592797 11 6 0 1.488273 12.206425 4.283110 12 6 0 -0.102273 10.427900 5.114152 13 6 0 -0.055353 9.191503 4.177611 14 6 0 -1.350365 8.337805 4.372578 15 6 0 -1.366119 7.115855 3.443467 16 6 0 -1.476989 7.878971 5.802319 17 6 0 -2.193319 7.229862 8.033588 18 6 0 -0.873920 7.013856 7.765436 19 6 0 2.984740 4.723101 11.280308 20 6 0 0.121509 6.431387 8.682721 21 6 0 -0.114433 6.372582 10.060449 22 6 0 0.817923 5.811130 10.914694 23 6 0 2.013826 5.303045 10.398448 24 6 0 2.264780 5.363780 9.025185 25 6 0 1.323261 5.924403 8.178965 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176725 9.297954 1.963404 28 6 0 1.279840 9.738281 0.655703 29 6 0 0.315423 10.527911 0.056549 30 6 0 -0.796427 10.886778 0.807901 31 6 0 -0.896777 10.445728 2.113918 32 1 0 4.015600 11.841416 6.094826 33 1 0 0.838751 12.610030 3.519923 34 1 0 0.919196 7.979461 5.321636 35 1 0 -2.207799 8.972062 4.139027 36 1 0 -2.743540 7.004374 8.934271 37 1 0 -1.027679 6.783449 10.475225 38 1 0 0.628451 5.771575 11.980923 39 1 0 3.192472 4.970002 8.626591 40 1 0 1.512548 5.966369 7.113641 41 1 0 1.953103 8.681971 2.395779 42 1 0 0.435082 10.851236 -0.970225 43 1 0 -1.586100 11.502941 0.395126 44 1 0 -0.929084 11.081862 4.838027 45 1 0 -0.242552 10.104474 6.144844 46 1 0 -0.482486 6.499394 3.616557 47 1 0 -2.255758 6.510077 3.627327 48 1 0 -1.374975 7.425230 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914179 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649289 4.234056 4.798646 0.000000 5 N 5.479535 3.876178 5.597430 2.845151 0.000000 6 N 5.970084 5.179570 6.199114 3.086726 1.352415 7 N 7.663405 5.329607 5.656422 4.499106 2.188530 8 N 2.551466 5.245288 7.418377 2.767774 4.372231 9 N 9.342499 12.663204 13.171329 9.010968 10.137909 10 C 7.248542 5.844660 6.182419 4.066034 2.084225 11 C 6.630758 4.023463 5.252797 3.812425 1.343877 12 C 4.117085 2.997208 5.824928 2.421364 1.448713 13 C 4.044899 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994360 5.875191 2.438540 3.848911 15 C 3.698380 3.805330 5.595531 2.958521 5.056297 16 C 1.734964 4.217064 7.166450 2.939983 4.275582 17 C 1.718592 6.330214 9.533032 4.989467 5.950127 18 C 2.540229 6.337081 8.792241 4.087020 5.351451 19 C 8.188028 11.552832 12.274399 7.982236 9.146084 20 C 3.985085 7.619666 9.494327 4.760999 6.050209 21 C 4.700174 8.699638 10.843915 6.077276 7.035223 22 C 6.072746 9.922703 11.642665 6.961942 7.937300 23 C 6.758697 10.191697 11.229817 6.765847 7.979694 24 C 6.291636 9.292761 9.933282 5.614425 7.126002 25 C 4.977401 7.977478 8.994094 4.480352 6.111955 26 C 5.272509 2.370360 3.620481 2.359771 3.015000 27 C 6.427278 3.618835 2.345969 2.653306 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670663 29 C 7.834297 3.614143 2.349607 4.947249 5.142531 30 C 6.921652 2.343918 3.605512 4.796239 4.704768 31 C 5.608289 1.357258 4.059555 3.682649 3.676428 32 H 8.034996 6.918912 6.829381 4.790682 3.126245 33 H 6.814285 3.423936 5.054600 4.302671 2.133598 34 H 4.124326 4.773494 5.744499 0.976916 3.230543 35 H 2.846439 2.277198 6.219659 3.354741 4.118791 36 H 2.454006 7.243088 10.611571 6.052379 6.878328 37 H 4.423928 8.705102 11.367164 6.577083 7.286664 38 H 6.769687 10.780660 12.688340 7.981428 8.782782 39 H 7.115335 9.735529 9.776746 5.801470 7.451343 40 H 4.919012 7.365020 7.989437 3.635202 5.619667 41 H 6.570231 4.507461 2.584973 2.259646 3.776475 42 H 8.865948 4.503254 2.590041 5.990109 6.109922 43 H 7.357147 2.554438 4.505876 5.762696 5.431487 44 H 4.185160 2.295238 6.140517 3.358887 2.074061 45 H 3.535628 3.823144 6.767166 2.724134 2.043197 46 H 4.195016 4.643159 5.469550 2.620237 5.177941 47 H 3.434868 4.389693 6.570521 3.938311 5.960683 48 H 4.593020 3.474048 4.882163 3.364398 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426927 0.000000 9 N 9.144505 11.228497 7.628648 0.000000 10 C 1.317482 1.358406 5.731763 9.911915 0.000000 11 C 2.200812 1.319075 5.662716 11.307410 2.087384 12 C 2.438696 3.602767 3.364960 10.019687 3.476148 13 C 3.302526 4.417279 2.968435 10.002858 4.296657 14 C 4.614011 5.899770 2.476772 10.046219 5.732267 15 C 5.742556 6.936212 3.180539 10.374237 6.786780 16 C 4.724152 6.439223 1.300447 8.885831 5.993814 17 C 6.059990 8.063328 2.302774 7.749629 7.372344 18 C 5.255861 7.376209 1.381629 6.857403 6.558260 19 C 8.219227 10.361551 6.488547 1.157307 9.072148 20 C 5.629146 7.863272 2.467351 5.383864 6.848491 21 C 6.532341 8.778774 3.729629 4.825811 7.706488 22 C 7.247134 9.492276 4.874528 3.504984 8.312792 23 C 7.167475 9.375351 5.086741 2.591423 8.141077 24 C 6.351794 8.520958 4.254073 3.506079 7.329248 25 C 5.530161 7.726090 2.875809 4.827495 6.641999 26 C 4.028875 4.377161 4.428326 11.341599 4.662734 27 C 4.402950 4.488232 5.190650 11.520693 4.788662 28 C 5.485115 5.063763 6.536613 12.836572 5.635129 29 C 6.175019 5.519179 7.206667 13.918822 6.306746 30 C 5.915136 5.425248 6.682979 13.780659 6.211368 31 C 4.909165 4.872588 5.357295 12.556619 5.437305 32 H 2.098146 2.150840 6.352809 9.612498 1.081002 33 H 3.229708 2.145554 6.158295 12.254454 3.146472 34 H 3.240284 5.024779 1.926593 8.153871 4.379509 35 H 5.091814 6.134262 3.316791 10.937734 6.148443 36 H 6.934164 8.957852 3.345121 7.701201 8.231060 37 H 6.902351 9.100793 4.065611 5.629546 8.100376 38 H 8.074671 10.298576 5.830894 3.486539 9.107582 39 H 6.608385 8.666920 4.894241 3.488627 7.466126 40 H 5.124908 7.217408 2.531487 5.640639 6.215202 41 H 4.196909 4.556784 4.942402 10.723187 4.594478 42 H 7.120789 6.243613 8.279354 14.921385 7.130486 43 H 6.708253 6.092746 7.438248 14.686548 6.977177 44 H 3.264807 3.956932 4.075634 10.947770 4.120873 45 H 2.523661 4.182059 2.755766 9.192107 3.748618 46 H 5.638683 6.963338 3.005672 9.656901 6.667037 47 H 6.640035 7.924742 3.473655 10.551847 7.746006 48 H 6.091830 6.952067 4.187250 11.338792 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896309 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976652 2.526552 1.506891 2.481697 17 C 7.237845 4.808641 4.825712 3.916772 4.665455 18 C 6.683512 4.390950 4.276059 3.673054 4.351101 19 C 10.353760 8.949629 8.925082 8.920536 9.277463 20 C 7.387536 5.362544 5.286354 4.937426 5.489200 21 C 8.365407 6.396218 6.523617 6.143411 6.775221 22 C 9.237266 7.470450 7.588005 7.340630 7.892502 23 C 9.237436 7.659360 7.622362 7.539141 7.942422 24 C 8.361342 6.822348 6.597988 6.600064 6.885403 25 C 7.393830 5.630872 5.346527 5.240360 5.574699 26 C 3.312235 2.515428 1.525467 2.537261 2.998426 27 C 3.733269 3.583270 2.536151 3.621076 3.663087 28 C 4.392409 4.718429 3.805988 4.763871 4.652940 29 C 4.696467 5.075808 4.348174 5.118547 5.093224 30 C 4.363301 4.385911 3.844229 4.417130 4.635798 31 C 3.673405 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222107 6.635888 7.636985 33 H 1.080384 2.861605 3.594204 4.875568 5.920580 34 H 4.389716 2.661071 1.930695 2.485966 3.081558 35 H 4.913534 2.739265 2.163947 1.091797 2.153539 36 H 8.161059 5.769760 5.885210 4.952577 5.662035 37 H 8.607031 6.548244 6.812054 6.305747 7.047741 38 H 10.069902 8.328737 8.547231 8.269713 8.869811 39 H 8.610224 7.278821 6.939947 7.076446 7.228431 40 H 6.852065 5.148870 4.634660 4.618810 4.803980 41 H 4.024906 3.829150 2.732845 3.865111 3.816753 42 H 5.526597 6.122713 5.430972 6.168526 6.056243 43 H 5.006304 5.062278 4.689683 5.088593 5.346709 44 H 2.723268 1.089737 2.184722 2.814954 4.226702 45 H 3.298486 1.089316 2.176824 2.736658 4.182307 46 H 6.074404 4.221435 2.782926 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877804 7.244401 6.563979 10.535792 7.381051 28 C 6.127380 8.531600 7.912615 11.871855 8.758441 29 C 6.575979 8.989109 8.555119 12.914869 9.551438 30 C 5.869777 8.217962 7.963217 12.726329 9.094279 31 C 4.530915 6.860417 6.611953 11.482044 7.765373 32 H 6.779016 7.973450 7.071328 8.866921 7.150493 33 H 5.740636 7.649369 7.230131 11.270869 8.083598 34 H 2.445988 4.195752 3.181166 7.097614 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820591 2.742187 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783510 4.021961 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781196 6.924269 42 H 7.639223 10.054427 9.630719 13.933067 10.621335 43 H 6.510207 8.773484 8.659131 13.614184 9.865132 44 H 3.389479 5.162152 5.012129 9.861787 6.124731 45 H 2.567883 3.954269 3.546387 8.108488 4.479390 46 H 2.769445 4.792776 4.198939 8.597090 5.102495 47 H 2.685319 4.465101 4.391721 9.445857 5.587003 48 H 3.436883 5.698988 5.407392 10.257727 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073303 9.029011 7.928254 6.721055 27 C 8.705574 9.613131 9.370699 8.156613 7.073579 28 C 10.085691 10.994671 10.729917 9.494977 8.434870 29 C 10.841105 11.849045 11.710622 10.531129 9.390510 30 C 10.317593 11.424343 11.447890 10.363313 9.135143 31 C 8.963812 10.093234 10.176062 9.142606 7.883892 32 H 7.917794 8.355873 8.079514 7.322031 6.826666 33 H 9.088058 10.045304 10.103808 9.211385 8.163274 34 H 5.109481 5.999518 5.842554 4.729552 3.542720 35 H 6.797258 8.065740 8.394293 7.543090 6.170714 36 H 2.929102 4.246166 5.260310 5.270966 4.275008 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267717 9.061031 8.686975 7.420011 6.437867 42 H 11.917889 12.915129 12.748395 11.548515 10.429297 43 H 11.041053 12.199892 12.307096 11.269272 10.008627 44 H 7.079171 8.231557 8.542465 7.773643 6.544792 45 H 5.410674 6.504528 6.799861 6.087468 4.905346 46 H 6.455640 7.444970 7.325085 6.171738 4.940335 47 H 6.781536 7.939884 8.095329 7.133452 5.819777 48 H 7.837395 8.942284 8.944834 7.837705 6.554658 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632434 5.621126 6.441398 7.202597 7.212386 33 H 3.159444 3.675164 4.079860 4.074807 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045190 4.093227 36 H 7.308967 8.319974 9.601902 10.029283 9.214239 37 H 8.332959 9.145120 10.510884 11.152297 10.504663 38 H 10.048697 10.634220 12.017473 12.841784 12.370610 39 H 8.152568 8.197101 9.483127 10.611946 10.585437 40 H 5.907081 6.143060 7.482408 8.487834 8.324911 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984998 4.916948 4.971739 4.037025 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649361 4.728936 5.435004 5.218836 47 H 4.008403 4.724705 5.634918 5.958558 5.406877 48 H 2.672288 3.194732 3.928171 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475107 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010013 4.969387 0.000000 35 H 2.826931 7.126642 4.785349 3.487394 0.000000 36 H 7.859432 8.783245 8.577374 5.236178 5.210871 37 H 9.129122 8.378877 9.263306 5.637397 6.806623 38 H 11.024147 9.108341 10.881048 7.021780 8.932120 39 H 9.440363 7.369105 9.486206 5.014714 8.081933 40 H 7.132092 6.466794 7.583340 2.759690 5.632362 41 H 3.363346 5.283838 4.234989 3.181686 4.520638 42 H 3.383818 7.982200 4.839188 6.933179 6.051493 43 H 2.132395 7.998762 4.107300 6.554534 4.561650 44 H 2.797584 5.158135 2.682897 3.643474 2.564170 45 H 4.097906 4.599057 3.786455 2.557930 3.027847 46 H 4.243008 7.410249 6.252590 2.657556 3.060027 47 H 4.430190 8.593116 6.840829 3.887171 2.515055 48 H 3.071196 7.888889 5.748355 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708737 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818554 10.104459 7.357837 5.461392 42 H 11.090583 12.234578 13.913036 11.588399 9.506406 43 H 9.720790 11.144228 13.114247 11.544308 9.240871 44 H 6.057836 7.089716 9.035819 8.288261 6.108048 45 H 4.862763 5.513423 7.320688 6.657422 4.598136 46 H 5.800470 6.886164 8.469151 6.398812 4.061265 47 H 5.352188 6.962515 8.868292 7.552991 5.162377 48 H 6.692189 8.111070 9.929702 8.105365 5.719470 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970756 4.510914 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490849 6.388977 6.052360 4.763449 4.409808 47 H 4.893704 6.871955 5.985336 4.911931 4.828103 48 H 3.557457 5.133453 4.547525 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714056405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000007 0.000007 -0.000010 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2351 1319. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000473 0.000000081 2 9 0.000000365 0.000000886 0.000000494 3 9 -0.000000158 0.000000538 0.000000032 4 8 -0.000000032 0.000000037 -0.000000060 5 7 0.000000609 -0.000000031 0.000000408 6 7 0.000000507 -0.000000369 0.000000244 7 7 0.000000774 -0.000000303 0.000000484 8 7 -0.000000238 -0.000000002 -0.000000100 9 7 -0.000000510 -0.000001789 -0.000000952 10 6 0.000000639 -0.000000678 0.000000543 11 6 0.000000634 -0.000000113 0.000000572 12 6 0.000000398 0.000000135 0.000000381 13 6 0.000000021 0.000000358 0.000000109 14 6 -0.000000114 0.000000507 0.000000072 15 6 -0.000000379 0.000000691 -0.000000134 16 6 -0.000000028 0.000000255 0.000000108 17 6 -0.000000179 0.000000082 -0.000000024 18 6 -0.000000059 -0.000000111 -0.000000448 19 6 -0.000000398 -0.000001550 -0.000000760 20 6 -0.000000243 -0.000000532 -0.000000222 21 6 -0.000000192 -0.000000668 -0.000000405 22 6 -0.000000285 -0.000001003 -0.000000498 23 6 -0.000000329 -0.000001203 -0.000000645 24 6 -0.000000421 -0.000000992 -0.000000691 25 6 -0.000000389 -0.000000665 -0.000000513 26 6 0.000000066 0.000000523 0.000000172 27 6 -0.000000027 0.000000414 0.000000064 28 6 0.000000008 0.000000586 0.000000187 29 6 0.000000088 0.000000940 0.000000313 30 6 0.000000209 0.000001018 0.000000480 31 6 0.000000093 0.000000861 0.000000477 32 1 0.000000721 -0.000000831 0.000000344 33 1 0.000000725 0.000000231 0.000000650 34 1 -0.000000141 -0.000000125 -0.000000075 35 1 -0.000000011 0.000000752 0.000000198 36 1 -0.000000101 0.000000022 -0.000000082 37 1 -0.000000049 -0.000000602 -0.000000223 38 1 -0.000000182 -0.000001192 -0.000000460 39 1 -0.000000527 -0.000001107 -0.000000760 40 1 -0.000000421 -0.000000508 -0.000000494 41 1 -0.000000145 0.000000197 -0.000000070 42 1 0.000000100 0.000001079 0.000000383 43 1 0.000000312 0.000001257 0.000000618 44 1 0.000000459 0.000000370 0.000000480 45 1 0.000000362 -0.000000017 0.000000312 46 1 -0.000000528 0.000000476 -0.000000301 47 1 -0.000000519 0.000000835 -0.000000196 48 1 -0.000000396 0.000000866 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000030 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 81 DE= -5.18D-11 DEPred=-2.74D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00236 0.00264 0.00375 0.00444 0.00515 Eigenvalues --- 0.00857 0.00989 0.01194 0.01517 0.01646 Eigenvalues --- 0.01821 0.01937 0.02017 0.02114 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02260 0.02264 0.02276 Eigenvalues --- 0.02294 0.02301 0.02332 0.02347 0.02447 Eigenvalues --- 0.02509 0.02655 0.03084 0.03291 0.04385 Eigenvalues --- 0.04778 0.04941 0.05197 0.05385 0.05532 Eigenvalues --- 0.05612 0.05969 0.06703 0.06874 0.07269 Eigenvalues --- 0.07407 0.08517 0.08617 0.09548 0.12551 Eigenvalues --- 0.15080 0.15518 0.15763 0.15878 0.15984 Eigenvalues --- 0.15990 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16029 0.16043 0.16270 0.17328 0.17604 Eigenvalues --- 0.18973 0.19307 0.20951 0.21962 0.22024 Eigenvalues --- 0.22205 0.22855 0.23096 0.23369 0.23591 Eigenvalues --- 0.23764 0.24144 0.24547 0.24876 0.24999 Eigenvalues --- 0.25010 0.25245 0.25786 0.26042 0.26722 Eigenvalues --- 0.27540 0.29178 0.29594 0.30236 0.30476 Eigenvalues --- 0.32723 0.33462 0.34018 0.34524 0.34685 Eigenvalues --- 0.34729 0.34802 0.34964 0.35097 0.35514 Eigenvalues --- 0.35533 0.35578 0.35601 0.35606 0.35668 Eigenvalues --- 0.35859 0.35959 0.36056 0.36307 0.36559 Eigenvalues --- 0.38574 0.40392 0.40886 0.42724 0.42964 Eigenvalues --- 0.43273 0.43667 0.45919 0.46087 0.46309 Eigenvalues --- 0.47098 0.47270 0.47569 0.47764 0.48002 Eigenvalues --- 0.48405 0.48785 0.49868 0.51472 0.52344 Eigenvalues --- 0.52784 0.53002 0.54036 0.55697 0.59880 Eigenvalues --- 0.64223 0.67029 1.30451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.37889733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35643331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 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0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.000140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977382 7.926556 6.672184 2 9 0 -1.993567 10.817269 2.821848 3 9 0 2.363507 9.382157 -0.058482 4 8 0 1.085022 8.419779 4.465490 5 7 0 1.126417 11.195068 5.090716 6 7 0 2.138396 10.916505 5.943552 7 7 0 2.709357 12.614092 4.570779 8 7 0 -0.491444 7.381739 6.489789 9 7 0 3.767704 4.254696 11.992292 10 6 0 3.059593 11.790655 5.592813 11 6 0 1.488295 12.206408 4.283101 12 6 0 -0.102274 10.427905 5.114150 13 6 0 -0.055355 9.191507 4.177612 14 6 0 -1.350368 8.337809 4.372579 15 6 0 -1.366123 7.115858 3.443469 16 6 0 -1.476992 7.878974 5.802320 17 6 0 -2.193323 7.229855 8.033586 18 6 0 -0.873922 7.013855 7.765434 19 6 0 2.984746 4.723113 11.280307 20 6 0 0.121509 6.431388 8.682719 21 6 0 -0.114441 6.372565 10.060445 22 6 0 0.817916 5.811115 10.914690 23 6 0 2.013829 5.303053 10.398446 24 6 0 2.264792 5.363805 9.025185 25 6 0 1.323270 5.924424 8.178966 26 6 0 0.067490 9.650293 2.727966 27 6 0 1.176719 9.297952 1.963402 28 6 0 1.279833 9.738277 0.655701 29 6 0 0.315417 10.527909 0.056547 30 6 0 -0.796430 10.886780 0.807901 31 6 0 -0.896780 10.445731 2.113919 32 1 0 4.015599 11.841404 6.094852 33 1 0 0.838786 12.610007 3.519901 34 1 0 0.919192 7.979465 5.321638 35 1 0 -2.207802 8.972066 4.139028 36 1 0 -2.743543 7.004362 8.934267 37 1 0 -1.027696 6.783415 10.475220 38 1 0 0.628438 5.771546 11.980917 39 1 0 3.192491 4.970044 8.626593 40 1 0 1.512564 5.966405 7.113644 41 1 0 1.953096 8.681966 2.395776 42 1 0 0.435075 10.851232 -0.970227 43 1 0 -1.586103 11.502944 0.395127 44 1 0 -0.929080 11.081871 4.838021 45 1 0 -0.242558 10.104482 6.144843 46 1 0 -0.482491 6.499395 3.616561 47 1 0 -2.255763 6.510083 3.627327 48 1 0 -1.374975 7.425233 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914183 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649290 4.234056 4.798647 0.000000 5 N 5.479542 3.876183 5.597435 2.845145 0.000000 6 N 5.970082 5.179575 6.199138 3.086730 1.352415 7 N 7.663413 5.329619 5.656419 4.499090 2.188530 8 N 2.551466 5.245287 7.418374 2.767773 4.372226 9 N 9.342499 12.663201 13.171324 9.010963 10.137895 10 C 7.248542 5.844669 6.182437 4.066028 2.084225 11 C 6.630771 4.023473 5.252783 3.812407 1.343877 12 C 4.117094 2.997206 5.824928 2.421364 1.448713 13 C 4.044902 2.870168 4.881776 1.406733 2.498920 14 C 2.846837 2.994360 5.875188 2.438540 3.848911 15 C 3.698376 3.805330 5.595526 2.958522 5.056296 16 C 1.734963 4.217064 7.166449 2.939984 4.275581 17 C 1.718592 6.330217 9.533030 4.989467 5.950132 18 C 2.540229 6.337081 8.792239 4.087019 5.351450 19 C 8.188029 11.552829 12.274395 7.982232 9.146072 20 C 3.985085 7.619666 9.494325 4.760997 6.050205 21 C 4.700173 8.699643 10.843918 6.077279 7.035231 22 C 6.072746 9.922706 11.642667 6.961944 7.937304 23 C 6.758697 10.191695 11.229813 6.765844 7.979683 24 C 6.291637 9.292754 9.933273 5.614415 7.125979 25 C 4.977402 7.977471 8.994084 4.480342 6.111933 26 C 5.272511 2.370360 3.620481 2.359772 3.015003 27 C 6.427278 3.618835 2.345969 2.653307 3.658097 28 C 7.589748 4.070819 1.345819 4.036196 4.670667 29 C 7.834297 3.614143 2.349607 4.947249 5.142536 30 C 6.921653 2.343918 3.605512 4.796239 4.704773 31 C 5.608291 1.357257 4.059555 3.682649 3.676432 32 H 8.034994 6.918922 6.829409 4.790680 3.126245 33 H 6.814304 3.423947 5.054564 4.302647 2.133598 34 H 4.124326 4.773494 5.744500 0.976916 3.230537 35 H 2.846441 2.277198 6.219657 3.354741 4.118794 36 H 2.454006 7.243092 10.611569 6.052379 6.878335 37 H 4.423927 8.705112 11.367172 6.577091 7.286684 38 H 6.769686 10.780666 12.688345 7.981432 8.782793 39 H 7.115337 9.735518 9.776732 5.801455 7.451310 40 H 4.919013 7.365008 7.989421 3.635183 5.619632 41 H 6.570230 4.507461 2.584973 2.259648 3.776477 42 H 8.865949 4.503254 2.590041 5.990110 6.109927 43 H 7.357150 2.554438 4.505876 5.762696 5.431492 44 H 4.185177 2.295234 6.140513 3.358886 2.074062 45 H 3.535635 3.823139 6.767168 2.724136 2.043197 46 H 4.195009 4.643162 5.469548 2.620239 5.177940 47 H 3.434863 4.389691 6.570514 3.938312 5.960682 48 H 4.593018 3.474050 4.882154 3.364396 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439483 6.426916 0.000000 9 N 9.144485 11.228466 7.628648 0.000000 10 C 1.317482 1.358406 5.731751 9.911883 0.000000 11 C 2.200812 1.319075 5.662709 11.307389 2.087384 12 C 2.438696 3.602768 3.364961 10.019684 3.476148 13 C 3.302530 4.417274 2.968434 10.002855 4.296657 14 C 4.614012 5.899767 2.476772 10.046218 5.732266 15 C 5.742559 6.936205 3.180538 10.374237 6.786778 16 C 4.724147 6.439220 1.300447 8.885831 5.993808 17 C 6.059985 8.063331 2.302774 7.749630 7.372340 18 C 5.255853 7.376203 1.381629 6.857403 6.558250 19 C 8.219208 10.361523 6.488548 1.157307 9.072119 20 C 5.629134 7.863259 2.467351 5.383865 6.848475 21 C 6.532341 8.778777 3.729630 4.825812 7.706486 22 C 7.247130 9.492273 4.874529 3.504984 8.312784 23 C 7.167458 9.375327 5.086740 2.591423 8.141051 24 C 6.351765 8.520917 4.254072 3.506079 7.329208 25 C 5.530134 7.726053 2.875808 4.827495 6.641962 26 C 4.028887 4.377160 4.428325 11.341595 4.662743 27 C 4.402968 4.488227 5.190648 11.520689 4.788675 28 C 5.485136 5.063763 6.536611 12.836567 5.635146 29 C 6.175037 5.519185 7.206665 13.918818 6.306763 30 C 5.915150 5.425257 6.682977 13.780655 6.211384 31 C 4.909176 4.872595 5.357293 12.556615 5.437316 32 H 2.098147 2.150840 6.352796 9.612460 1.081002 33 H 3.229708 2.145554 6.158290 12.254436 3.146472 34 H 3.240284 5.024763 1.926590 8.153868 4.379499 35 H 5.091816 6.134266 3.316791 10.937733 6.148446 36 H 6.934160 8.957858 3.345121 7.701203 8.231057 37 H 6.902361 9.100812 4.065613 5.629546 8.100388 38 H 8.074674 10.298583 5.830895 3.486539 9.107583 39 H 6.608346 8.666863 4.894240 3.488627 7.466071 40 H 5.124868 7.217356 2.531484 5.640640 6.215152 41 H 4.196929 4.556773 4.942400 10.723183 4.594488 42 H 7.120808 6.243620 8.279352 14.921381 7.130505 43 H 6.708265 6.092759 7.438247 14.686545 6.977192 44 H 3.264805 3.956936 4.075640 10.947771 4.120873 45 H 2.523656 4.182060 2.755769 9.192108 3.748615 46 H 5.638687 6.963329 3.005670 9.656899 6.667035 47 H 6.640036 7.924737 3.473657 10.551851 7.746004 48 H 6.091834 6.952060 4.187249 11.338790 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544832 1.563289 0.000000 15 C 5.896302 3.918947 2.562303 1.535141 0.000000 16 C 5.461468 2.976655 2.526553 1.506891 2.481696 17 C 7.237854 4.808650 4.825714 3.916772 4.665450 18 C 6.683511 4.390955 4.276060 3.673053 4.351097 19 C 10.353741 8.949628 8.925079 8.920535 9.277463 20 C 7.387530 5.362547 5.286354 4.937425 5.489198 21 C 8.365416 6.396230 6.523622 6.143412 6.775216 22 C 9.237269 7.470459 7.588009 7.340630 7.892498 23 C 9.237421 7.659359 7.622361 7.539140 7.942421 24 C 8.361311 6.822338 6.597981 6.600062 6.885404 25 C 7.393802 5.630862 5.346519 5.240357 5.574700 26 C 3.312228 2.515428 1.525467 2.537260 2.998424 27 C 3.733256 3.583271 2.536151 3.621074 3.663083 28 C 4.392398 4.718429 3.805988 4.763870 4.652936 29 C 4.696462 5.075807 4.348174 5.118546 5.093222 30 C 4.363302 4.385910 3.844229 4.417129 4.635797 31 C 3.673407 3.103699 2.557323 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635887 7.636985 33 H 1.080384 2.861607 3.594192 4.875565 5.920569 34 H 4.389701 2.661071 1.930695 2.485966 3.081558 35 H 4.913539 2.739267 2.163948 1.091797 2.153539 36 H 8.161071 5.769770 5.885212 4.952576 5.662030 37 H 8.607055 6.548265 6.812064 6.305750 7.047735 38 H 10.069914 8.328752 8.547238 8.269715 8.869806 39 H 8.610178 7.278803 6.939935 7.076443 7.228434 40 H 6.852021 5.148850 4.634645 4.618806 4.803984 41 H 4.024888 3.829152 2.732846 3.865109 3.816748 42 H 5.526593 6.122712 5.430972 6.168524 6.056241 43 H 5.006309 5.062276 4.689683 5.088593 5.346710 44 H 2.723274 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176825 2.736658 4.182307 46 H 6.074394 4.221437 2.782928 2.168995 1.091234 47 H 6.848075 4.711421 3.512071 2.171571 1.091891 48 H 5.883464 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737888 6.605857 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226558 0.000000 21 C 4.717780 3.027350 2.501027 3.716681 1.399021 22 C 5.973188 4.402402 3.771832 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933578 3.763132 2.452427 2.418817 25 C 4.160551 3.753893 2.487071 3.717791 1.398217 26 C 3.869708 6.254550 5.763085 10.292231 6.769295 27 C 4.877803 7.244400 6.563978 10.535788 7.381049 28 C 6.127379 8.531599 7.912613 11.871851 8.758439 29 C 6.575978 8.989109 8.555118 12.914866 9.551436 30 C 5.869776 8.217964 7.963217 12.726326 9.094278 31 C 4.530915 6.860419 6.611953 11.482042 7.765372 32 H 6.779010 7.973442 7.071314 8.866886 7.150473 33 H 5.740638 7.649383 7.230134 11.270854 8.083595 34 H 2.445987 4.195751 3.181164 7.097611 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597068 2.932592 37 H 4.820593 2.742184 2.723910 4.581779 2.158160 38 H 6.859239 5.066599 4.644428 2.672500 3.401540 39 H 6.184050 5.870724 4.631898 2.673262 3.401413 40 H 3.783508 4.021964 2.686503 4.590662 2.147846 41 H 4.900494 7.147469 6.293477 9.781192 6.924267 42 H 7.639222 10.054427 9.630718 13.933064 10.621334 43 H 6.510207 8.773486 8.659131 13.614181 9.865131 44 H 3.389487 5.162167 5.012139 9.861789 6.124740 45 H 2.567885 3.954278 3.546394 8.108490 4.479395 46 H 2.769442 4.792768 4.198933 8.597088 5.102490 47 H 2.685319 4.465096 4.391720 9.445862 5.587003 48 H 3.436883 5.698984 5.407389 10.257725 6.537343 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033794 9.073306 9.029009 7.928246 6.721047 27 C 8.705578 9.613133 9.370696 8.156604 7.073570 28 C 10.085694 10.994673 10.729914 9.494968 8.434861 29 C 10.841108 11.849047 11.710619 10.531120 9.390502 30 C 10.317597 11.424346 11.447887 10.363305 9.135135 31 C 8.963817 10.093237 10.176059 9.142599 7.883884 32 H 7.917787 8.355860 8.079483 7.321985 6.826625 33 H 9.088071 10.045311 10.103796 9.211356 8.163248 34 H 5.109483 5.999520 5.842551 4.729543 3.542710 35 H 6.797260 8.065741 8.394293 7.543088 6.170712 36 H 2.929099 4.246164 5.260310 5.270969 4.275010 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267720 9.061033 8.686971 7.420001 6.437857 42 H 11.917892 12.915131 12.748392 11.548506 10.429289 43 H 11.041057 12.199895 12.307094 11.269265 10.008620 44 H 7.079188 8.231571 8.542469 7.773637 6.544788 45 H 5.410689 6.504540 6.799863 6.087461 4.905339 46 H 6.455632 7.444964 7.325082 6.171738 4.940334 47 H 6.781532 7.939882 8.095332 7.133459 5.819784 48 H 7.837391 8.942280 8.944832 7.837703 6.554657 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632446 5.621145 6.441422 7.202620 7.212405 33 H 3.159425 3.675132 4.079828 4.074784 3.605328 34 H 3.200655 3.616970 4.999444 5.880501 5.636458 35 H 2.761891 4.036648 4.988411 5.045189 4.093227 36 H 7.308969 8.319974 9.601901 10.029284 9.214241 37 H 8.332968 9.145129 10.510892 11.152306 10.504672 38 H 10.048704 10.634226 12.017479 12.841790 12.370617 39 H 8.152556 8.197087 9.483113 10.611933 10.585424 40 H 5.907067 6.143043 7.482393 8.487820 8.324898 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984995 4.916944 4.971734 4.037019 45 H 3.460847 4.488795 5.708104 6.128456 5.422335 46 H 3.319674 3.649360 4.728935 5.435005 5.218838 47 H 4.008400 4.724700 5.634912 5.958554 5.406874 48 H 2.672285 3.194725 3.928164 4.238156 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435051 5.010006 4.969370 0.000000 35 H 2.826930 7.126645 4.785356 3.487394 0.000000 36 H 7.859434 8.783237 8.577394 5.236177 5.210873 37 H 9.129132 8.378884 9.263336 5.637404 6.806627 38 H 11.024153 9.108337 10.881066 7.021784 8.932123 39 H 9.440350 7.369044 9.486162 5.014702 8.081930 40 H 7.132079 6.466741 7.583298 2.759672 5.632358 41 H 3.363347 5.283855 4.234955 3.181687 4.520636 42 H 3.383818 7.982226 4.839166 6.933180 6.051492 43 H 2.132396 7.998780 4.107297 6.554534 4.561649 44 H 2.797579 5.158135 2.682907 3.643475 2.564176 45 H 4.097903 4.599053 3.786460 2.557933 3.027845 46 H 4.243010 7.410249 6.252574 2.657557 3.060027 47 H 4.430188 8.593116 6.840822 3.887173 2.515054 48 H 3.071196 7.888891 5.748340 3.758138 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708733 2.456376 0.000000 39 H 6.282485 4.951335 4.297472 0.000000 40 H 4.744098 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818562 10.104464 7.357822 5.461375 42 H 11.090583 12.234586 13.913042 11.588386 9.506392 43 H 9.720793 11.144238 13.114254 11.544297 9.240859 44 H 6.057853 7.089743 9.035838 8.288248 6.108033 45 H 4.862773 5.513447 7.320706 6.657409 4.598120 46 H 5.800461 6.886154 8.469143 6.398815 4.061270 47 H 5.352182 6.962506 8.868287 7.553003 5.162390 48 H 6.692185 8.111066 9.929697 8.105365 5.719470 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970750 4.510908 0.000000 45 H 4.571646 7.186171 6.067952 1.770419 0.000000 46 H 3.490847 6.388978 6.052363 4.763453 4.409810 47 H 4.893699 6.871950 5.985334 4.911935 4.828104 48 H 3.557448 5.133449 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717336942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000011 -0.000003 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3197 1792. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000459 0.000000138 2 9 0.000000216 0.000000979 0.000000565 3 9 -0.000000122 0.000000539 0.000000053 4 8 -0.000000113 0.000000021 -0.000000111 5 7 0.000000390 -0.000000266 0.000000482 6 7 0.000000581 -0.000000778 0.000000292 7 7 0.000000770 -0.000000423 0.000000685 8 7 -0.000000092 -0.000000018 -0.000000402 9 7 -0.000000321 -0.000001952 -0.000000756 10 6 0.000000637 -0.000000188 0.000000173 11 6 0.000000747 0.000000185 0.000000567 12 6 0.000000371 0.000000318 0.000000292 13 6 0.000000030 -0.000000003 0.000000206 14 6 -0.000000091 0.000000619 0.000000004 15 6 -0.000000511 0.000000658 -0.000000177 16 6 -0.000000140 0.000000297 -0.000000158 17 6 -0.000000055 0.000000078 -0.000000094 18 6 -0.000000419 -0.000000181 0.000000281 19 6 -0.000000913 -0.000001211 -0.000001259 20 6 -0.000000220 -0.000000475 -0.000000516 21 6 -0.000000118 -0.000000694 -0.000000114 22 6 -0.000000054 -0.000001054 -0.000000504 23 6 -0.000000203 -0.000001288 -0.000000545 24 6 -0.000000454 -0.000001123 -0.000000377 25 6 -0.000000313 -0.000000701 -0.000000513 26 6 0.000000149 0.000000531 0.000000194 27 6 -0.000000099 0.000000453 0.000000165 28 6 -0.000000072 0.000000714 0.000000011 29 6 0.000000111 0.000000889 0.000000439 30 6 0.000000165 0.000001007 0.000000504 31 6 0.000000342 0.000000767 0.000000180 32 1 0.000000668 -0.000000919 0.000000375 33 1 0.000000702 0.000000243 0.000000735 34 1 -0.000000114 -0.000000036 -0.000000188 35 1 0.000000112 0.000000731 0.000000282 36 1 -0.000000118 0.000000069 -0.000000078 37 1 -0.000000043 -0.000000495 -0.000000219 38 1 -0.000000169 -0.000001080 -0.000000551 39 1 -0.000000619 -0.000001168 -0.000000808 40 1 -0.000000436 -0.000000585 -0.000000548 41 1 -0.000000135 0.000000199 -0.000000042 42 1 0.000000111 0.000001075 0.000000389 43 1 0.000000310 0.000001230 0.000000620 44 1 0.000000508 0.000000342 0.000000577 45 1 0.000000336 -0.000000002 0.000000297 46 1 -0.000000462 0.000000491 -0.000000277 47 1 -0.000000468 0.000000864 -0.000000186 48 1 -0.000000405 0.000000879 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000144 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 82 DE= 5.14D-11 DEPred=-5.00D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00219 0.00278 0.00314 0.00406 0.00636 Eigenvalues --- 0.00876 0.00989 0.01199 0.01532 0.01642 Eigenvalues --- 0.01822 0.01939 0.02013 0.02121 0.02125 Eigenvalues --- 0.02176 0.02191 0.02222 0.02227 0.02232 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02276 Eigenvalues --- 0.02293 0.02301 0.02326 0.02345 0.02442 Eigenvalues --- 0.02514 0.02630 0.03093 0.03290 0.04379 Eigenvalues --- 0.04784 0.05012 0.05187 0.05483 0.05531 Eigenvalues --- 0.05614 0.05970 0.06708 0.06861 0.07094 Eigenvalues --- 0.07400 0.08514 0.08613 0.09557 0.12773 Eigenvalues --- 0.15159 0.15540 0.15765 0.15890 0.15983 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16030 0.16044 0.16258 0.17331 0.17730 Eigenvalues --- 0.19170 0.19270 0.20861 0.21973 0.22029 Eigenvalues --- 0.22474 0.22798 0.23083 0.23458 0.23682 Eigenvalues --- 0.23778 0.24150 0.24527 0.24857 0.25001 Eigenvalues --- 0.25012 0.25236 0.25786 0.26035 0.26793 Eigenvalues --- 0.27891 0.29175 0.29595 0.30200 0.30769 Eigenvalues --- 0.32781 0.33415 0.34018 0.34563 0.34677 Eigenvalues --- 0.34724 0.34908 0.34963 0.35098 0.35511 Eigenvalues --- 0.35535 0.35578 0.35602 0.35605 0.35666 Eigenvalues --- 0.35856 0.35964 0.36065 0.36309 0.36564 Eigenvalues --- 0.38672 0.40469 0.41126 0.42721 0.43186 Eigenvalues --- 0.43323 0.43724 0.45838 0.46090 0.46505 Eigenvalues --- 0.47192 0.47276 0.47646 0.47764 0.48208 Eigenvalues --- 0.48416 0.48839 0.50046 0.51509 0.52364 Eigenvalues --- 0.52759 0.53018 0.54034 0.55680 0.59978 Eigenvalues --- 0.64241 0.67009 1.30732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.38432546D-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: 0.09344 0.90656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.131345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926562 6.672186 2 9 0 -1.993568 10.817263 2.821845 3 9 0 2.363517 9.382164 -0.058477 4 8 0 1.085025 8.419779 4.465490 5 7 0 1.126412 11.195072 5.090714 6 7 0 2.138398 10.916508 5.943542 7 7 0 2.709340 12.614111 4.570780 8 7 0 -0.491442 7.381735 6.489789 9 7 0 3.767697 4.254679 11.992291 10 6 0 3.059587 11.790667 5.592805 11 6 0 1.488279 12.206421 4.283106 12 6 0 -0.102275 10.427903 5.114151 13 6 0 -0.055354 9.191505 4.177612 14 6 0 -1.350366 8.337806 4.372579 15 6 0 -1.366119 7.115856 3.443469 16 6 0 -1.476989 7.878973 5.802319 17 6 0 -2.193319 7.229862 8.033589 18 6 0 -0.873920 7.013857 7.765436 19 6 0 2.984741 4.723100 11.280306 20 6 0 0.121510 6.431387 8.682720 21 6 0 -0.114432 6.372581 10.060448 22 6 0 0.817924 5.811127 10.914693 23 6 0 2.013827 5.303044 10.398446 24 6 0 2.264782 5.363780 9.025183 25 6 0 1.323262 5.924404 8.178964 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176724 9.297954 1.963404 28 6 0 1.279839 9.738280 0.655703 29 6 0 0.315422 10.527909 0.056548 30 6 0 -0.796428 10.886776 0.807899 31 6 0 -0.896778 10.445727 2.113917 32 1 0 4.015595 11.841418 6.094839 33 1 0 0.838762 12.610023 3.519914 34 1 0 0.919194 7.979465 5.321638 35 1 0 -2.207800 8.972063 4.139027 36 1 0 -2.743539 7.004373 8.934271 37 1 0 -1.027679 6.783446 10.475225 38 1 0 0.628451 5.771571 11.980921 39 1 0 3.192473 4.970003 8.626589 40 1 0 1.512549 5.966372 7.113640 41 1 0 1.953102 8.681972 2.395780 42 1 0 0.435081 10.851232 -0.970227 43 1 0 -1.586102 11.502937 0.395123 44 1 0 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6.330215 9.533032 4.989466 5.950127 18 C 2.540229 6.337081 8.792240 4.087019 5.351450 19 C 8.188028 11.552833 12.274396 7.982235 9.146084 20 C 3.985085 7.619667 9.494326 4.760998 6.050209 21 C 4.700174 8.699639 10.843914 6.077275 7.035223 22 C 6.072746 9.922705 11.642664 6.961941 7.937301 23 C 6.758697 10.191698 11.229815 6.765847 7.979694 24 C 6.291636 9.292761 9.933279 5.614424 7.126001 25 C 4.977401 7.977478 8.994091 4.480351 6.111954 26 C 5.272509 2.370360 3.620481 2.359772 3.015002 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834297 3.614143 2.349607 4.947249 5.142533 30 C 6.921652 2.343918 3.605512 4.796239 4.704771 31 C 5.608289 1.357258 4.059555 3.682649 3.676430 32 H 8.034992 6.918918 6.829392 4.790682 3.126245 33 H 6.814290 3.423942 5.054586 4.302662 2.133599 34 H 4.124325 4.773494 5.744499 0.976916 3.230541 35 H 2.846439 2.277197 6.219659 3.354741 4.118792 36 H 2.454006 7.243089 10.611571 6.052378 6.878329 37 H 4.423928 8.705104 11.367164 6.577082 7.286666 38 H 6.769687 10.780662 12.688339 7.981427 8.782783 39 H 7.115335 9.735529 9.776743 5.801469 7.451342 40 H 4.919012 7.365019 7.989434 3.635201 5.619665 41 H 6.570231 4.507461 2.584973 2.259647 3.776475 42 H 8.865949 4.503254 2.590041 5.990109 6.109924 43 H 7.357148 2.554438 4.505876 5.762696 5.431490 44 H 4.185164 2.295237 6.140514 3.358886 2.074062 45 H 3.535627 3.823143 6.767166 2.724135 2.043197 46 H 4.195015 4.643159 5.469550 2.620238 5.177940 47 H 3.434869 4.389691 6.570520 3.938312 5.960682 48 H 4.593021 3.474046 4.882162 3.364398 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426924 0.000000 9 N 9.144504 11.228492 7.628648 0.000000 10 C 1.317482 1.358406 5.731760 9.911910 0.000000 11 C 2.200812 1.319075 5.662715 11.307408 2.087384 12 C 2.438696 3.602768 3.364962 10.019690 3.476148 13 C 3.302528 4.417278 2.968435 10.002859 4.296658 14 C 4.614011 5.899769 2.476772 10.046218 5.732267 15 C 5.742557 6.936210 3.180538 10.374235 6.786780 16 C 4.724150 6.439222 1.300447 8.885831 5.993811 17 C 6.059986 8.063327 2.302774 7.749629 7.372339 18 C 5.255858 7.376206 1.381629 6.857403 6.558256 19 C 8.219225 10.361546 6.488547 1.157307 9.072143 20 C 5.629143 7.863269 2.467351 5.383864 6.848486 21 C 6.532338 8.778772 3.729629 4.825811 7.706484 22 C 7.247131 9.492274 4.874528 3.504984 8.312788 23 C 7.167473 9.375346 5.086741 2.591423 8.141072 24 C 6.351793 8.520952 4.254073 3.506079 7.329243 25 C 5.530160 7.726084 2.875809 4.827495 6.641994 26 C 4.028880 4.377162 4.428326 11.341599 4.662739 27 C 4.402957 4.488231 5.190649 11.520691 4.788668 28 C 5.485123 5.063764 6.536612 12.836570 5.635137 29 C 6.175026 5.519183 7.206666 13.918821 6.306754 30 C 5.915142 5.425253 6.682978 13.780659 6.211376 31 C 4.909170 4.872592 5.357294 12.556619 5.437311 32 H 2.098146 2.150840 6.352806 9.612492 1.081002 33 H 3.229708 2.145554 6.158295 12.254453 3.146472 34 H 3.240285 5.024774 1.926591 8.153871 4.379506 35 H 5.091814 6.134263 3.316791 10.937734 6.148444 36 H 6.934160 8.957851 3.345121 7.701201 8.231056 37 H 6.902347 9.100792 4.065611 5.629546 8.100372 38 H 8.074669 10.298575 5.830894 3.486539 9.107578 39 H 6.608384 8.666913 4.894241 3.488627 7.466121 40 H 5.124907 7.217401 2.531487 5.640639 6.215198 41 H 4.196916 4.556780 4.942401 10.723185 4.594482 42 H 7.120796 6.243617 8.279353 14.921384 7.130494 43 H 6.708259 6.092753 7.438248 14.686548 6.977185 44 H 3.264806 3.956934 4.075638 10.947775 4.120872 45 H 2.523659 4.182059 2.755769 9.192113 3.748617 46 H 5.638685 6.963335 3.005671 9.656898 6.667037 47 H 6.640035 7.924740 3.473655 10.551845 7.746006 48 H 6.091833 6.952066 4.187249 11.338790 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237847 4.808644 4.825712 3.916772 4.665454 18 C 6.683511 4.390952 4.276060 3.673053 4.351099 19 C 10.353758 8.949633 8.925082 8.920535 9.277461 20 C 7.387536 5.362547 5.286354 4.937426 5.489198 21 C 8.365408 6.396221 6.523618 6.143411 6.775219 22 C 9.237267 7.470454 7.588006 7.340630 7.892500 23 C 9.237434 7.659363 7.622363 7.539141 7.942420 24 C 8.361338 6.822351 6.597989 6.600064 6.885401 25 C 7.393827 5.630874 5.346527 5.240359 5.574697 26 C 3.312233 2.515428 1.525467 2.537261 2.998425 27 C 3.733264 3.583270 2.536151 3.621076 3.663086 28 C 4.392405 4.718429 3.805988 4.763871 4.652939 29 C 4.696466 5.075807 4.348174 5.118547 5.093223 30 C 4.363303 4.385911 3.844229 4.417130 4.635797 31 C 3.673408 3.103700 2.557324 3.122600 3.616080 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861606 3.594200 4.875567 5.920576 34 H 4.389711 2.661072 1.930695 2.485966 3.081558 35 H 4.913535 2.739265 2.163947 1.091797 2.153539 36 H 8.161061 5.769762 5.885210 4.952577 5.662034 37 H 8.607034 6.548248 6.812055 6.305747 7.047739 38 H 10.069904 8.328741 8.547233 8.269713 8.869809 39 H 8.610218 7.278823 6.939946 7.076446 7.228429 40 H 6.852060 5.148872 4.634660 4.618809 4.803978 41 H 4.024898 3.829150 2.732846 3.865111 3.816753 42 H 5.526597 6.122712 5.430972 6.168525 6.056242 43 H 5.006308 5.062278 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182306 46 H 6.074401 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254549 5.763085 10.292234 6.769296 27 C 4.877804 7.244401 6.563978 10.535790 7.381050 28 C 6.127380 8.531599 7.912614 11.871854 8.758440 29 C 6.575979 8.989109 8.555119 12.914869 9.551437 30 C 5.869777 8.217963 7.963217 12.726329 9.094279 31 C 4.530915 6.860417 6.611953 11.482045 7.765373 32 H 6.779013 7.973444 7.071322 8.866915 7.150487 33 H 5.740637 7.649373 7.230132 11.270868 8.083599 34 H 2.445987 4.195751 3.181164 7.097614 3.785462 35 H 2.120253 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820591 2.742187 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783510 4.021961 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293478 9.781194 6.924268 42 H 7.639223 10.054427 9.630718 13.933066 10.621335 43 H 6.510207 8.773485 8.659131 13.614184 9.865132 44 H 3.389482 5.162157 5.012134 9.861792 6.124737 45 H 2.567883 3.954271 3.546390 8.108494 4.479394 46 H 2.769444 4.792774 4.198937 8.597087 5.102492 47 H 2.685319 4.465100 4.391720 9.445856 5.587001 48 H 3.436883 5.698987 5.407391 10.257724 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033790 9.073303 9.029011 7.928253 6.721055 27 C 8.705574 9.613130 9.370698 8.156612 7.073578 28 C 10.085690 10.994670 10.729916 9.494975 8.434868 29 C 10.841105 11.849045 11.710621 10.531128 9.390509 30 C 10.317593 11.424343 11.447890 10.363312 9.135142 31 C 8.963813 10.093235 10.176062 9.142606 7.883891 32 H 7.917787 8.355866 8.079507 7.322025 6.826660 33 H 9.088061 10.045306 10.103807 9.211382 8.163271 34 H 5.109480 5.999517 5.842553 4.729551 3.542719 35 H 6.797258 8.065740 8.394293 7.543090 6.170714 36 H 2.929102 4.246165 5.260309 5.270966 4.275008 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267716 9.061030 8.686973 7.420008 6.437864 42 H 11.917889 12.915129 12.748394 11.548513 10.429295 43 H 11.041054 12.199893 12.307097 11.269271 10.008627 44 H 7.079177 8.231563 8.542471 7.773647 6.544796 45 H 5.410678 6.504533 6.799866 6.087473 4.905350 46 H 6.455637 7.444967 7.325082 6.171735 4.940332 47 H 6.781534 7.939882 8.095327 7.133450 5.819775 48 H 7.837394 8.942282 8.944832 7.837702 6.554656 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621134 6.441409 7.202607 7.212395 33 H 3.159438 3.675152 4.079848 4.074800 3.605336 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045190 4.093227 36 H 7.308968 8.319974 9.601901 10.029283 9.214240 37 H 8.332960 9.145120 10.510884 11.152298 10.504664 38 H 10.048698 10.634220 12.017473 12.841785 12.370612 39 H 8.152567 8.197099 9.483124 10.611944 10.585435 40 H 5.907080 6.143057 7.482406 8.487832 8.324910 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319672 3.649360 4.728936 5.435003 5.218835 47 H 4.008402 4.724704 5.634917 5.958557 5.406876 48 H 2.672287 3.194731 3.928169 4.238159 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010012 4.969381 0.000000 35 H 2.826931 7.126643 4.785352 3.487393 0.000000 36 H 7.859433 8.783238 8.577380 5.236176 5.210872 37 H 9.129124 8.378870 9.263312 5.637396 6.806624 38 H 11.024148 9.108334 10.881052 7.021779 8.932120 39 H 9.440362 7.369099 9.486200 5.014714 8.081933 40 H 7.132091 6.466789 7.583334 2.759689 5.632362 41 H 3.363347 5.283845 4.234976 3.181686 4.520638 42 H 3.383818 7.982212 4.839181 6.933179 6.051493 43 H 2.132396 7.998771 4.107301 6.554534 4.561650 44 H 2.797583 5.158135 2.682900 3.643475 2.564172 45 H 4.097905 4.599055 3.786456 2.557932 3.027845 46 H 4.243007 7.410250 6.252584 2.657556 3.060027 47 H 4.430189 8.593117 6.840827 3.887171 2.515055 48 H 3.071195 7.888892 5.748350 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818553 10.104458 7.357834 5.461390 42 H 11.090583 12.234578 13.913037 11.588396 9.506403 43 H 9.720791 11.144230 13.114249 11.544307 9.240869 44 H 6.057841 7.089723 9.035826 8.288264 6.108051 45 H 4.862765 5.513427 7.320694 6.657427 4.598140 46 H 5.800468 6.886161 8.469148 6.398809 4.061263 47 H 5.352187 6.962513 8.868290 7.552990 5.162376 48 H 6.692188 8.111069 9.929700 8.105362 5.719467 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388976 6.052359 4.763450 4.409809 47 H 4.893704 6.871954 5.985334 4.911933 4.828103 48 H 3.557456 5.133452 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714115992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000008 0.000003 -0.000005 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2369 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000455 0.000000072 2 9 0.000000294 0.000000936 0.000000534 3 9 -0.000000144 0.000000523 0.000000021 4 8 -0.000000106 0.000000004 -0.000000036 5 7 0.000000474 -0.000000153 0.000000392 6 7 0.000000433 -0.000000333 0.000000420 7 7 0.000000828 -0.000000342 0.000000511 8 7 -0.000000179 -0.000000005 -0.000000110 9 7 -0.000000485 -0.000001795 -0.000000932 10 6 0.000000680 -0.000000600 0.000000366 11 6 0.000000707 -0.000000063 0.000000569 12 6 0.000000349 0.000000125 0.000000347 13 6 0.000000083 0.000000328 0.000000130 14 6 -0.000000091 0.000000550 0.000000073 15 6 -0.000000394 0.000000689 -0.000000139 16 6 -0.000000158 0.000000352 -0.000000099 17 6 -0.000000071 0.000000051 -0.000000102 18 6 -0.000000185 -0.000000177 -0.000000084 19 6 -0.000000396 -0.000001563 -0.000000759 20 6 -0.000000241 -0.000000495 -0.000000407 21 6 -0.000000162 -0.000000743 -0.000000337 22 6 -0.000000225 -0.000001060 -0.000000487 23 6 -0.000000425 -0.000001143 -0.000000666 24 6 -0.000000439 -0.000000962 -0.000000659 25 6 -0.000000358 -0.000000637 -0.000000476 26 6 0.000000071 0.000000509 0.000000240 27 6 -0.000000059 0.000000431 0.000000095 28 6 -0.000000045 0.000000640 0.000000156 29 6 0.000000094 0.000000924 0.000000339 30 6 0.000000219 0.000001031 0.000000447 31 6 0.000000246 0.000000798 0.000000402 32 1 0.000000703 -0.000000842 0.000000361 33 1 0.000000721 0.000000211 0.000000639 34 1 -0.000000091 -0.000000088 -0.000000163 35 1 0.000000016 0.000000725 0.000000234 36 1 -0.000000107 0.000000027 -0.000000084 37 1 -0.000000088 -0.000000592 -0.000000211 38 1 -0.000000187 -0.000001190 -0.000000502 39 1 -0.000000521 -0.000001098 -0.000000767 40 1 -0.000000412 -0.000000504 -0.000000503 41 1 -0.000000147 0.000000194 -0.000000069 42 1 0.000000096 0.000001073 0.000000397 43 1 0.000000308 0.000001254 0.000000616 44 1 0.000000495 0.000000362 0.000000517 45 1 0.000000366 0.000000019 0.000000288 46 1 -0.000000517 0.000000478 -0.000000300 47 1 -0.000000519 0.000000830 -0.000000195 48 1 -0.000000398 0.000000867 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 83 DE= -2.91D-11 DEPred=-4.13D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00228 0.00259 0.00393 0.00429 0.00617 Eigenvalues --- 0.00867 0.00989 0.01226 0.01530 0.01658 Eigenvalues --- 0.01821 0.01937 0.02036 0.02114 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02225 0.02233 Eigenvalues --- 0.02238 0.02240 0.02260 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02334 0.02348 0.02449 Eigenvalues --- 0.02511 0.02670 0.03084 0.03299 0.04382 Eigenvalues --- 0.04776 0.04936 0.05205 0.05361 0.05530 Eigenvalues --- 0.05611 0.05976 0.06702 0.06894 0.07259 Eigenvalues --- 0.07548 0.08517 0.08630 0.09544 0.12510 Eigenvalues --- 0.15106 0.15494 0.15762 0.15884 0.15982 Eigenvalues --- 0.15984 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16028 0.16043 0.16270 0.17322 0.17614 Eigenvalues --- 0.18925 0.19320 0.21161 0.22006 0.22075 Eigenvalues --- 0.22219 0.22883 0.23108 0.23349 0.23578 Eigenvalues --- 0.23757 0.24141 0.24523 0.24859 0.25001 Eigenvalues --- 0.25005 0.25233 0.25788 0.26075 0.26778 Eigenvalues --- 0.27540 0.29145 0.29592 0.30242 0.30480 Eigenvalues --- 0.32715 0.33421 0.34033 0.34498 0.34682 Eigenvalues --- 0.34730 0.34767 0.34961 0.35107 0.35512 Eigenvalues --- 0.35532 0.35579 0.35602 0.35606 0.35661 Eigenvalues --- 0.35862 0.35958 0.36051 0.36318 0.36542 Eigenvalues --- 0.38581 0.40364 0.40830 0.42707 0.42872 Eigenvalues --- 0.43325 0.43679 0.45949 0.46081 0.46317 Eigenvalues --- 0.47051 0.47270 0.47577 0.47751 0.48114 Eigenvalues --- 0.48408 0.48757 0.49864 0.51418 0.52363 Eigenvalues --- 0.52753 0.53002 0.54029 0.55683 0.59861 Eigenvalues --- 0.64157 0.67000 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.10657344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68186 0.31814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 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-0.00000 0.00000 -0.00000 0.00022 D115 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.890987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926564 6.672187 2 9 0 -1.993571 10.817260 2.821841 3 9 0 2.363519 9.382164 -0.058475 4 8 0 1.085024 8.419784 4.465492 5 7 0 1.126409 11.195074 5.090716 6 7 0 2.138388 10.916514 5.943553 7 7 0 2.709345 12.614105 4.570783 8 7 0 -0.491442 7.381737 6.489789 9 7 0 3.767699 4.254674 11.992285 10 6 0 3.059582 11.790668 5.592816 11 6 0 1.488284 12.206416 4.283103 12 6 0 -0.102279 10.427907 5.114149 13 6 0 -0.055355 9.191508 4.177612 14 6 0 -1.350366 8.337807 4.372579 15 6 0 -1.366118 7.115856 3.443470 16 6 0 -1.476990 7.878974 5.802320 17 6 0 -2.193318 7.229864 8.033590 18 6 0 -0.873919 7.013859 7.765436 19 6 0 2.984743 4.723096 11.280302 20 6 0 0.121511 6.431388 8.682720 21 6 0 -0.114428 6.372584 10.060448 22 6 0 0.817928 5.811130 10.914692 23 6 0 2.013828 5.303042 10.398443 24 6 0 2.264780 5.363776 9.025180 25 6 0 1.323261 5.924401 8.178962 26 6 0 0.067492 9.650292 2.727966 27 6 0 1.176725 9.297956 1.963405 28 6 0 1.279840 9.738280 0.655704 29 6 0 0.315422 10.527906 0.056546 30 6 0 -0.796429 10.886773 0.807896 31 6 0 -0.896780 10.445725 2.113914 32 1 0 4.015587 11.841420 6.094857 33 1 0 0.838774 12.610014 3.519903 34 1 0 0.919194 7.979469 5.321640 35 1 0 -2.207801 8.972062 4.139027 36 1 0 -2.743537 7.004376 8.934273 37 1 0 -1.027673 6.783454 10.475226 38 1 0 0.628457 5.771575 11.980921 39 1 0 3.192470 4.969996 8.626584 40 1 0 1.512546 5.966367 7.113638 41 1 0 1.953103 8.681975 2.395783 42 1 0 0.435082 10.851228 -0.970229 43 1 0 -1.586104 11.502932 0.395119 44 1 0 -0.929086 11.081870 4.838017 45 1 0 -0.242564 10.104484 6.144841 46 1 0 -0.482483 6.499397 3.616560 47 1 0 -2.255755 6.510077 3.627330 48 1 0 -1.374974 7.425230 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914180 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798646 0.000000 5 N 5.479532 3.876185 5.597433 2.845146 0.000000 6 N 5.970073 5.179577 6.199133 3.086730 1.352415 7 N 7.663403 5.329621 5.656418 4.499092 2.188530 8 N 2.551466 5.245289 7.418375 2.767773 4.372229 9 N 9.342498 12.663207 13.171322 9.010966 10.137910 10 C 7.248532 5.844671 6.182434 4.066030 2.084225 11 C 6.630761 4.023476 5.252784 3.812410 1.343877 12 C 4.117085 2.997208 5.824927 2.421364 1.448713 13 C 4.044899 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875191 2.438540 3.848910 15 C 3.698381 3.805327 5.595531 2.958522 5.056296 16 C 1.734964 4.217065 7.166450 2.939983 4.275579 17 C 1.718592 6.330217 9.533031 4.989465 5.950124 18 C 2.540229 6.337083 8.792239 4.087018 5.351448 19 C 8.188028 11.552835 12.274392 7.982234 9.146085 20 C 3.985085 7.619669 9.494323 4.760997 6.050208 21 C 4.700175 8.699641 10.843911 6.077273 7.035219 22 C 6.072747 9.922707 11.642660 6.961939 7.937298 23 C 6.758697 10.191700 11.229811 6.765846 7.979694 24 C 6.291635 9.292764 9.933276 5.614424 7.126003 25 C 4.977401 7.977480 8.994089 4.480352 6.111956 26 C 5.272509 2.370360 3.620481 2.359771 3.015003 27 C 6.427278 3.618835 2.345969 2.653306 3.658096 28 C 7.589749 4.070819 1.345819 4.036195 4.670667 29 C 7.834298 3.614143 2.349607 4.947249 5.142537 30 C 6.921653 2.343918 3.605512 4.796239 4.704775 31 C 5.608290 1.357258 4.059555 3.682649 3.676434 32 H 8.034983 6.918924 6.829404 4.790681 3.126245 33 H 6.814294 3.423950 5.054568 4.302651 2.133599 34 H 4.124324 4.773495 5.744499 0.976916 3.230538 35 H 2.846439 2.277198 6.219660 3.354741 4.118792 36 H 2.454006 7.243091 10.611570 6.052377 6.878325 37 H 4.423929 8.705105 11.367161 6.577079 7.286659 38 H 6.769688 10.780664 12.688335 7.981424 8.782779 39 H 7.115335 9.735531 9.776740 5.801470 7.451346 40 H 4.919011 7.365021 7.989432 3.635203 5.619669 41 H 6.570230 4.507461 2.584973 2.259646 3.776474 42 H 8.865950 4.503254 2.590041 5.990109 6.109928 43 H 7.357149 2.554438 4.505876 5.762696 5.431495 44 H 4.185168 2.295237 6.140512 3.358886 2.074062 45 H 3.535623 3.823141 6.767167 2.724137 2.043197 46 H 4.195016 4.643157 5.469549 2.620238 5.177939 47 H 3.434870 4.389690 6.570520 3.938312 5.960682 48 H 4.593022 3.474044 4.882163 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439486 6.426920 0.000000 9 N 9.144503 11.228486 7.628648 0.000000 10 C 1.317482 1.358406 5.731754 9.911904 0.000000 11 C 2.200812 1.319075 5.662712 11.307406 2.087384 12 C 2.438696 3.602768 3.364965 10.019695 3.476148 13 C 3.302530 4.417275 2.968435 10.002859 4.296658 14 C 4.614011 5.899768 2.476772 10.046218 5.732266 15 C 5.742559 6.936207 3.180537 10.374232 6.786780 16 C 4.724146 6.439219 1.300447 8.885830 5.993807 17 C 6.059977 8.063323 2.302774 7.749629 7.372331 18 C 5.255851 7.376201 1.381629 6.857403 6.558248 19 C 8.219223 10.361539 6.488547 1.157307 9.072137 20 C 5.629137 7.863262 2.467351 5.383864 6.848478 21 C 6.532328 8.778764 3.729629 4.825811 7.706472 22 C 7.247123 9.492266 4.874528 3.504984 8.312776 23 C 7.167470 9.375340 5.086740 2.591423 8.141065 24 C 6.351795 8.520948 4.254073 3.506079 7.329240 25 C 5.530161 7.726080 2.875809 4.827494 6.641991 26 C 4.028887 4.377162 4.428326 11.341598 4.662744 27 C 4.402965 4.488228 5.190648 11.520689 4.788673 28 C 5.485133 5.063763 6.536612 12.836567 5.635145 29 C 6.175036 5.519187 7.206666 13.918819 6.306763 30 C 5.915151 5.425260 6.682978 13.780659 6.211385 31 C 4.909177 4.872597 5.357295 12.556620 5.437318 32 H 2.098146 2.150840 6.352799 9.612483 1.081002 33 H 3.229708 2.145554 6.158293 12.254451 3.146472 34 H 3.240285 5.024766 1.926591 8.153870 4.379502 35 H 5.091813 6.134265 3.316791 10.937734 6.148444 36 H 6.934149 8.957847 3.345121 7.701201 8.231046 37 H 6.902332 9.100782 4.065611 5.629546 8.100357 38 H 8.074658 10.298565 5.830894 3.486539 9.107564 39 H 6.608390 8.666910 4.894241 3.488627 7.466122 40 H 5.124913 7.217399 2.531487 5.640639 6.215199 41 H 4.196924 4.556772 4.942400 10.723181 4.594485 42 H 7.120807 6.243622 8.279353 14.921382 7.130505 43 H 6.708267 6.092762 7.438249 14.686549 6.977195 44 H 3.264805 3.956935 4.075643 10.947783 4.120872 45 H 2.523657 4.182059 2.755772 9.192121 3.748615 46 H 5.638686 6.963329 3.005669 9.656894 6.667035 47 H 6.640035 7.924738 3.473653 10.551840 7.746004 48 H 6.091836 6.952064 4.187248 11.338786 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896304 3.918946 2.562303 1.535141 0.000000 16 C 5.461467 2.976654 2.526552 1.506891 2.481696 17 C 7.237846 4.808644 4.825712 3.916773 4.665454 18 C 6.683509 4.390954 4.276060 3.673054 4.351099 19 C 10.353755 8.949637 8.925083 8.920535 9.277458 20 C 7.387533 5.362550 5.286354 4.937426 5.489197 21 C 8.365404 6.396223 6.523617 6.143411 6.775218 22 C 9.237263 7.470456 7.588006 7.340629 7.892498 23 C 9.237432 7.659368 7.622364 7.539140 7.942417 24 C 8.361337 6.822357 6.597990 6.600063 6.885397 25 C 7.393826 5.630880 5.346529 5.240359 5.574694 26 C 3.312231 2.515428 1.525467 2.537261 2.998425 27 C 3.733257 3.583270 2.536151 3.621076 3.663086 28 C 4.392399 4.718429 3.805988 4.763872 4.652939 29 C 4.696465 5.075807 4.348174 5.118547 5.093223 30 C 4.363306 4.385911 3.844229 4.417130 4.635796 31 C 3.673410 3.103701 2.557324 3.122600 3.616079 32 H 3.130963 4.462805 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594194 4.875565 5.920571 34 H 4.389704 2.661072 1.930695 2.485966 3.081558 35 H 4.913537 2.739264 2.163947 1.091797 2.153540 36 H 8.161061 5.769762 5.885210 4.952577 5.662034 37 H 8.607029 6.548247 6.812053 6.305747 7.047740 38 H 10.069899 8.328743 8.547232 8.269713 8.869808 39 H 8.610218 7.278830 6.939949 7.076445 7.228424 40 H 6.852060 5.148879 4.634662 4.618809 4.803974 41 H 4.024888 3.829150 2.732845 3.865111 3.816754 42 H 5.526596 6.122712 5.430972 6.168525 6.056242 43 H 5.006314 5.062278 4.689683 5.088593 5.346707 44 H 2.723273 1.089737 2.184722 2.814958 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182306 46 H 6.074395 4.221435 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226557 0.000000 21 C 4.717779 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753890 2.487071 3.717790 1.398217 26 C 3.869709 6.254549 5.763085 10.292233 6.769296 27 C 4.877804 7.244400 6.563978 10.535788 7.381048 28 C 6.127380 8.531599 7.912613 11.871851 8.758439 29 C 6.575979 8.989109 8.555118 12.914867 9.551437 30 C 5.869777 8.217964 7.963217 12.726329 9.094279 31 C 4.530915 6.860418 6.611954 11.482045 7.765374 32 H 6.779008 7.973433 7.071312 8.866905 7.150476 33 H 5.740638 7.649376 7.230133 11.270867 8.083598 34 H 2.445986 4.195750 3.181163 7.097613 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820591 2.742188 2.723910 4.581779 2.158160 38 H 6.859238 5.066601 4.644428 2.672500 3.401540 39 H 6.184050 5.870721 4.631897 2.673262 3.401413 40 H 3.783509 4.021961 2.686502 4.590662 2.147846 41 H 4.900494 7.147469 6.293477 9.781190 6.924266 42 H 7.639223 10.054428 9.630718 13.933064 10.621334 43 H 6.510207 8.773486 8.659132 13.614185 9.865133 44 H 3.389486 5.162161 5.012139 9.861799 6.124743 45 H 2.567883 3.954270 3.546393 8.108502 4.479399 46 H 2.769444 4.792775 4.198936 8.597083 5.102490 47 H 2.685319 4.465100 4.391719 9.445851 5.586999 48 H 3.436883 5.698988 5.407390 10.257721 6.537343 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073302 9.029011 7.928253 6.721055 27 C 8.705571 9.613128 9.370696 8.156610 7.073577 28 C 10.085688 10.994667 10.729913 9.494973 8.434866 29 C 10.841104 11.849043 11.710620 10.531126 9.390508 30 C 10.317594 11.424343 11.447890 10.363312 9.135142 31 C 8.963814 10.093235 10.176063 9.142607 7.883892 32 H 7.917771 8.355850 8.079497 7.322020 6.826655 33 H 9.088060 10.045305 10.103806 9.211380 8.163270 34 H 5.109477 5.999515 5.842552 4.729552 3.542720 35 H 6.797259 8.065740 8.394293 7.543090 6.170714 36 H 2.929103 4.246166 5.260310 5.270966 4.275007 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267712 9.061026 8.686970 7.420006 6.437863 42 H 11.917887 12.915127 12.748392 11.548511 10.429294 43 H 11.041054 12.199893 12.307097 11.269272 10.008627 44 H 7.079182 8.231569 8.542478 7.773655 6.544804 45 H 5.410681 6.504538 6.799873 6.087482 4.905359 46 H 6.455636 7.444965 7.325078 6.171730 4.940328 47 H 6.781533 7.939881 8.095323 7.133445 5.819770 48 H 7.837393 8.942281 8.944830 7.837699 6.554653 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441420 7.202620 7.212406 33 H 3.159429 3.675136 4.079833 4.074790 3.605334 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036650 4.988413 5.045191 4.093228 36 H 7.308968 8.319974 9.601901 10.029284 9.214241 37 H 8.332958 9.145118 10.510882 11.152297 10.504664 38 H 10.048697 10.634217 12.017470 12.841783 12.370611 39 H 8.152568 8.197098 9.483123 10.611943 10.585436 40 H 5.907081 6.143057 7.482405 8.487832 8.324910 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984995 4.916944 4.971734 4.037021 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319671 3.649359 4.728934 5.435002 5.218833 47 H 4.008402 4.724704 5.634917 5.958557 5.406875 48 H 2.672287 3.194732 3.928170 4.238159 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010008 4.969373 0.000000 35 H 2.826931 7.126643 4.785355 3.487393 0.000000 36 H 7.859434 8.783225 8.577385 5.236175 5.210872 37 H 9.129124 8.378850 9.263311 5.637393 6.806624 38 H 11.024148 9.108315 10.881052 7.021777 8.932121 39 H 9.440363 7.369100 9.486198 5.014716 8.081933 40 H 7.132092 6.466790 7.583333 2.759693 5.632361 41 H 3.363346 5.283851 4.234958 3.181685 4.520639 42 H 3.383818 7.982226 4.839171 6.933179 6.051494 43 H 2.132395 7.998783 4.107303 6.554534 4.561650 44 H 2.797581 5.158135 2.682905 3.643476 2.564173 45 H 4.097904 4.599054 3.786459 2.557935 3.027842 46 H 4.243006 7.410249 6.252575 2.657557 3.060027 47 H 4.430188 8.593116 6.840824 3.887171 2.515055 48 H 3.071193 7.888895 5.748345 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316794 0.000000 38 H 4.708738 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744093 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818550 10.104454 7.357833 5.461389 42 H 11.090584 12.234577 13.913035 11.588395 9.506403 43 H 9.720793 11.144231 13.114249 11.544308 9.240870 44 H 6.057846 7.089726 9.035831 8.288273 6.108059 45 H 4.862763 5.513426 7.320697 6.657438 4.598151 46 H 5.800469 6.886161 8.469146 6.398804 4.061257 47 H 5.352187 6.962514 8.868289 7.552983 5.162369 48 H 6.692189 8.111069 9.929699 8.105358 5.719464 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510910 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490849 6.388975 6.052357 4.763451 4.409809 47 H 4.893704 6.871953 5.985334 4.911934 4.828101 48 H 3.557458 5.133451 4.547522 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714821203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000002 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2653 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2601 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000484 0.000000099 2 9 0.000000319 0.000000915 0.000000533 3 9 -0.000000128 0.000000528 0.000000021 4 8 -0.000000087 0.000000045 -0.000000058 5 7 0.000000526 -0.000000060 0.000000434 6 7 0.000000559 -0.000000517 0.000000211 7 7 0.000000768 -0.000000263 0.000000663 8 7 -0.000000165 -0.000000020 -0.000000160 9 7 -0.000000482 -0.000001811 -0.000000914 10 6 0.000000675 -0.000000600 0.000000377 11 6 0.000000663 -0.000000048 0.000000557 12 6 0.000000348 0.000000111 0.000000337 13 6 0.000000083 0.000000328 0.000000106 14 6 -0.000000103 0.000000487 0.000000084 15 6 -0.000000374 0.000000700 -0.000000135 16 6 -0.000000113 0.000000308 0.000000020 17 6 -0.000000112 0.000000081 -0.000000110 18 6 -0.000000175 -0.000000155 -0.000000184 19 6 -0.000000466 -0.000001509 -0.000000837 20 6 -0.000000226 -0.000000499 -0.000000358 21 6 -0.000000165 -0.000000702 -0.000000343 22 6 -0.000000177 -0.000001040 -0.000000515 23 6 -0.000000369 -0.000001183 -0.000000633 24 6 -0.000000442 -0.000001010 -0.000000596 25 6 -0.000000369 -0.000000663 -0.000000498 26 6 0.000000044 0.000000519 0.000000230 27 6 -0.000000032 0.000000427 0.000000066 28 6 -0.000000049 0.000000625 0.000000184 29 6 0.000000107 0.000000927 0.000000328 30 6 0.000000211 0.000001030 0.000000459 31 6 0.000000197 0.000000821 0.000000427 32 1 0.000000711 -0.000000858 0.000000342 33 1 0.000000685 0.000000244 0.000000670 34 1 -0.000000121 -0.000000118 -0.000000112 35 1 0.000000003 0.000000742 0.000000215 36 1 -0.000000113 0.000000041 -0.000000082 37 1 -0.000000068 -0.000000573 -0.000000219 38 1 -0.000000184 -0.000001161 -0.000000492 39 1 -0.000000548 -0.000001118 -0.000000774 40 1 -0.000000431 -0.000000522 -0.000000504 41 1 -0.000000144 0.000000191 -0.000000078 42 1 0.000000098 0.000001078 0.000000391 43 1 0.000000312 0.000001254 0.000000617 44 1 0.000000471 0.000000361 0.000000501 45 1 0.000000371 0.000000010 0.000000314 46 1 -0.000000529 0.000000480 -0.000000303 47 1 -0.000000523 0.000000827 -0.000000195 48 1 -0.000000402 0.000000870 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 84 DE= -1.46D-11 DEPred=-2.89D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00233 0.00279 0.00385 0.00423 0.00470 Eigenvalues --- 0.00857 0.00994 0.01225 0.01517 0.01647 Eigenvalues --- 0.01821 0.01936 0.02008 0.02117 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02225 0.02233 Eigenvalues --- 0.02238 0.02240 0.02259 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02330 0.02348 0.02441 Eigenvalues --- 0.02514 0.02640 0.03088 0.03293 0.04396 Eigenvalues --- 0.04792 0.04956 0.05193 0.05408 0.05533 Eigenvalues --- 0.05612 0.05966 0.06704 0.06901 0.07273 Eigenvalues --- 0.07422 0.08515 0.08641 0.09552 0.12620 Eigenvalues --- 0.15095 0.15539 0.15772 0.15875 0.15982 Eigenvalues --- 0.15992 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16030 0.16043 0.16261 0.17338 0.17627 Eigenvalues --- 0.19053 0.19307 0.20946 0.22002 0.22124 Eigenvalues --- 0.22221 0.22842 0.23100 0.23369 0.23585 Eigenvalues --- 0.23756 0.24162 0.24519 0.24857 0.25000 Eigenvalues --- 0.25001 0.25227 0.25788 0.26066 0.26862 Eigenvalues --- 0.27629 0.29170 0.29598 0.30214 0.30548 Eigenvalues --- 0.32748 0.33400 0.34028 0.34538 0.34678 Eigenvalues --- 0.34725 0.34841 0.34971 0.35094 0.35510 Eigenvalues --- 0.35533 0.35578 0.35603 0.35605 0.35659 Eigenvalues --- 0.35861 0.35959 0.36056 0.36317 0.36548 Eigenvalues --- 0.38646 0.40406 0.40954 0.42733 0.43019 Eigenvalues --- 0.43301 0.43722 0.45855 0.46103 0.46376 Eigenvalues --- 0.47127 0.47276 0.47597 0.47767 0.48120 Eigenvalues --- 0.48417 0.48773 0.49967 0.51384 0.52387 Eigenvalues --- 0.52749 0.53011 0.54033 0.55675 0.59912 Eigenvalues --- 0.64266 0.67070 1.30442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.73751202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32790140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84484 0.00000 0.00000 0.00000 0.00000 -0.84484 D7 -2.94323 0.00000 0.00000 0.00000 0.00000 -2.94323 D8 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.076875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926578 6.672190 2 9 0 -1.993566 10.817257 2.821844 3 9 0 2.363526 9.382173 -0.058474 4 8 0 1.085029 8.419776 4.465489 5 7 0 1.126405 11.195076 5.090711 6 7 0 2.138405 10.916509 5.943521 7 7 0 2.709312 12.614140 4.570780 8 7 0 -0.491441 7.381727 6.489787 9 7 0 3.767687 4.254659 11.992291 10 6 0 3.059581 11.790683 5.592786 11 6 0 1.488251 12.206442 4.283115 12 6 0 -0.102275 10.427897 5.114152 13 6 0 -0.055350 9.191501 4.177611 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366111 7.115848 3.443468 16 6 0 -1.476986 7.878970 5.802318 17 6 0 -2.193314 7.229878 8.033594 18 6 0 -0.873918 7.013859 7.765438 19 6 0 2.984733 4.723084 11.280306 20 6 0 0.121510 6.431385 8.682722 21 6 0 -0.114423 6.372599 10.060452 22 6 0 0.817931 5.811142 10.914697 23 6 0 2.013822 5.303033 10.398447 24 6 0 2.264767 5.363749 9.025181 25 6 0 1.323250 5.924378 8.178963 26 6 0 0.067497 9.650290 2.727967 27 6 0 1.176731 9.297957 1.963406 28 6 0 1.279847 9.738285 0.655706 29 6 0 0.315428 10.527912 0.056550 30 6 0 -0.796424 10.886775 0.807900 31 6 0 -0.896775 10.445724 2.113917 32 1 0 4.015595 11.841435 6.094809 33 1 0 0.838720 12.610050 3.519938 34 1 0 0.919199 7.979458 5.321635 35 1 0 -2.207795 8.972055 4.139023 36 1 0 -2.743533 7.004400 8.934280 37 1 0 -1.027660 6.783485 10.475230 38 1 0 0.628466 5.771601 11.980927 39 1 0 3.192450 4.969953 8.626585 40 1 0 1.512531 5.966331 7.113637 41 1 0 1.953110 8.681976 2.395782 42 1 0 0.435088 10.851237 -0.970224 43 1 0 -1.586099 11.502935 0.395124 44 1 0 -0.929090 11.081854 4.838029 45 1 0 -0.242550 10.104470 6.144845 46 1 0 -0.482475 6.499390 3.616560 47 1 0 -2.255748 6.510069 3.627327 48 1 0 -1.374965 7.425222 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479520 3.876174 5.597427 2.845155 0.000000 6 N 5.970077 5.179565 6.199097 3.086723 1.352415 7 N 7.663389 5.329599 5.656427 4.499119 2.188530 8 N 2.551467 5.245288 7.418379 2.767776 4.372239 9 N 9.342498 12.663207 13.171332 9.010971 10.137927 10 C 7.248532 5.844653 6.182406 4.066039 2.084225 11 C 6.630739 4.023456 5.252808 3.812439 1.343877 12 C 4.117069 2.997208 5.824927 2.421365 1.448712 13 C 4.044893 2.870168 4.881776 1.406733 2.498922 14 C 2.846838 2.994360 5.875192 2.438540 3.848911 15 C 3.698390 3.805331 5.595535 2.958520 5.056298 16 C 1.734964 4.217062 7.166452 2.939984 4.275581 17 C 1.718592 6.330207 9.533033 4.989465 5.950117 18 C 2.540229 6.337078 8.792243 4.087020 5.351451 19 C 8.188028 11.552834 12.274402 7.982239 9.146100 20 C 3.985085 7.619666 9.494329 4.761000 6.050215 21 C 4.700175 8.699632 10.843912 6.077271 7.035216 22 C 6.072747 9.922699 11.642663 6.961939 7.937299 23 C 6.758697 10.191699 11.229820 6.765850 7.979707 24 C 6.291635 9.292768 9.933291 5.614435 7.126029 25 C 4.977401 7.977484 8.994102 4.480362 6.111980 26 C 5.272505 2.370360 3.620481 2.359771 3.014998 27 C 6.427277 3.618835 2.345969 2.653306 3.658091 28 C 7.589748 4.070819 1.345819 4.036195 4.670659 29 C 7.834294 3.614143 2.349607 4.947249 5.142526 30 C 6.921647 2.343918 3.605512 4.796239 4.704763 31 C 5.608283 1.357258 4.059555 3.682649 3.676424 32 H 8.034989 6.918905 6.829362 4.790684 3.126245 33 H 6.814261 3.423928 5.054626 4.302689 2.133598 34 H 4.124324 4.773495 5.744498 0.976916 3.230550 35 H 2.846437 2.277197 6.219659 3.354741 4.118790 36 H 2.454006 7.243079 10.611573 6.052377 6.878314 37 H 4.423929 8.705091 11.367156 6.577073 7.286644 38 H 6.769688 10.780653 12.688334 7.981421 8.782773 39 H 7.115334 9.735540 9.776760 5.801484 7.451382 40 H 4.919010 7.365031 7.989452 3.635222 5.619706 41 H 6.570231 4.507461 2.584973 2.259646 3.776474 42 H 8.865946 4.503254 2.590041 5.990109 6.109917 43 H 7.357141 2.554438 4.505876 5.762696 5.431482 44 H 4.185137 2.295239 6.140519 3.358887 2.074061 45 H 3.535613 3.823147 6.767164 2.724132 2.043198 46 H 4.195026 4.643161 5.469555 2.620235 5.177942 47 H 3.434884 4.389694 6.570525 3.938310 5.960683 48 H 4.593028 3.474050 4.882167 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426940 0.000000 9 N 9.144530 11.228531 7.628648 0.000000 10 C 1.317482 1.358406 5.731776 9.911949 0.000000 11 C 2.200812 1.319075 5.662726 11.307434 2.087383 12 C 2.438697 3.602767 3.364963 10.019694 3.476148 13 C 3.302522 4.417284 2.968436 10.002861 4.296657 14 C 4.614011 5.899773 2.476772 10.046218 5.732268 15 C 5.742553 6.936218 3.180534 10.374230 6.786781 16 C 4.724154 6.439225 1.300447 8.885830 5.993817 17 C 6.059987 8.063318 2.302774 7.749628 7.372339 18 C 5.255868 7.376213 1.381629 6.857402 6.558267 19 C 8.219249 10.361581 6.488547 1.157307 9.072180 20 C 5.629158 7.863285 2.467351 5.383864 6.848506 21 C 6.532341 8.778771 3.729628 4.825811 7.706489 22 C 7.247139 9.492281 4.874527 3.504983 8.312800 23 C 7.167496 9.375377 5.086740 2.591422 8.141105 24 C 6.351830 8.521002 4.254073 3.506078 7.329294 25 C 5.530194 7.726129 2.875810 4.827494 6.642039 26 C 4.028866 4.377162 4.428328 11.341602 4.662728 27 C 4.402936 4.488237 5.190652 11.520696 4.788654 28 C 5.485100 5.063765 6.536615 12.836575 5.635118 29 C 6.175005 5.519176 7.206668 13.918826 6.306733 30 C 5.915125 5.425241 6.682980 13.780663 6.211357 31 C 4.909157 4.872583 5.357296 12.556622 5.437297 32 H 2.098146 2.150840 6.352824 9.612540 1.081002 33 H 3.229708 2.145554 6.158303 12.254475 3.146472 34 H 3.240289 5.024795 1.926595 8.153874 4.379520 35 H 5.091815 6.134260 3.316792 10.937734 6.148443 36 H 6.934159 8.957837 3.345121 7.701200 8.231052 37 H 6.902337 9.100771 4.065609 5.629546 8.100360 38 H 8.074668 10.298570 5.830893 3.486539 9.107580 39 H 6.608432 8.666982 4.894242 3.488627 7.466187 40 H 5.124954 7.217463 2.531489 5.640639 6.215258 41 H 4.196895 4.556794 4.942404 10.723190 4.594473 42 H 7.120774 6.243609 8.279355 14.921389 7.130472 43 H 6.708244 6.092736 7.438249 14.686552 6.977165 44 H 3.264809 3.956929 4.075633 10.947774 4.120872 45 H 2.523665 4.182058 2.755769 9.192112 3.748620 46 H 5.638679 6.963347 3.005667 9.656892 6.667039 47 H 6.640033 7.924746 3.473650 10.551836 7.746007 48 H 6.091825 6.952072 4.187246 11.338785 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388762 1.551769 0.000000 14 C 4.799179 2.544830 1.563288 0.000000 15 C 5.896316 3.918946 2.562302 1.535141 0.000000 16 C 5.461468 2.976648 2.526551 1.506891 2.481697 17 C 7.237832 4.808629 4.825708 3.916773 4.665461 18 C 6.683512 4.390946 4.276058 3.673054 4.351101 19 C 10.353782 8.949635 8.925084 8.920535 9.277456 20 C 7.387544 5.362544 5.286354 4.937426 5.489197 21 C 8.365400 6.396208 6.523612 6.143410 6.775221 22 C 9.237266 7.470444 7.588002 7.340628 7.892500 23 C 9.237454 7.659365 7.622365 7.539141 7.942416 24 C 8.361376 6.822363 6.597997 6.600065 6.885394 25 C 7.393861 5.630886 5.346536 5.240361 5.574690 26 C 3.312241 2.515428 1.525467 2.537262 2.998428 27 C 3.733280 3.583270 2.536151 3.621077 3.663090 28 C 4.392417 4.718429 3.805988 4.763873 4.652944 29 C 4.696470 5.075807 4.348174 5.118548 5.093228 30 C 4.363299 4.385911 3.844229 4.417130 4.635801 31 C 3.673404 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222106 6.635889 7.636985 33 H 1.080384 2.861604 3.594214 4.875570 5.920589 34 H 4.389731 2.661073 1.930695 2.485965 3.081554 35 H 4.913531 2.739265 2.163947 1.091797 2.153539 36 H 8.161040 5.769745 5.885205 4.952577 5.662042 37 H 8.607007 6.548224 6.812043 6.305744 7.047744 38 H 10.069892 8.328726 8.547225 8.269711 8.869810 39 H 8.610273 7.278843 6.939959 7.076447 7.228419 40 H 6.852112 5.148894 4.634676 4.618812 4.803968 41 H 4.024920 3.829150 2.732845 3.865113 3.816756 42 H 5.526600 6.122713 5.430973 6.168526 6.056247 43 H 5.006299 5.062279 4.689683 5.088593 5.346712 44 H 2.723264 1.089737 2.184721 2.814951 4.226700 45 H 3.298484 1.089316 2.176824 2.736659 4.182306 46 H 6.074414 4.221434 2.782925 2.168994 1.091234 47 H 6.848084 4.711419 3.512070 2.171571 1.091891 48 H 5.883479 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027353 2.501027 3.716680 1.399021 22 C 5.973187 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160552 3.753890 2.487071 3.717790 1.398217 26 C 3.869708 6.254546 5.763085 10.292237 6.769297 27 C 4.877805 7.244400 6.563980 10.535795 7.381052 28 C 6.127381 8.531599 7.912616 11.871858 8.758443 29 C 6.575979 8.989107 8.555119 12.914872 9.551439 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860412 6.611952 11.482047 7.765373 32 H 6.779021 7.973449 7.071338 8.866960 7.150513 33 H 5.740633 7.649351 7.230127 11.270888 8.083602 34 H 2.445987 4.195751 3.181166 7.097617 3.785464 35 H 2.120252 4.266506 4.331818 9.798675 5.703145 36 H 3.489727 1.079267 2.204936 6.597066 2.932592 37 H 4.820590 2.742189 2.723910 4.581779 2.158160 38 H 6.859237 5.066601 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783511 4.021959 2.686502 4.590662 2.147846 41 H 4.900497 7.147471 6.293481 9.781199 6.924271 42 H 7.639223 10.054426 9.630719 13.933070 10.621336 43 H 6.510206 8.773480 8.659129 13.614186 9.865132 44 H 3.389471 5.162133 5.012120 9.861790 6.124727 45 H 2.567880 3.954255 3.546382 8.108492 4.479388 46 H 2.769446 4.792783 4.198939 8.597081 5.102491 47 H 2.685320 4.465110 4.391721 9.445848 5.586999 48 H 3.436884 5.698993 5.407392 10.257720 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033785 9.073299 9.029014 7.928262 6.721064 27 C 8.705570 9.613128 9.370702 8.156622 7.073588 28 C 10.085687 10.994668 10.729920 9.494986 8.434878 29 C 10.841100 11.849042 11.710625 10.531137 9.390518 30 C 10.317588 11.424339 11.447892 10.363321 9.135150 31 C 8.963807 10.093230 10.176064 9.142614 7.883899 32 H 7.917799 8.355885 8.079548 7.322083 6.826711 33 H 9.088047 10.045300 10.103823 9.211416 8.163301 34 H 5.109477 5.999516 5.842557 4.729561 3.542730 35 H 6.797257 8.065739 8.394293 7.543092 6.170716 36 H 2.929105 4.246168 5.260309 5.270965 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267713 9.061028 8.686978 7.420020 6.437876 42 H 11.917885 12.915126 12.748398 11.548523 10.429305 43 H 11.041048 12.199888 12.307098 11.269279 10.008634 44 H 7.079157 8.231548 8.542467 7.773654 6.544802 45 H 5.410662 6.504520 6.799864 6.087480 4.905358 46 H 6.455639 7.444967 7.325077 6.171726 4.940324 47 H 6.781538 7.939883 8.095320 7.133437 5.819763 48 H 7.837395 8.942282 8.944829 7.837697 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632426 5.621114 6.441382 7.202580 7.212372 33 H 3.159459 3.675187 4.079883 4.074824 3.605346 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308964 8.319973 9.601901 10.029281 9.214234 37 H 8.332949 9.145112 10.510875 11.152288 10.504653 38 H 10.048691 10.634214 12.017467 12.841778 12.370604 39 H 8.152581 8.197115 9.483141 10.611959 10.585449 40 H 5.907096 6.143075 7.482423 8.487848 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737686 3.985000 4.916951 4.971742 4.037028 45 H 3.460847 4.488792 5.708102 6.128456 5.422338 46 H 3.319675 3.649364 4.728941 5.435008 5.218839 47 H 4.008405 4.724708 5.634922 5.958562 5.406880 48 H 2.672290 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475097 0.000000 33 H 3.110167 4.160921 0.000000 34 H 4.435052 5.010023 4.969403 0.000000 35 H 2.826930 7.126642 4.785345 3.487393 0.000000 36 H 7.859426 8.783240 8.577351 5.236176 5.210870 37 H 9.129112 8.378865 9.263279 5.637389 6.806621 38 H 11.024140 9.108343 10.881035 7.021775 8.932118 39 H 9.440375 7.369174 9.486251 5.014727 8.081935 40 H 7.132105 6.466853 7.583383 2.759709 5.632365 41 H 3.363346 5.283828 4.235015 3.181686 4.520638 42 H 3.383818 7.982181 4.839204 6.933179 6.051493 43 H 2.132395 7.998748 4.107300 6.554534 4.561648 44 H 2.797587 5.158136 2.682890 3.643474 2.564167 45 H 4.097907 4.599059 3.786451 2.557931 3.027850 46 H 4.243010 7.410250 6.252604 2.657550 3.060027 47 H 4.430192 8.593117 6.840835 3.887167 2.515056 48 H 3.071199 7.888886 5.748367 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282479 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818546 10.104453 7.357852 5.461410 42 H 11.090581 12.234569 13.913030 11.588412 9.506419 43 H 9.720784 11.144218 13.114241 11.544320 9.240882 44 H 6.057814 7.089692 9.035804 8.288280 6.108067 45 H 4.862746 5.513401 7.320675 6.657442 4.598159 46 H 5.800479 6.886167 8.469150 6.398797 4.061250 47 H 5.352199 6.962523 8.868294 7.552972 5.162357 48 H 6.692196 8.111072 9.929701 8.105354 5.719460 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970760 4.510917 0.000000 45 H 4.571639 7.186171 6.067958 1.770419 0.000000 46 H 3.490853 6.388981 6.052362 4.763447 4.409806 47 H 4.893707 6.871959 5.985338 4.911928 4.828103 48 H 3.557459 5.133458 4.547528 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712076626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 0.000003 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3094 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000422 0.000000019 2 9 0.000000348 0.000000886 0.000000470 3 9 -0.000000146 0.000000529 -0.000000001 4 8 -0.000000054 -0.000000031 -0.000000002 5 7 0.000000596 -0.000000110 0.000000458 6 7 0.000000295 -0.000000059 0.000000269 7 7 0.000001057 -0.000000325 0.000000394 8 7 -0.000000233 0.000000055 -0.000000037 9 7 -0.000000697 -0.000001685 -0.000001137 10 6 0.000000643 -0.000000765 0.000000612 11 6 0.000000516 -0.000000310 0.000000637 12 6 0.000000428 0.000000059 0.000000387 13 6 0.000000030 0.000000597 0.000000064 14 6 -0.000000058 0.000000480 0.000000154 15 6 -0.000000350 0.000000710 -0.000000113 16 6 -0.000000179 0.000000333 0.000000012 17 6 -0.000000190 0.000000079 -0.000000030 18 6 -0.000000030 -0.000000153 -0.000000399 19 6 0.000000141 -0.000001857 -0.000000259 20 6 -0.000000221 -0.000000538 -0.000000232 21 6 -0.000000189 -0.000000658 -0.000000491 22 6 -0.000000419 -0.000000959 -0.000000465 23 6 -0.000000592 -0.000001065 -0.000000777 24 6 -0.000000451 -0.000000912 -0.000000957 25 6 -0.000000424 -0.000000663 -0.000000486 26 6 0.000000061 0.000000465 0.000000196 27 6 -0.000000067 0.000000421 0.000000093 28 6 -0.000000025 0.000000570 0.000000280 29 6 0.000000106 0.000000951 0.000000238 30 6 0.000000214 0.000001024 0.000000459 31 6 0.000000146 0.000000802 0.000000574 32 1 0.000000730 -0.000000783 0.000000342 33 1 0.000000729 0.000000250 0.000000545 34 1 -0.000000097 -0.000000093 -0.000000109 35 1 -0.000000046 0.000000743 0.000000187 36 1 -0.000000085 -0.000000015 -0.000000084 37 1 -0.000000069 -0.000000610 -0.000000210 38 1 -0.000000168 -0.000001224 -0.000000429 39 1 -0.000000469 -0.000001125 -0.000000742 40 1 -0.000000415 -0.000000500 -0.000000486 41 1 -0.000000148 0.000000216 -0.000000080 42 1 0.000000087 0.000001076 0.000000393 43 1 0.000000294 0.000001267 0.000000606 44 1 0.000000492 0.000000382 0.000000480 45 1 0.000000391 -0.000000010 0.000000266 46 1 -0.000000551 0.000000473 -0.000000318 47 1 -0.000000540 0.000000813 -0.000000200 48 1 -0.000000390 0.000000847 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000115 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 85 DE= -2.73D-11 DEPred=-1.08D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00306 0.00356 0.00434 0.00587 Eigenvalues --- 0.00860 0.00998 0.01199 0.01521 0.01663 Eigenvalues --- 0.01821 0.01946 0.02020 0.02115 0.02125 Eigenvalues --- 0.02175 0.02191 0.02222 0.02224 0.02233 Eigenvalues --- 0.02237 0.02243 0.02259 0.02264 0.02275 Eigenvalues --- 0.02294 0.02300 0.02333 0.02346 0.02442 Eigenvalues --- 0.02515 0.02776 0.03093 0.03294 0.04401 Eigenvalues --- 0.04779 0.04972 0.05234 0.05373 0.05534 Eigenvalues --- 0.05610 0.05980 0.06700 0.06893 0.07292 Eigenvalues --- 0.07405 0.08513 0.08622 0.09546 0.12475 Eigenvalues --- 0.15060 0.15485 0.15755 0.15881 0.15981 Eigenvalues --- 0.15987 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16031 0.16042 0.16267 0.17332 0.17567 Eigenvalues --- 0.19023 0.19277 0.20988 0.21735 0.22036 Eigenvalues --- 0.22137 0.22827 0.23100 0.23358 0.23576 Eigenvalues --- 0.23748 0.24144 0.24519 0.24842 0.24999 Eigenvalues --- 0.25002 0.25241 0.25789 0.26105 0.26742 Eigenvalues --- 0.27558 0.29156 0.29580 0.30236 0.30454 Eigenvalues --- 0.32704 0.33404 0.34000 0.34514 0.34679 Eigenvalues --- 0.34723 0.34791 0.34978 0.35092 0.35510 Eigenvalues --- 0.35533 0.35577 0.35602 0.35606 0.35653 Eigenvalues --- 0.35859 0.35948 0.36055 0.36305 0.36573 Eigenvalues --- 0.38678 0.40209 0.40864 0.42730 0.42909 Eigenvalues --- 0.43247 0.43706 0.45807 0.46087 0.46302 Eigenvalues --- 0.47091 0.47276 0.47576 0.47763 0.48094 Eigenvalues --- 0.48398 0.48743 0.49893 0.51373 0.52367 Eigenvalues --- 0.52767 0.53002 0.54025 0.55652 0.59889 Eigenvalues --- 0.64196 0.66996 1.30195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.48730651D-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= 2.15050542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.743328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977380 7.926576 6.672190 2 9 0 -1.993579 10.817263 2.821843 3 9 0 2.363504 9.382160 -0.058479 4 8 0 1.085022 8.419799 4.465500 5 7 0 1.126406 11.195073 5.090725 6 7 0 2.138355 10.916530 5.943603 7 7 0 2.709381 12.614058 4.570786 8 7 0 -0.491448 7.381737 6.489785 9 7 0 3.767714 4.254691 11.992273 10 6 0 3.059574 11.790654 5.592861 11 6 0 1.488323 12.206377 4.283084 12 6 0 -0.102290 10.427917 5.114147 13 6 0 -0.055361 9.191516 4.177613 14 6 0 -1.350369 8.337807 4.372578 15 6 0 -1.366105 7.115851 3.443475 16 6 0 -1.476996 7.878979 5.802319 17 6 0 -2.193320 7.229872 8.033590 18 6 0 -0.873922 7.013860 7.765432 19 6 0 2.984754 4.723108 11.280292 20 6 0 0.121510 6.431389 8.682714 21 6 0 -0.114430 6.372579 10.060441 22 6 0 0.817930 5.811127 10.914684 23 6 0 2.013833 5.303050 10.398434 24 6 0 2.264785 5.363789 9.025170 25 6 0 1.323262 5.924410 8.178954 26 6 0 0.067485 9.650297 2.727967 27 6 0 1.176715 9.297957 1.963405 28 6 0 1.279829 9.738279 0.655703 29 6 0 0.315412 10.527907 0.056546 30 6 0 -0.796438 10.886776 0.807898 31 6 0 -0.896788 10.445730 2.113917 32 1 0 4.015564 11.841412 6.094929 33 1 0 0.838844 12.609954 3.519845 34 1 0 0.919187 7.979476 5.321642 35 1 0 -2.207808 8.972053 4.139015 36 1 0 -2.743536 7.004385 8.934275 37 1 0 -1.027678 6.783440 10.475221 38 1 0 0.628460 5.771567 11.980912 39 1 0 3.192478 4.970016 8.626574 40 1 0 1.512546 5.966381 7.113630 41 1 0 1.953094 8.681975 2.395781 42 1 0 0.435070 10.851228 -0.970229 43 1 0 -1.586112 11.502936 0.395121 44 1 0 -0.929090 11.081884 4.838005 45 1 0 -0.242584 10.104499 6.144839 46 1 0 -0.482473 6.499392 3.616580 47 1 0 -2.255745 6.510072 3.627324 48 1 0 -1.374946 7.425219 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914174 0.000000 3 F 8.714681 5.416636 0.000000 4 O 4.649285 4.234055 4.798650 0.000000 5 N 5.479522 3.876193 5.597442 2.845130 0.000000 6 N 5.970042 5.179586 6.199191 3.086740 1.352415 7 N 7.663395 5.329644 5.656403 4.499049 2.188530 8 N 2.551465 5.245286 7.418369 2.767772 4.372225 9 N 9.342501 12.663200 13.171309 9.010954 10.137889 10 C 7.248507 5.844689 6.182475 4.066013 2.084226 11 C 6.630764 4.023494 5.252743 3.812362 1.343877 12 C 4.117079 2.997202 5.824929 2.421361 1.448714 13 C 4.044895 2.870166 4.881776 1.406733 2.498917 14 C 2.846838 2.994361 5.875184 2.438541 3.848911 15 C 3.698389 3.805338 5.595518 2.958519 5.056292 16 C 1.734962 4.217061 7.166445 2.939984 4.275575 17 C 1.718592 6.330211 9.533025 4.989460 5.950113 18 C 2.540229 6.337079 8.792232 4.087013 5.351440 19 C 8.188031 11.552830 12.274381 7.982224 9.146066 20 C 3.985086 7.619665 9.494316 4.760990 6.050198 21 C 4.700174 8.699639 10.843905 6.077266 7.035212 22 C 6.072747 9.922703 11.642653 6.961931 7.937287 23 C 6.758698 10.191694 11.229801 6.765835 7.979677 24 C 6.291636 9.292756 9.933263 5.614413 7.125983 25 C 4.977402 7.977473 8.994078 4.480343 6.111939 26 C 5.272504 2.370359 3.620481 2.359772 3.015008 27 C 6.427273 3.618836 2.345969 2.653309 3.658102 28 C 7.589743 4.070819 1.345819 4.036197 4.670675 29 C 7.834292 3.614143 2.349607 4.947251 5.142546 30 C 6.921648 2.343918 3.605511 4.796240 4.704783 31 C 5.608284 1.357257 4.059555 3.682649 3.676440 32 H 8.034951 6.918943 6.829469 4.790674 3.126246 33 H 6.814313 3.423969 5.054468 4.302588 2.133598 34 H 4.124320 4.773493 5.744500 0.976917 3.230530 35 H 2.846442 2.277199 6.219650 3.354743 4.118804 36 H 2.454006 7.243086 10.611564 6.052372 6.878313 37 H 4.423928 8.705106 11.367158 6.577075 7.286657 38 H 6.769688 10.780663 12.688329 7.981417 8.782770 39 H 7.115337 9.735522 9.776725 5.801458 7.451323 40 H 4.919011 7.365011 7.989419 3.635193 5.619650 41 H 6.570226 4.507461 2.584973 2.259650 3.776479 42 H 8.865944 4.503254 2.590041 5.990111 6.109937 43 H 7.357144 2.554439 4.505876 5.762697 5.431504 44 H 4.185175 2.295227 6.140504 3.358884 2.074065 45 H 3.535612 3.823130 6.767173 2.724139 2.043194 46 H 4.195016 4.643172 5.469552 2.620242 5.177935 47 H 3.434886 4.389695 6.570502 3.938314 5.960681 48 H 4.593034 3.474063 4.882136 3.364388 5.265399 6 7 8 9 10 6 N 0.000000 7 N 2.256612 0.000000 8 N 4.439475 6.426900 0.000000 9 N 9.144470 11.228427 7.628648 0.000000 10 C 1.317482 1.358406 5.731734 9.911845 0.000000 11 C 2.200812 1.319075 5.662701 11.307367 2.087384 12 C 2.438694 3.602770 3.364972 10.019695 3.476148 13 C 3.302541 4.417259 2.968435 10.002853 4.296657 14 C 4.614014 5.899761 2.476768 10.046212 5.732263 15 C 5.742564 6.936188 3.180523 10.374213 6.786772 16 C 4.724133 6.439208 1.300448 8.885831 5.993792 17 C 6.059942 8.063308 2.302773 7.749633 7.372298 18 C 5.255825 7.376180 1.381627 6.857404 6.558217 19 C 8.219192 10.361486 6.488548 1.157307 9.072082 20 C 5.629111 7.863233 2.467350 5.383865 6.848440 21 C 6.532296 8.778741 3.729629 4.825813 7.706433 22 C 7.247089 9.492233 4.874527 3.504986 8.312731 23 C 7.167439 9.375292 5.086739 2.591424 8.141014 24 C 6.351769 8.520892 4.254070 3.506080 7.329190 25 C 5.530138 7.726034 2.875807 4.827496 6.641948 26 C 4.028916 4.377155 4.428323 11.341589 4.662762 27 C 4.403011 4.488210 5.190644 11.520677 4.788700 28 C 5.485183 5.063754 6.536606 12.836555 5.635181 29 C 6.175078 5.519192 7.206662 13.918808 6.306801 30 C 5.915180 5.425274 6.682975 13.780649 6.211417 31 C 4.909199 4.872608 5.357292 12.556611 5.437341 32 H 2.098148 2.150839 6.352777 9.612411 1.081002 33 H 3.229708 2.145554 6.158285 12.254417 3.146473 34 H 3.240292 5.024732 1.926588 8.153861 4.379486 35 H 5.091822 6.134278 3.316793 10.937734 6.148454 36 H 6.934108 8.957833 3.345120 7.701205 8.231008 37 H 6.902300 9.100772 4.065612 5.629548 8.100324 38 H 8.074623 10.298538 5.830894 3.486540 9.107520 39 H 6.608369 8.666844 4.894240 3.488627 7.466069 40 H 5.124897 7.217345 2.531483 5.640641 6.215157 41 H 4.196974 4.556741 4.942395 10.723169 4.594508 42 H 7.120851 6.243630 8.279349 14.921370 7.130547 43 H 6.708292 6.092786 7.438246 14.686540 6.977227 44 H 3.264798 3.956948 4.075659 10.947790 4.120875 45 H 2.523640 4.182060 2.755785 9.192129 3.748606 46 H 5.638695 6.963302 3.005648 9.656864 6.667026 47 H 6.640040 7.924723 3.473647 10.551833 7.745998 48 H 6.091844 6.952043 4.187234 11.338760 6.995369 11 12 13 14 15 11 C 0.000000 12 C 2.526586 0.000000 13 C 3.388727 1.551768 0.000000 14 C 4.799168 2.544835 1.563290 0.000000 15 C 5.896284 3.918948 2.562303 1.535141 0.000000 16 C 5.461462 2.976656 2.526552 1.506889 2.481694 17 C 7.237845 4.808642 4.825709 3.916771 4.665452 18 C 6.683501 4.390958 4.276057 3.673050 4.351087 19 C 10.353721 8.949638 8.925078 8.920530 9.277440 20 C 7.387518 5.362555 5.286352 4.937421 5.489182 21 C 8.365398 6.396229 6.523616 6.143407 6.775204 22 C 9.237249 7.470460 7.588002 7.340625 7.892482 23 C 9.237402 7.659369 7.622358 7.539134 7.942398 24 C 8.361297 6.822356 6.597983 6.600056 6.885376 25 C 7.393792 5.630880 5.346523 5.240352 5.574674 26 C 3.312207 2.515426 1.525466 2.537259 2.998424 27 C 3.733218 3.583272 2.536151 3.621071 3.663076 28 C 4.392365 4.718429 3.805987 4.763866 4.652931 29 C 4.696446 5.075805 4.348173 5.118544 5.093222 30 C 4.363301 4.385906 3.844227 4.417129 4.635802 31 C 3.673407 3.103695 2.557322 3.122599 3.616086 32 H 3.130963 4.462805 5.222115 6.635886 7.636983 33 H 1.080384 2.861611 3.594159 4.875556 5.920541 34 H 4.389672 2.661078 1.930697 2.485963 3.081546 35 H 4.913552 2.739274 2.163950 1.091797 2.153539 36 H 8.161062 5.769760 5.885206 4.952576 5.662034 37 H 8.607036 6.548257 6.812054 6.305746 7.047729 38 H 10.069892 8.328749 8.547230 8.269710 8.869793 39 H 8.610167 7.278827 6.939941 7.076437 7.228403 40 H 6.852016 5.148876 4.634654 4.618799 4.803952 41 H 4.024839 3.829154 2.732847 3.865106 3.816738 42 H 5.526578 6.122710 5.430971 6.168522 6.056241 43 H 5.006320 5.062272 4.689681 5.088593 5.346717 44 H 2.723290 1.089737 2.184722 2.814970 4.226714 45 H 3.298494 1.089316 2.176825 2.736658 4.182307 46 H 6.074368 4.221439 2.782933 2.168996 1.091234 47 H 6.848062 4.711424 3.512072 2.171571 1.091892 48 H 5.883443 4.244814 2.833992 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737889 6.605860 5.700102 0.000000 20 C 3.598252 2.533253 1.473623 4.226559 0.000000 21 C 4.717779 3.027352 2.501027 3.716683 1.399020 22 C 5.973188 4.402404 3.771832 2.452057 2.418969 23 C 6.320251 5.196659 4.265994 1.434117 2.792442 24 C 5.542010 4.933579 3.763131 2.452428 2.418817 25 C 4.160551 3.753892 2.487070 3.717792 1.398217 26 C 3.869706 6.254544 5.763080 10.292226 6.769291 27 C 4.877801 7.244395 6.563972 10.535778 7.381042 28 C 6.127375 8.531593 7.912607 11.871841 8.758432 29 C 6.575975 8.989104 8.555113 12.914858 9.551431 30 C 5.869773 8.217959 7.963213 12.726321 9.094275 31 C 4.530911 6.860413 6.611949 11.482038 7.765370 32 H 6.778991 7.973390 7.071274 8.866838 7.150430 33 H 5.740637 7.649391 7.230134 11.270838 8.083591 34 H 2.445985 4.195744 3.181157 7.097605 3.785455 35 H 2.120253 4.266511 4.331820 9.798677 5.703148 36 H 3.489726 1.079266 2.204936 6.597070 2.932592 37 H 4.820592 2.742186 2.723911 4.581781 2.158159 38 H 6.859238 5.066601 4.644429 2.672500 3.401540 39 H 6.184050 5.870724 4.631898 2.673262 3.401413 40 H 3.783507 4.021962 2.686501 4.590664 2.147845 41 H 4.900491 7.147464 6.293471 9.781180 6.924259 42 H 7.639219 10.054422 9.630713 13.933055 10.621328 43 H 6.510204 8.773482 8.659128 13.614178 9.865129 44 H 3.389499 5.162174 5.012154 9.861809 6.124758 45 H 2.567885 3.954267 3.546400 8.108511 4.479410 46 H 2.769438 4.792763 4.198914 8.597054 5.102464 47 H 2.685322 4.465108 4.391716 9.445845 5.586993 48 H 3.436882 5.698988 5.407379 10.257697 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033785 9.073297 9.029003 7.928243 6.721047 27 C 8.705567 9.613121 9.370686 8.156598 7.073567 28 C 10.085683 10.994660 10.729903 9.494961 8.434856 29 C 10.841099 11.849037 11.710611 10.531115 9.390498 30 C 10.317590 11.424339 11.447882 10.363302 9.135134 31 C 8.963810 10.093230 10.176055 9.142597 7.883884 32 H 7.917720 8.355791 8.079435 7.321963 6.826607 33 H 9.088068 10.045303 10.103783 9.211342 8.163238 34 H 5.109471 5.999508 5.842544 4.729542 3.542711 35 H 6.797263 8.065744 8.394293 7.543087 6.170712 36 H 2.929100 4.246166 5.260311 5.270968 4.275009 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145067 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390537 3.867118 3.388397 2.140786 1.082823 41 H 8.267707 9.061019 8.686960 7.419994 6.437852 42 H 11.917883 12.915121 12.748383 11.548500 10.429285 43 H 11.041052 12.199890 12.307090 11.269263 10.008620 44 H 7.079200 8.231585 8.542488 7.773661 6.544813 45 H 5.410692 6.504548 6.799882 6.087490 4.905368 46 H 6.455609 7.444936 7.325048 6.171699 4.940298 47 H 6.781528 7.939874 8.095315 7.133435 5.819761 48 H 7.837378 8.942262 8.944805 7.837671 6.554628 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392692 2.374753 2.713768 2.389342 1.382128 32 H 5.632473 5.621185 6.441475 7.202673 7.212447 33 H 3.159373 3.675050 4.079742 4.074720 3.605294 34 H 3.200655 3.616970 4.999444 5.880501 5.636458 35 H 2.761888 4.036644 4.988404 5.045183 4.093223 36 H 7.308963 8.319968 9.601895 10.029279 9.214236 37 H 8.332958 9.145116 10.510879 11.152296 10.504664 38 H 10.048693 10.634212 12.017465 12.841779 12.370608 39 H 8.152557 8.197085 9.483108 10.611930 10.585424 40 H 5.907070 6.143044 7.482392 8.487820 8.324899 41 H 2.145581 1.081271 2.144046 3.400219 3.865546 42 H 3.905638 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737675 3.984989 4.916935 4.971722 4.037007 45 H 3.460847 4.488799 5.708106 6.128454 5.422329 46 H 3.319681 3.649364 4.728941 5.435015 5.218851 47 H 4.008397 4.724692 5.634903 5.958549 5.406873 48 H 2.672280 3.194710 3.928151 4.238154 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475152 0.000000 33 H 3.110132 4.160921 0.000000 34 H 4.435051 5.009998 4.969332 0.000000 35 H 2.826928 7.126653 4.785371 3.487394 0.000000 36 H 7.859428 8.783175 8.577406 5.236168 5.210876 37 H 9.129124 8.378802 9.263337 5.637389 6.806631 38 H 11.024145 9.108254 10.881059 7.021771 8.932126 39 H 9.440352 7.369043 9.486144 5.014706 8.081929 40 H 7.132081 6.466749 7.583285 2.759682 5.632355 41 H 3.363347 5.283892 4.234866 3.181687 4.520632 42 H 3.383819 7.982284 4.839103 6.933180 6.051486 43 H 2.132396 7.998822 4.107287 6.554534 4.561647 44 H 2.797569 5.158135 2.682934 3.643484 2.564194 45 H 4.097897 4.599042 3.786474 2.557947 3.027849 46 H 4.243022 7.410245 6.252535 2.657543 3.060028 47 H 4.430188 8.593112 6.840803 3.887165 2.515050 48 H 3.071203 7.888895 5.748305 3.758122 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.316787 0.000000 38 H 4.708736 2.456377 0.000000 39 H 6.282484 4.951335 4.297472 0.000000 40 H 4.744095 4.291924 4.950758 2.470611 0.000000 41 H 8.223414 8.818547 10.104448 7.357819 5.461376 42 H 11.090579 12.234576 13.913031 11.588382 9.506390 43 H 9.720789 11.144232 13.114248 11.544297 9.240860 44 H 6.057858 7.089749 9.035849 8.288276 6.108062 45 H 4.862758 5.513439 7.320708 6.657445 4.598158 46 H 5.800457 6.886137 8.469118 6.398774 4.061226 47 H 5.352197 6.962511 8.868284 7.552973 5.162358 48 H 6.692192 8.111060 9.929682 8.105328 5.719434 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524694 0.000000 44 H 4.475601 5.970738 4.510896 0.000000 45 H 4.571653 7.186169 6.067945 1.770421 0.000000 46 H 3.490846 6.388989 6.052377 4.763462 4.409811 47 H 4.893688 6.871944 5.985335 4.911947 4.828106 48 H 3.557427 5.133446 4.547537 4.419076 4.744122 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724472 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4729351717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000030 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3313 1965. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000506 0.000000447 0.000000354 2 9 0.000000067 0.000001131 0.000000660 3 9 -0.000000011 0.000000485 0.000000074 4 8 -0.000000008 -0.000000009 -0.000000418 5 7 0.000000562 -0.000000389 0.000000854 6 7 0.000000567 -0.000001324 0.000000417 7 7 0.000000892 -0.000000666 0.000000565 8 7 -0.000000125 0.000000183 -0.000000704 9 7 0.000000189 -0.000002265 -0.000000258 10 6 0.000000453 0.000000540 0.000000011 11 6 0.000000408 0.000000331 0.000000175 12 6 0.000000588 0.000001091 0.000000258 13 6 -0.000000335 -0.000001020 0.000000546 14 6 -0.000000067 0.000001113 -0.000000483 15 6 -0.000000945 0.000000452 -0.000000407 16 6 0.000000856 -0.000000116 0.000000189 17 6 0.000000284 -0.000000101 -0.000000036 18 6 -0.000000719 -0.000000093 0.000000672 19 6 -0.000002042 -0.000000526 -0.000002347 20 6 -0.000000334 -0.000000425 -0.000000963 21 6 -0.000000120 -0.000000709 0.000000263 22 6 -0.000000191 -0.000001124 -0.000000316 23 6 0.000000421 -0.000001620 -0.000000323 24 6 -0.000000239 -0.000001215 -0.000000052 25 6 -0.000000398 -0.000000572 -0.000000576 26 6 0.000000413 0.000000629 -0.000000004 27 6 -0.000000245 0.000000494 0.000000308 28 6 -0.000000211 0.000000931 -0.000000368 29 6 0.000000141 0.000000747 0.000000724 30 6 0.000000019 0.000001006 0.000000666 31 6 0.000000549 0.000000678 -0.000000441 32 1 0.000000603 -0.000001078 0.000000490 33 1 0.000000833 0.000000248 0.000000948 34 1 -0.000000294 0.000000122 -0.000000193 35 1 0.000000399 0.000000764 0.000000427 36 1 -0.000000283 0.000000111 -0.000000060 37 1 -0.000000007 -0.000000583 -0.000000248 38 1 -0.000000227 -0.000001064 -0.000000652 39 1 -0.000000683 -0.000001078 -0.000000857 40 1 -0.000000341 -0.000000599 -0.000000495 41 1 -0.000000116 0.000000159 0.000000022 42 1 0.000000159 0.000001078 0.000000352 43 1 0.000000342 0.000001201 0.000000675 44 1 0.000000566 0.000000247 0.000000755 45 1 0.000000142 -0.000000048 0.000000205 46 1 -0.000000267 0.000000512 -0.000000167 47 1 -0.000000315 0.000001013 -0.000000156 48 1 -0.000000422 0.000000914 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001392 RMS 0.000000227 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 34 54 56 85 86 DE= 1.11D-10 DEPred=-7.74D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00303 0.00348 0.00427 0.00712 Eigenvalues --- 0.00905 0.00995 0.01207 0.01559 0.01654 Eigenvalues --- 0.01822 0.01946 0.02020 0.02122 0.02125 Eigenvalues --- 0.02176 0.02191 0.02223 0.02228 0.02234 Eigenvalues --- 0.02238 0.02243 0.02259 0.02264 0.02277 Eigenvalues --- 0.02296 0.02302 0.02332 0.02347 0.02445 Eigenvalues --- 0.02517 0.02726 0.03094 0.03292 0.04386 Eigenvalues --- 0.04778 0.05004 0.05184 0.05462 0.05538 Eigenvalues --- 0.05612 0.06028 0.06702 0.06888 0.07338 Eigenvalues --- 0.07448 0.08516 0.08637 0.09551 0.12659 Eigenvalues --- 0.15147 0.15527 0.15765 0.15907 0.15982 Eigenvalues --- 0.15996 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16030 0.16044 0.16267 0.17398 0.17735 Eigenvalues --- 0.18974 0.19334 0.21408 0.22027 0.22096 Eigenvalues --- 0.22734 0.22887 0.23126 0.23532 0.23666 Eigenvalues --- 0.23992 0.24171 0.24529 0.24840 0.25002 Eigenvalues --- 0.25007 0.25237 0.25789 0.26083 0.26883 Eigenvalues --- 0.27727 0.29178 0.29597 0.30245 0.30682 Eigenvalues --- 0.32725 0.33362 0.34046 0.34543 0.34680 Eigenvalues --- 0.34723 0.34868 0.34969 0.35118 0.35509 Eigenvalues --- 0.35534 0.35578 0.35602 0.35605 0.35655 Eigenvalues --- 0.35860 0.35972 0.36067 0.36323 0.36569 Eigenvalues --- 0.38606 0.40400 0.41122 0.42727 0.43238 Eigenvalues --- 0.43380 0.43727 0.45794 0.46085 0.46421 Eigenvalues --- 0.47113 0.47285 0.47630 0.47747 0.48225 Eigenvalues --- 0.48389 0.48760 0.49971 0.51345 0.52399 Eigenvalues --- 0.52704 0.53016 0.54043 0.55663 0.59919 Eigenvalues --- 0.64235 0.67056 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.52589899D-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= 2.13352760D-03 Quartic linear search produced a step of -0.81670. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 -0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00001 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12453 A11 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00001 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85641 -0.00000 0.00000 0.00000 0.00001 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 -0.00000 -0.00000 0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 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1.98322 -0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 -0.00000 -0.00001 2.14126 A41 2.15833 0.00000 0.00000 0.00000 0.00001 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A56 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 0.00000 -0.00000 2.10576 A67 2.13531 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 -0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 -0.00000 -0.00000 -0.00000 2.05351 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11353 0.00000 0.00001 -0.00001 -0.00000 3.11353 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 -0.00000 0.00000 0.00000 -3.11422 D5 1.26337 -0.00000 -0.00001 -0.00001 -0.00002 1.26335 D6 -0.84483 0.00000 -0.00001 -0.00001 -0.00002 -0.84484 D7 -2.94321 -0.00000 -0.00001 -0.00001 -0.00002 -2.94323 D8 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D9 3.11735 0.00000 0.00001 0.00000 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11522 -0.00000 -0.00001 -0.00000 -0.00001 -3.11523 D13 0.03498 0.00000 -0.00001 -0.00000 -0.00001 0.03497 D14 -1.56407 0.00000 0.00005 0.00000 0.00005 -1.56401 D15 2.57667 -0.00000 0.00005 0.00001 0.00005 2.57672 D16 0.53663 0.00000 0.00005 0.00001 0.00006 0.53669 D17 1.54644 0.00000 0.00006 0.00001 0.00007 1.54650 D18 -0.59602 0.00000 0.00006 0.00001 0.00007 -0.59595 D19 -2.63605 0.00000 0.00006 0.00001 0.00007 -2.63598 D20 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 -0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D27 -3.12024 -0.00000 -0.00001 0.00001 0.00000 -3.12024 D28 0.01287 0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14101 -0.00000 -0.00000 -0.00000 -0.00001 -3.14102 D30 0.92205 -0.00000 0.00002 -0.00000 0.00002 0.92207 D31 3.03771 -0.00000 0.00002 0.00000 0.00002 3.03773 D32 -1.12701 0.00000 0.00002 -0.00000 0.00002 -1.12699 D33 3.04865 0.00000 0.00002 -0.00000 0.00002 3.04867 D34 -1.11888 0.00000 0.00002 -0.00000 0.00002 -1.11886 D35 0.99959 0.00000 0.00002 -0.00000 0.00002 0.99961 D36 -1.14410 -0.00000 0.00002 -0.00000 0.00001 -1.14409 D37 0.97156 -0.00000 0.00002 -0.00000 0.00001 0.97157 D38 3.09002 0.00000 0.00002 -0.00000 0.00001 3.09004 D39 -1.05287 0.00000 -0.00000 -0.00001 -0.00001 -1.05288 D40 1.07699 0.00000 0.00000 -0.00001 -0.00001 1.07698 D41 -3.14084 -0.00000 -0.00000 -0.00001 -0.00001 -3.14086 D42 3.12002 0.00000 -0.00000 -0.00001 -0.00002 3.12000 D43 -1.03331 0.00000 0.00000 -0.00001 -0.00001 -1.03332 D44 1.03204 -0.00000 -0.00000 -0.00001 -0.00002 1.03203 D45 1.00999 -0.00000 -0.00000 -0.00001 -0.00001 1.00998 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0.00001 -3.13230 D82 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D83 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D84 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D85 0.00656 -0.00000 -0.00000 0.00000 0.00000 0.00656 D86 3.13910 -0.00000 -0.00000 0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 -0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 -0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D94 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 0.00000 -0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01221 0.00000 0.00001 0.00000 0.00001 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13830 0.00000 0.00001 0.00000 0.00001 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13831 -0.00000 -0.00000 -0.00000 -0.00001 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00001 -0.00380 D124 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.576591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977381 7.926551 6.672188 2 9 0 -1.993566 10.817258 2.821836 3 9 0 2.363532 9.382158 -0.058465 4 8 0 1.085022 8.419780 4.465498 5 7 0 1.126410 11.195081 5.090709 6 7 0 2.138400 10.916517 5.943531 7 7 0 2.709332 12.614126 4.570772 8 7 0 -0.491441 7.381745 6.489796 9 7 0 3.767697 4.254661 11.992283 10 6 0 3.059585 11.790680 5.592793 11 6 0 1.488270 12.206435 4.283103 12 6 0 -0.102276 10.427911 5.114148 13 6 0 -0.055354 9.191508 4.177616 14 6 0 -1.350368 8.337814 4.372585 15 6 0 -1.366131 7.115866 3.443472 16 6 0 -1.476989 7.878976 5.802325 17 6 0 -2.193321 7.229850 8.033590 18 6 0 -0.873920 7.013857 7.765440 19 6 0 2.984742 4.723087 11.280301 20 6 0 0.121511 6.431386 8.682723 21 6 0 -0.114429 6.372579 10.060451 22 6 0 0.817927 5.811122 10.914693 23 6 0 2.013828 5.303036 10.398444 24 6 0 2.264781 5.363774 9.025181 25 6 0 1.323261 5.924401 8.178964 26 6 0 0.067497 9.650289 2.727968 27 6 0 1.176732 9.297953 1.963412 28 6 0 1.279850 9.738273 0.655710 29 6 0 0.315432 10.527896 0.056547 30 6 0 -0.796421 10.886763 0.807893 31 6 0 -0.896774 10.445720 2.113912 32 1 0 4.015595 11.841431 6.094824 33 1 0 0.838749 12.610038 3.519915 34 1 0 0.919192 7.979473 5.321649 35 1 0 -2.207800 8.972075 4.139038 36 1 0 -2.743542 7.004352 8.934269 37 1 0 -1.027674 6.783447 10.475229 38 1 0 0.628456 5.771565 11.980922 39 1 0 3.192471 4.969995 8.626584 40 1 0 1.512547 5.966370 7.113640 41 1 0 1.953111 8.681974 2.395793 42 1 0 0.435094 10.851215 -0.970228 43 1 0 -1.586096 11.502920 0.395112 44 1 0 -0.929084 11.081871 4.838015 45 1 0 -0.242560 10.104493 6.144842 46 1 0 -0.482490 6.499410 3.616546 47 1 0 -2.255762 6.510083 3.627344 48 1 0 -1.375005 7.425243 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914193 0.000000 3 F 8.714691 5.416636 0.000000 4 O 4.649288 4.234055 4.798645 0.000000 5 N 5.479550 3.876181 5.597424 2.845153 0.000000 6 N 5.970097 5.179573 6.199105 3.086727 1.352415 7 N 7.663421 5.329612 5.656416 4.499111 2.188530 8 N 2.551466 5.245289 7.418372 2.767768 4.372233 9 N 9.342498 12.663212 13.171311 9.010964 10.137927 10 C 7.248556 5.844663 6.182409 4.066037 2.084225 11 C 6.630775 4.023468 5.252793 3.812431 1.343877 12 C 4.117102 2.997209 5.824924 2.421366 1.448712 13 C 4.044904 2.870168 4.881776 1.406733 2.498922 14 C 2.846837 2.994356 5.875195 2.438540 3.848910 15 C 3.698371 3.805313 5.595536 2.958527 5.056298 16 C 1.734964 4.217068 7.166451 2.939979 4.275586 17 C 1.718592 6.330227 9.533032 4.989464 5.950144 18 C 2.540229 6.337088 8.792237 4.087015 5.351462 19 C 8.188028 11.552839 12.274383 7.982232 9.146101 20 C 3.985085 7.619673 9.494318 4.760993 6.050221 21 C 4.700176 8.699648 10.843907 6.077270 7.035236 22 C 6.072747 9.922713 11.642654 6.961937 7.937315 23 C 6.758697 10.191704 11.229803 6.765843 7.979709 24 C 6.291634 9.292765 9.933266 5.614420 7.126016 25 C 4.977399 7.977481 8.994080 4.480347 6.111966 26 C 5.272516 2.370360 3.620481 2.359771 3.014999 27 C 6.427283 3.618835 2.345969 2.653305 3.658089 28 C 7.589754 4.070819 1.345819 4.036195 4.670658 29 C 7.834304 3.614143 2.349607 4.947248 5.142529 30 C 6.921661 2.343918 3.605512 4.796238 4.704769 31 C 5.608299 1.357258 4.059554 3.682649 3.676429 32 H 8.035009 6.918916 6.829371 4.790685 3.126245 33 H 6.814303 3.423942 5.054600 4.302677 2.133599 34 H 4.124323 4.773494 5.744500 0.976916 3.230543 35 H 2.846440 2.277195 6.219669 3.354740 4.118785 36 H 2.454006 7.243104 10.611571 6.052377 6.878350 37 H 4.423931 8.705114 11.367158 6.577077 7.286677 38 H 6.769689 10.780671 12.688330 7.981422 8.782797 39 H 7.115333 9.735531 9.776728 5.801465 7.451357 40 H 4.919009 7.365020 7.989423 3.635197 5.619677 41 H 6.570233 4.507461 2.584973 2.259646 3.776468 42 H 8.865956 4.503254 2.590041 5.990108 6.109920 43 H 7.357158 2.554438 4.505877 5.762696 5.431490 44 H 4.185183 2.295238 6.140510 3.358887 2.074061 45 H 3.535644 3.823144 6.767164 2.724138 2.043198 46 H 4.195016 4.643137 5.469532 2.620236 5.177938 47 H 3.434849 4.389687 6.570532 3.938310 5.960682 48 H 4.593007 3.474021 4.882185 3.364418 5.265410 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426929 0.000000 9 N 9.144526 11.228518 7.628648 0.000000 10 C 1.317482 1.358406 5.731764 9.911936 0.000000 11 C 2.200812 1.319075 5.662719 11.307429 2.087384 12 C 2.438696 3.602767 3.364965 10.019703 3.476148 13 C 3.302525 4.417281 2.968433 10.002860 4.296658 14 C 4.614010 5.899770 2.476774 10.046220 5.732267 15 C 5.742559 6.936214 3.180545 10.374240 6.786784 16 C 4.724155 6.439228 1.300447 8.885830 5.993817 17 C 6.060006 8.063345 2.302774 7.749628 7.372360 18 C 5.255871 7.376219 1.381629 6.857403 6.558269 19 C 8.219246 10.361570 6.488547 1.157307 9.072168 20 C 5.629158 7.863283 2.467351 5.383864 6.848502 21 C 6.532354 8.778787 3.729629 4.825811 7.706501 22 C 7.247149 9.492292 4.874527 3.504984 8.312808 23 C 7.167492 9.375367 5.086741 2.591423 8.141094 24 C 6.351810 8.520973 4.254073 3.506079 7.329265 25 C 5.530175 7.726102 2.875810 4.827494 6.642012 26 C 4.028873 4.377162 4.428324 11.341597 4.662734 27 C 4.402942 4.488229 5.190646 11.520683 4.788657 28 C 5.485109 5.063760 6.536609 12.836561 5.635124 29 C 6.175015 5.519180 7.206664 13.918815 6.306744 30 C 5.915136 5.425251 6.682977 13.780658 6.211370 31 C 4.909166 4.872592 5.357294 12.556620 5.437307 32 H 2.098146 2.150840 6.352809 9.612521 1.081002 33 H 3.229708 2.145554 6.158299 12.254472 3.146472 34 H 3.240283 5.024781 1.926585 8.153868 4.379509 35 H 5.091808 6.134258 3.316791 10.937734 6.148438 36 H 6.934185 8.957874 3.345121 7.701200 8.231081 37 H 6.902361 9.100805 4.065610 5.629546 8.100386 38 H 8.074686 10.298592 5.830893 3.486540 9.107597 39 H 6.608402 8.666935 4.894242 3.488627 7.466143 40 H 5.124920 7.217418 2.531489 5.640639 6.215214 41 H 4.196898 4.556778 4.942397 10.723174 4.594469 42 H 7.120785 6.243613 8.279351 14.921377 7.130483 43 H 6.708255 6.092751 7.438248 14.686549 6.977180 44 H 3.264808 3.956931 4.075641 10.947790 4.120872 45 H 2.523664 4.182059 2.755775 9.192130 3.748619 46 H 5.638684 6.963334 3.005687 9.656913 6.667037 47 H 6.640034 7.924744 3.473651 10.551834 7.746006 48 H 6.091841 6.952077 4.187258 11.338803 6.995384 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388759 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461474 2.976658 2.526553 1.506891 2.481696 17 C 7.237863 4.808659 4.825717 3.916773 4.665450 18 C 6.683523 4.390962 4.276061 3.673055 4.351102 19 C 10.353777 8.949645 8.925083 8.920537 9.277466 20 C 7.387548 5.362557 5.286355 4.937427 5.489202 21 C 8.365421 6.396231 6.523619 6.143412 6.775223 22 C 9.237282 7.470465 7.588007 7.340631 7.892504 23 C 9.237452 7.659375 7.622364 7.539142 7.942425 24 C 8.361356 6.822362 6.597989 6.600065 6.885406 25 C 7.393842 5.630884 5.346527 5.240360 5.574702 26 C 3.312238 2.515427 1.525467 2.537261 2.998422 27 C 3.733268 3.583267 2.536151 3.621079 3.663090 28 C 4.392407 4.718426 3.805988 4.763874 4.652940 29 C 4.696469 5.075806 4.348174 5.118548 5.093217 30 C 4.363305 4.385911 3.844229 4.417128 4.635786 31 C 3.673410 3.103701 2.557324 3.122598 3.616069 32 H 3.130963 4.462805 5.222108 6.635888 7.636990 33 H 1.080384 2.861605 3.594208 4.875569 5.920580 34 H 4.389719 2.661071 1.930694 2.485967 3.081569 35 H 4.913530 2.739258 2.163946 1.091797 2.153540 36 H 8.161081 5.769781 5.885216 4.952577 5.662028 37 H 8.607043 6.548257 6.812056 6.305748 7.047742 38 H 10.069918 8.328752 8.547234 8.269714 8.869813 39 H 8.610237 7.278833 6.939947 7.076447 7.228434 40 H 6.852075 5.148881 4.634660 4.618811 4.803984 41 H 4.024902 3.829146 2.732846 3.865116 3.816764 42 H 5.526598 6.122711 5.430973 6.168526 6.056236 43 H 5.006309 5.062279 4.689683 5.088590 5.346693 44 H 2.723265 1.089737 2.184721 2.814952 4.226696 45 H 3.298485 1.089316 2.176825 2.736657 4.182309 46 H 6.074399 4.221433 2.782918 2.168994 1.091234 47 H 6.848082 4.711419 3.512070 2.171572 1.091891 48 H 5.883479 4.244817 2.834004 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027354 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542011 4.933575 3.763132 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869710 6.254554 5.763086 10.292232 6.769295 27 C 4.877805 7.244402 6.563977 10.535783 7.381045 28 C 6.127381 8.531602 7.912612 11.871845 8.758435 29 C 6.575980 8.989114 8.555119 12.914863 9.551435 30 C 5.869779 8.217970 7.963219 12.726328 9.094280 31 C 4.530917 6.860425 6.611957 11.482046 7.765375 32 H 6.779018 7.973464 7.071336 8.866942 7.150504 33 H 5.740643 7.649387 7.230142 11.270886 8.083610 34 H 2.445983 4.195747 3.181160 7.097611 3.785457 35 H 2.120252 4.266508 4.331818 9.798675 5.703145 36 H 3.489728 1.079267 2.204936 6.597066 2.932592 37 H 4.820591 2.742191 2.723910 4.581780 2.158160 38 H 6.859238 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870719 4.631897 2.673262 3.401413 40 H 3.783509 4.021959 2.686503 4.590662 2.147846 41 H 4.900495 7.147469 6.293474 9.781183 6.924261 42 H 7.639224 10.054432 9.630719 13.933059 10.621332 43 H 6.510209 8.773494 8.659135 13.614185 9.865134 44 H 3.389488 5.162176 5.012146 9.861807 6.124748 45 H 2.567890 3.954290 3.546405 8.108511 4.479409 46 H 2.769451 4.792782 4.198951 8.597102 5.102508 47 H 2.685311 4.465083 4.391709 9.445845 5.586991 48 H 3.436883 5.698981 5.407395 10.257737 6.537352 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033790 9.073302 9.029009 7.928250 6.721052 27 C 8.705569 9.613125 9.370691 8.156604 7.073571 28 C 10.085686 10.994664 10.729908 9.494966 8.434860 29 C 10.841104 11.849042 11.710616 10.531121 9.390503 30 C 10.317596 11.424345 11.447889 10.363309 9.135139 31 C 8.963817 10.093238 10.176063 9.142605 7.883891 32 H 7.917805 8.355887 8.079532 7.322048 6.826679 33 H 9.088071 10.045319 10.103823 9.211398 8.163285 34 H 5.109473 5.999512 5.842550 4.729549 3.542716 35 H 6.797257 8.065739 8.394292 7.543090 6.170714 36 H 2.929106 4.246168 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061021 8.686963 7.419998 6.437855 42 H 11.917887 12.915126 12.748388 11.548505 10.429288 43 H 11.041058 12.199897 12.307098 11.269270 10.008625 44 H 7.079190 8.231578 8.542484 7.773659 6.544807 45 H 5.410692 6.504548 6.799882 6.087489 4.905366 46 H 6.455653 7.444983 7.325097 6.171750 4.940347 47 H 6.781524 7.939872 8.095316 7.133440 5.819766 48 H 7.837400 8.942291 8.944844 7.837716 6.554668 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632433 5.621120 6.441393 7.202595 7.212387 33 H 3.159449 3.675166 4.079862 4.074812 3.605346 34 H 3.200655 3.616970 4.999445 5.880500 5.636458 35 H 2.761896 4.036657 4.988421 5.045197 4.093232 36 H 7.308974 8.319976 9.601904 10.029289 9.214249 37 H 8.332961 9.145117 10.510882 11.152299 10.504669 38 H 10.048698 10.634215 12.017468 12.841783 12.370614 39 H 8.152563 8.197090 9.483113 10.611934 10.585430 40 H 5.907076 6.143050 7.482397 8.487824 8.324905 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916943 4.971735 4.037022 45 H 3.460847 4.488792 5.708102 6.128455 5.422337 46 H 3.319653 3.649344 4.728914 5.434977 5.218807 47 H 4.008405 4.724712 5.634925 5.958562 5.406876 48 H 2.672293 3.194752 3.928185 4.238159 3.852571 31 32 33 34 35 31 C 0.000000 32 H 6.475109 0.000000 33 H 3.110170 4.160921 0.000000 34 H 4.435051 5.010013 4.969391 0.000000 35 H 2.826934 7.126637 4.785347 3.487392 0.000000 36 H 7.859442 8.783264 8.577398 5.236173 5.210873 37 H 9.129129 8.378886 9.263319 5.637388 6.806622 38 H 11.024152 9.108356 10.881065 7.021773 8.932119 39 H 9.440359 7.369124 9.486218 5.014714 8.081933 40 H 7.132088 6.466806 7.583349 2.759690 5.632362 41 H 3.363346 5.283828 4.234989 3.181687 4.520646 42 H 3.383818 7.982198 4.839192 6.933179 6.051501 43 H 2.132395 7.998765 4.107307 6.554534 4.561653 44 H 2.797582 5.158135 2.682893 3.643474 2.564161 45 H 4.097906 4.599058 3.786452 2.557933 3.027836 46 H 4.242982 7.410251 6.252582 2.657569 3.060027 47 H 4.430188 8.593117 6.840832 3.887173 2.515062 48 H 3.071181 7.888904 5.748358 3.758162 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470608 0.000000 41 H 8.223420 8.818547 10.104449 7.357823 5.461381 42 H 11.090589 12.234579 13.913035 11.588386 9.506395 43 H 9.720802 11.144237 13.114254 11.544303 9.240865 44 H 6.057864 7.089736 9.035840 8.288275 6.108059 45 H 4.862787 5.513439 7.320708 6.657443 4.598155 46 H 5.800474 6.886177 8.469164 6.398822 4.061277 47 H 5.352166 6.962503 8.868280 7.552980 5.162367 48 H 6.692179 8.111072 9.929707 8.105378 5.719482 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970752 4.510912 0.000000 45 H 4.571640 7.186170 6.067955 1.770419 0.000000 46 H 3.490841 6.388949 6.052330 4.763442 4.409815 47 H 4.893715 6.871959 5.985332 4.911929 4.828102 48 H 3.557489 5.133451 4.547502 4.419058 4.744128 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300797 0.0724470 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708148168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000040 -0.000008 -0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 0.000000491 0.000000030 2 9 0.000000329 0.000000825 0.000000437 3 9 -0.000000188 0.000000547 0.000000028 4 8 -0.000000042 0.000000238 -0.000000066 5 7 0.000000388 0.000000107 0.000000428 6 7 0.000000653 -0.000000340 0.000000363 7 7 0.000000560 -0.000000227 0.000000658 8 7 -0.000000180 -0.000000260 -0.000000038 9 7 -0.000000552 -0.000001777 -0.000000982 10 6 0.000000692 -0.000000807 0.000000499 11 6 0.000001001 -0.000000120 0.000000394 12 6 0.000000198 -0.000000201 0.000000329 13 6 0.000000231 0.000000623 0.000000002 14 6 -0.000000111 0.000000351 0.000000340 15 6 -0.000000230 0.000000712 -0.000000120 16 6 -0.000000429 0.000000595 -0.000000065 17 6 -0.000000174 0.000000157 -0.000000123 18 6 -0.000000091 -0.000000161 -0.000000335 19 6 -0.000000347 -0.000001551 -0.000000723 20 6 -0.000000239 -0.000000497 -0.000000154 21 6 -0.000000144 -0.000000694 -0.000000465 22 6 -0.000000052 -0.000001052 -0.000000567 23 6 -0.000000546 -0.000001104 -0.000000654 24 6 -0.000000503 -0.000001000 -0.000000642 25 6 -0.000000271 -0.000000754 -0.000000458 26 6 -0.000000089 0.000000500 0.000000218 27 6 -0.000000002 0.000000374 -0.000000020 28 6 0.000000045 0.000000542 0.000000292 29 6 0.000000061 0.000000972 0.000000262 30 6 0.000000277 0.000001033 0.000000387 31 6 0.000000122 0.000000950 0.000000636 32 1 0.000000722 -0.000000822 0.000000286 33 1 0.000000677 0.000000197 0.000000643 34 1 -0.000000096 -0.000000240 -0.000000105 35 1 -0.000000111 0.000000675 0.000000182 36 1 -0.000000048 0.000000045 -0.000000079 37 1 -0.000000082 -0.000000536 -0.000000208 38 1 -0.000000169 -0.000001163 -0.000000479 39 1 -0.000000546 -0.000001137 -0.000000748 40 1 -0.000000456 -0.000000514 -0.000000527 41 1 -0.000000148 0.000000190 -0.000000084 42 1 0.000000090 0.000001069 0.000000400 43 1 0.000000305 0.000001256 0.000000607 44 1 0.000000509 0.000000446 0.000000527 45 1 0.000000416 -0.000000079 0.000000327 46 1 -0.000000600 0.000000460 -0.000000284 47 1 -0.000000568 0.000000813 -0.000000249 48 1 -0.000000370 0.000000865 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000068 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 87 DE= -8.14D-11 DEPred=-2.58D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00289 0.00338 0.00434 0.00501 Eigenvalues --- 0.00866 0.00995 0.01244 0.01538 0.01653 Eigenvalues --- 0.01821 0.01946 0.02037 0.02118 0.02125 Eigenvalues --- 0.02175 0.02192 0.02223 0.02227 0.02233 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02333 0.02349 0.02445 Eigenvalues --- 0.02517 0.02700 0.03102 0.03296 0.04373 Eigenvalues --- 0.04773 0.04960 0.05187 0.05396 0.05539 Eigenvalues --- 0.05610 0.05977 0.06705 0.06870 0.07279 Eigenvalues --- 0.07303 0.08514 0.08635 0.09545 0.12533 Eigenvalues --- 0.15214 0.15471 0.15782 0.15875 0.15981 Eigenvalues --- 0.15985 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16027 0.16044 0.16261 0.17324 0.17807 Eigenvalues --- 0.19050 0.19302 0.21165 0.22018 0.22110 Eigenvalues --- 0.22604 0.22947 0.23111 0.23338 0.23565 Eigenvalues --- 0.23777 0.24152 0.24516 0.24834 0.25000 Eigenvalues --- 0.25006 0.25238 0.25791 0.26094 0.26963 Eigenvalues --- 0.27685 0.29178 0.29608 0.30245 0.30682 Eigenvalues --- 0.32722 0.33329 0.34054 0.34529 0.34682 Eigenvalues --- 0.34724 0.34841 0.34970 0.35107 0.35507 Eigenvalues --- 0.35534 0.35577 0.35601 0.35603 0.35643 Eigenvalues --- 0.35858 0.35952 0.36054 0.36330 0.36551 Eigenvalues --- 0.38662 0.40301 0.40882 0.42722 0.42990 Eigenvalues --- 0.43279 0.43747 0.45810 0.46064 0.46347 Eigenvalues --- 0.47086 0.47279 0.47581 0.47736 0.48286 Eigenvalues --- 0.48381 0.48748 0.49946 0.51300 0.52409 Eigenvalues --- 0.52705 0.53014 0.54050 0.55647 0.59873 Eigenvalues --- 0.64201 0.67057 1.30284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.72411576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43204596D-03 Quartic linear search produced a step of -0.15904. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A19 1.91599 -0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A21 1.91570 -0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 -0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 -0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 -0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 -0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 -0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 -0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11353 0.00000 0.00000 0.00001 0.00001 3.11354 D3 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 -0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00000 0.00001 0.00001 1.26336 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84483 D7 -2.94323 0.00000 0.00000 0.00001 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 -0.00000 0.00000 0.00000 3.11736 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0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.678413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926592 6.672197 2 9 0 -1.993576 10.817241 2.821828 3 9 0 2.363544 9.382181 -0.058460 4 8 0 1.085030 8.419792 4.465500 5 7 0 1.126390 11.195089 5.090714 6 7 0 2.138375 10.916535 5.943546 7 7 0 2.709306 12.614146 4.570790 8 7 0 -0.491439 7.381728 6.489787 9 7 0 3.767685 4.254622 11.992270 10 6 0 3.059557 11.790705 5.592815 11 6 0 1.488250 12.206443 4.283109 12 6 0 -0.102290 10.427910 5.114146 13 6 0 -0.055353 9.191508 4.177613 14 6 0 -1.350360 8.337800 4.372578 15 6 0 -1.366099 7.115846 3.443472 16 6 0 -1.476984 7.878974 5.802321 17 6 0 -2.193307 7.229893 8.033601 18 6 0 -0.873913 7.013866 7.765440 19 6 0 2.984733 4.723056 11.280291 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114399 6.372632 10.060455 22 6 0 0.817954 5.811166 10.914696 23 6 0 2.013823 5.303016 10.398436 24 6 0 2.264749 5.363700 9.025165 25 6 0 1.323234 5.924338 8.178951 26 6 0 0.067498 9.650291 2.727967 27 6 0 1.176738 9.297964 1.963413 28 6 0 1.279857 9.738286 0.655711 29 6 0 0.315434 10.527901 0.056546 30 6 0 -0.796425 10.886758 0.807889 31 6 0 -0.896778 10.445714 2.113908 32 1 0 4.015562 11.841465 6.094854 33 1 0 0.838732 12.610038 3.519914 34 1 0 0.919198 7.979472 5.321644 35 1 0 -2.207797 8.972049 4.139020 36 1 0 -2.743523 7.004417 8.934289 37 1 0 -1.027619 6.783551 10.475239 38 1 0 0.628505 5.771651 11.980930 39 1 0 3.192414 4.969871 8.626562 40 1 0 1.512498 5.966267 7.113622 41 1 0 1.953121 8.681991 2.395796 42 1 0 0.435097 10.851222 -0.970229 43 1 0 -1.586103 11.502908 0.395106 44 1 0 -0.929102 11.081864 4.838009 45 1 0 -0.242576 10.104490 6.144839 46 1 0 -0.482457 6.499399 3.616562 47 1 0 -2.255729 6.510057 3.627337 48 1 0 -1.374962 7.425217 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479505 3.876184 5.597427 2.845149 0.000000 6 N 5.970050 5.179575 6.199115 3.086727 1.352415 7 N 7.663374 5.329618 5.656422 4.499106 2.188530 8 N 2.551466 5.245291 7.418375 2.767774 4.372242 9 N 9.342497 12.663218 13.171317 9.010969 10.137948 10 C 7.248508 5.844668 6.182421 4.066035 2.084225 11 C 6.630731 4.023473 5.252792 3.812424 1.343877 12 C 4.117059 2.997209 5.824925 2.421365 1.448712 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875194 2.438541 3.848910 15 C 3.698399 3.805324 5.595538 2.958522 5.056297 16 C 1.734964 4.217062 7.166452 2.939982 4.275577 17 C 1.718592 6.330208 9.533032 4.989459 5.950106 18 C 2.540229 6.337081 8.792238 4.087015 5.351448 19 C 8.188027 11.552845 12.274387 7.982236 9.146119 20 C 3.985085 7.619671 9.494321 4.760995 6.050219 21 C 4.700177 8.699630 10.843894 6.077254 7.035195 22 C 6.072748 9.922700 11.642644 6.961924 7.937287 23 C 6.758696 10.191707 11.229807 6.765847 7.979723 24 C 6.291633 9.292783 9.933288 5.614445 7.126069 25 C 4.977397 7.977499 8.994102 4.480375 6.112019 26 C 5.272503 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658091 28 C 7.589749 4.070819 1.345819 4.036195 4.670661 29 C 7.834295 3.614143 2.349607 4.947249 5.142532 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676431 32 H 8.034960 6.918921 6.829387 4.790684 3.126245 33 H 6.814262 3.423947 5.054590 4.302669 2.133598 34 H 4.124318 4.773495 5.744498 0.976916 3.230549 35 H 2.846437 2.277195 6.219663 3.354741 4.118790 36 H 2.454007 7.243081 10.611571 6.052370 6.878302 37 H 4.423933 8.705081 11.367132 6.577046 7.286600 38 H 6.769691 10.780650 12.688310 7.981401 8.782747 39 H 7.115330 9.735561 9.776764 5.801505 7.451444 40 H 4.919004 7.365052 7.989462 3.635253 5.619770 41 H 6.570231 4.507461 2.584973 2.259647 3.776470 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357141 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295238 6.140510 3.358886 2.074061 45 H 3.535593 3.823142 6.767165 2.724137 2.043197 46 H 4.195040 4.643150 5.469547 2.620233 5.177936 47 H 3.434895 4.389692 6.570531 3.938309 5.960682 48 H 4.593033 3.474038 4.882179 3.364406 5.265408 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426937 0.000000 9 N 9.144551 11.228543 7.628647 0.000000 10 C 1.317482 1.358406 5.731771 9.911963 0.000000 11 C 2.200812 1.319075 5.662727 11.307451 2.087384 12 C 2.438696 3.602767 3.364974 10.019719 3.476148 13 C 3.302526 4.417281 2.968438 10.002866 4.296659 14 C 4.614010 5.899771 2.476771 10.046215 5.732267 15 C 5.742556 6.936215 3.180528 10.374213 6.786782 16 C 4.724145 6.439219 1.300447 8.885829 5.993808 17 C 6.059962 8.063303 2.302774 7.749627 7.372315 18 C 5.255854 7.376203 1.381629 6.857402 6.558252 19 C 8.219267 10.361590 6.488546 1.157307 9.072190 20 C 5.629154 7.863279 2.467350 5.383863 6.848497 21 C 6.532303 8.778737 3.729625 4.825811 7.706446 22 C 7.247113 9.492254 4.874524 3.504984 8.312766 23 C 7.167507 9.375382 5.086739 2.591423 8.141109 24 C 6.351876 8.521036 4.254075 3.506078 7.329334 25 C 5.530238 7.726161 2.875813 4.827494 6.642076 26 C 4.028878 4.377166 4.428327 11.341603 4.662740 27 C 4.402951 4.488233 5.190649 11.520689 4.788666 28 C 5.485118 5.063766 6.536612 12.836566 5.635135 29 C 6.175024 5.519188 7.206666 13.918821 6.306754 30 C 5.915142 5.425259 6.682979 13.780664 6.211378 31 C 4.909170 4.872597 5.357296 12.556627 5.437313 32 H 2.098146 2.150840 6.352817 9.612552 1.081002 33 H 3.229708 2.145554 6.158306 12.254492 3.146472 34 H 3.240293 5.024786 1.926591 8.153873 4.379516 35 H 5.091812 6.134264 3.316793 10.937735 6.148443 36 H 6.934129 8.957819 3.345121 7.701198 8.231023 37 H 6.902269 9.100712 4.065603 5.629547 8.100288 38 H 8.074624 10.298526 5.830889 3.486540 9.107526 39 H 6.608509 8.667042 4.894245 3.488626 7.466261 40 H 5.125033 7.217523 2.531494 5.640639 6.215330 41 H 4.196908 4.556781 4.942401 10.723179 4.594478 42 H 7.120794 6.243622 8.279353 14.921382 7.130495 43 H 6.708260 6.092760 7.438249 14.686556 6.977188 44 H 3.264807 3.956932 4.075650 10.947807 4.120872 45 H 2.523661 4.182058 2.755785 9.192148 3.748617 46 H 5.638680 6.963335 3.005663 9.656874 6.667035 47 H 6.640032 7.924744 3.473636 10.551806 7.746005 48 H 6.091837 6.952077 4.187243 11.338772 6.995381 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799178 2.544830 1.563289 0.000000 15 C 5.896311 3.918945 2.562302 1.535141 0.000000 16 C 5.461466 2.976649 2.526550 1.506891 2.481698 17 C 7.237825 4.808626 4.825705 3.916773 4.665465 18 C 6.683509 4.390951 4.276057 3.673053 4.351098 19 C 10.353796 8.949659 8.925089 8.920532 9.277440 20 C 7.387546 5.362557 5.286355 4.937424 5.489189 21 C 8.365379 6.396201 6.523602 6.143406 6.775218 22 C 9.237251 7.470445 7.587994 7.340625 7.892493 23 C 9.237465 7.659386 7.622368 7.539138 7.942402 24 C 8.361410 6.822402 6.598011 6.600065 6.885374 25 C 7.393894 5.630924 5.346551 5.240361 5.574672 26 C 3.312238 2.515427 1.525467 2.537262 2.998427 27 C 3.733267 3.583268 2.536151 3.621079 3.663091 28 C 4.392407 4.718427 3.805988 4.763874 4.652945 29 C 4.696470 5.075806 4.348174 5.118548 5.093225 30 C 4.363308 4.385911 3.844229 4.417130 4.635796 31 C 3.673413 3.103701 2.557324 3.122599 3.616078 32 H 3.130963 4.462805 5.222109 6.635888 7.636987 33 H 1.080384 2.861605 3.594204 4.875570 5.920581 34 H 4.389722 2.661079 1.930696 2.485964 3.081552 35 H 4.913535 2.739263 2.163947 1.091797 2.153539 36 H 8.161033 5.769741 5.885201 4.952578 5.662047 37 H 8.606964 6.548199 6.812023 6.305738 7.047747 38 H 10.069864 8.328717 8.547212 8.269706 8.869807 39 H 8.610327 7.278896 6.939982 7.076448 7.228393 40 H 6.852167 5.148951 4.634704 4.618814 4.803941 41 H 4.024899 3.829148 2.732846 3.865115 3.816761 42 H 5.526601 6.122711 5.430973 6.168527 6.056244 43 H 5.006314 5.062279 4.689683 5.088592 5.346705 44 H 2.723268 1.089737 2.184721 2.814955 4.226701 45 H 3.298486 1.089316 2.176825 2.736657 4.182306 46 H 6.074399 4.221432 2.782921 2.168994 1.091234 47 H 6.848082 4.711419 3.512070 2.171571 1.091891 48 H 5.883479 4.244817 2.834000 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792442 24 C 5.542012 4.933572 3.763131 2.452425 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563976 10.535788 7.381047 28 C 6.127381 8.531598 7.912612 11.871850 8.758437 29 C 6.575979 8.989107 8.555117 12.914868 9.551436 30 C 5.869776 8.217959 7.963216 12.726333 9.094279 31 C 4.530914 6.860412 6.611952 11.482051 7.765375 32 H 6.779009 7.973418 7.071317 8.866967 7.150498 33 H 5.740635 7.649353 7.230131 11.270903 8.083608 34 H 2.445984 4.195744 3.181160 7.097615 3.785459 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293476 9.781188 6.924264 42 H 7.639223 10.054426 9.630717 13.933064 10.621333 43 H 6.510205 8.773481 8.659130 13.614190 9.865133 44 H 3.389480 5.162141 5.012135 9.861821 6.124748 45 H 2.567879 3.954249 3.546391 8.108527 4.479408 46 H 2.769450 4.792793 4.198941 8.597065 5.102486 47 H 2.685317 4.465111 4.391712 9.445819 5.586982 48 H 3.436884 5.698995 5.407390 10.257708 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029013 7.928271 6.721074 27 C 8.705555 9.613113 9.370695 8.156626 7.073594 28 C 10.085672 10.994653 10.729912 9.494987 8.434881 29 C 10.841089 11.849030 11.710620 10.531141 9.390523 30 C 10.317580 11.424333 11.447893 10.363329 9.135158 31 C 8.963800 10.093225 10.176067 9.142625 7.883910 32 H 7.917746 8.355841 8.079548 7.322125 6.826748 33 H 9.088034 10.045292 10.103835 9.211446 8.163330 34 H 5.109460 5.999502 5.842554 4.729571 3.542743 35 H 6.797255 8.065738 8.394294 7.543094 6.170719 36 H 2.929112 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061010 8.686968 7.420021 6.437880 42 H 11.917873 12.915114 12.748392 11.548525 10.429308 43 H 11.041042 12.199885 12.307101 11.269289 10.008643 44 H 7.079162 8.231560 8.542496 7.773696 6.544844 45 H 5.410659 6.504528 6.799895 6.087532 4.905409 46 H 6.455640 7.444964 7.325063 6.171705 4.940304 47 H 6.781533 7.939872 8.095295 7.133400 5.819727 48 H 7.837393 8.942277 8.944818 7.837682 6.554638 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621131 6.441406 7.202607 7.212397 33 H 3.159444 3.675157 4.079854 4.074807 3.605345 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761893 4.036653 4.988416 5.045192 4.093228 36 H 7.308962 8.319971 9.601900 10.029281 9.214236 37 H 8.332930 9.145089 10.510853 11.152269 10.504638 38 H 10.048677 10.634194 12.017447 12.841762 12.370593 39 H 8.152598 8.197127 9.483149 10.611969 10.585463 40 H 5.907117 6.143093 7.482437 8.487861 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916942 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319665 3.649356 4.728930 5.434995 5.218826 47 H 4.008406 4.724711 5.634926 5.958565 5.406881 48 H 2.672293 3.194745 3.928183 4.238166 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435052 5.010021 4.969391 0.000000 35 H 2.826931 7.126642 4.785352 3.487392 0.000000 36 H 7.859427 8.783203 8.577354 5.236168 5.210872 37 H 9.129097 8.378779 9.263248 5.637363 6.806616 38 H 11.024131 9.108276 10.881017 7.021756 8.932117 39 H 9.440392 7.369255 9.486297 5.014748 8.081939 40 H 7.132124 6.466929 7.583429 2.759743 5.632369 41 H 3.363346 5.283840 4.234980 3.181685 4.520642 42 H 3.383818 7.982212 4.839188 6.933179 6.051495 43 H 2.132396 7.998775 4.107309 6.554534 4.561649 44 H 2.797581 5.158135 2.682896 3.643480 2.564169 45 H 4.097905 4.599056 3.786454 2.557942 3.027842 46 H 4.242998 7.410248 6.252584 2.657547 3.060027 47 H 4.430193 8.593115 6.840834 3.887160 2.515059 48 H 3.071194 7.888900 5.748360 3.758140 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818520 10.104429 7.357862 5.461427 42 H 11.090582 12.234550 13.913014 11.588420 9.506430 43 H 9.720787 11.144206 13.114233 11.544335 9.240897 44 H 6.057822 7.089680 9.035807 8.288334 6.108122 45 H 4.862738 5.513374 7.320671 6.657508 4.598229 46 H 5.800490 6.886174 8.469150 6.398768 4.061219 47 H 5.352203 6.962529 8.868289 7.552925 5.162307 48 H 6.692199 8.111074 9.929698 8.105336 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490848 6.388968 6.052349 4.763446 4.409809 47 H 4.893711 6.871962 5.985339 4.911933 4.828100 48 H 3.557474 5.133458 4.547519 4.419065 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711092785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000017 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000466 0.000000101 2 9 0.000000333 0.000000908 0.000000486 3 9 -0.000000133 0.000000520 0.000000001 4 8 0.000000008 0.000000013 -0.000000066 5 7 0.000000561 0.000000040 0.000000416 6 7 0.000000534 -0.000000415 0.000000395 7 7 0.000000774 -0.000000358 0.000000484 8 7 -0.000000208 0.000000052 -0.000000178 9 7 -0.000000603 -0.000001731 -0.000001029 10 6 0.000000572 -0.000000630 0.000000365 11 6 0.000000734 -0.000000114 0.000000668 12 6 0.000000367 0.000000041 0.000000245 13 6 -0.000000096 0.000000402 0.000000081 14 6 0.000000023 0.000000572 0.000000138 15 6 -0.000000416 0.000000715 -0.000000077 16 6 -0.000000065 0.000000230 -0.000000036 17 6 -0.000000207 0.000000143 -0.000000078 18 6 -0.000000107 -0.000000226 -0.000000215 19 6 -0.000000219 -0.000001661 -0.000000597 20 6 -0.000000221 -0.000000507 -0.000000332 21 6 -0.000000201 -0.000000714 -0.000000406 22 6 -0.000000240 -0.000000994 -0.000000543 23 6 -0.000000408 -0.000001160 -0.000000660 24 6 -0.000000486 -0.000000961 -0.000000686 25 6 -0.000000375 -0.000000628 -0.000000493 26 6 0.000000034 0.000000483 0.000000247 27 6 0.000000026 0.000000364 0.000000048 28 6 -0.000000115 0.000000621 0.000000234 29 6 0.000000143 0.000000947 0.000000272 30 6 0.000000263 0.000001011 0.000000459 31 6 0.000000090 0.000000853 0.000000447 32 1 0.000000720 -0.000000826 0.000000339 33 1 0.000000725 0.000000260 0.000000664 34 1 -0.000000154 -0.000000085 -0.000000116 35 1 -0.000000043 0.000000739 0.000000198 36 1 -0.000000100 0.000000020 -0.000000093 37 1 -0.000000071 -0.000000599 -0.000000199 38 1 -0.000000188 -0.000001197 -0.000000453 39 1 -0.000000506 -0.000001113 -0.000000763 40 1 -0.000000417 -0.000000520 -0.000000505 41 1 -0.000000149 0.000000203 -0.000000063 42 1 0.000000089 0.000001072 0.000000416 43 1 0.000000305 0.000001264 0.000000625 44 1 0.000000452 0.000000424 0.000000540 45 1 0.000000430 -0.000000046 0.000000322 46 1 -0.000000524 0.000000448 -0.000000280 47 1 -0.000000544 0.000000827 -0.000000222 48 1 -0.000000358 0.000000848 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001731 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 88 DE= -2.05D-11 DEPred=-3.68D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00392 0.00431 0.00544 Eigenvalues --- 0.00861 0.00995 0.01221 0.01541 0.01650 Eigenvalues --- 0.01822 0.01945 0.02027 0.02119 0.02125 Eigenvalues --- 0.02175 0.02192 0.02222 0.02227 0.02233 Eigenvalues --- 0.02238 0.02241 0.02259 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02333 0.02351 0.02444 Eigenvalues --- 0.02517 0.02708 0.03102 0.03291 0.04374 Eigenvalues --- 0.04782 0.04983 0.05189 0.05412 0.05539 Eigenvalues --- 0.05611 0.05979 0.06706 0.06871 0.07311 Eigenvalues --- 0.07459 0.08512 0.08639 0.09547 0.12509 Eigenvalues --- 0.15218 0.15497 0.15771 0.15873 0.15981 Eigenvalues --- 0.15984 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16027 0.16043 0.16263 0.17325 0.17793 Eigenvalues --- 0.19027 0.19315 0.21151 0.22017 0.22109 Eigenvalues --- 0.22370 0.22913 0.23095 0.23359 0.23570 Eigenvalues --- 0.23781 0.24154 0.24521 0.24837 0.25000 Eigenvalues --- 0.25005 0.25246 0.25786 0.26067 0.26883 Eigenvalues --- 0.27681 0.29208 0.29593 0.30248 0.30682 Eigenvalues --- 0.32748 0.33321 0.34040 0.34531 0.34683 Eigenvalues --- 0.34723 0.34834 0.34967 0.35108 0.35506 Eigenvalues --- 0.35534 0.35577 0.35601 0.35603 0.35644 Eigenvalues --- 0.35860 0.35955 0.36054 0.36324 0.36543 Eigenvalues --- 0.38671 0.40356 0.40883 0.42724 0.43015 Eigenvalues --- 0.43303 0.43723 0.45773 0.46083 0.46353 Eigenvalues --- 0.47094 0.47278 0.47625 0.47744 0.48214 Eigenvalues --- 0.48384 0.48743 0.49925 0.51295 0.52397 Eigenvalues --- 0.52680 0.53025 0.54025 0.55650 0.59874 Eigenvalues --- 0.64194 0.67022 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.03520121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44276103D-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 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.300135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926577 6.672191 2 9 0 -1.993573 10.817252 2.821837 3 9 0 2.363529 9.382173 -0.058469 4 8 0 1.085027 8.419787 4.465495 5 7 0 1.126401 11.195080 5.090716 6 7 0 2.138384 10.916524 5.943549 7 7 0 2.709326 12.614123 4.570783 8 7 0 -0.491442 7.381731 6.489787 9 7 0 3.767693 4.254654 11.992280 10 6 0 3.059571 11.790685 5.592812 11 6 0 1.488267 12.206428 4.283105 12 6 0 -0.102283 10.427907 5.114149 13 6 0 -0.055354 9.191507 4.177613 14 6 0 -1.350363 8.337803 4.372578 15 6 0 -1.366107 7.115850 3.443471 16 6 0 -1.476988 7.878973 5.802319 17 6 0 -2.193314 7.229877 8.033594 18 6 0 -0.873917 7.013861 7.765437 19 6 0 2.984738 4.723081 11.280298 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114415 6.372608 10.060451 22 6 0 0.817940 5.811149 10.914694 23 6 0 2.013825 5.303031 10.398440 24 6 0 2.264765 5.363739 9.025173 25 6 0 1.323247 5.924369 8.178957 26 6 0 0.067494 9.650292 2.727967 27 6 0 1.176730 9.297960 1.963409 28 6 0 1.279847 9.738284 0.655708 29 6 0 0.315428 10.527907 0.056548 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896779 10.445722 2.113913 32 1 0 4.015577 11.841441 6.094851 33 1 0 0.838752 12.610024 3.519908 34 1 0 0.919195 7.979469 5.321641 35 1 0 -2.207799 8.972055 4.139022 36 1 0 -2.743532 7.004395 8.934280 37 1 0 -1.027648 6.783501 10.475231 38 1 0 0.628480 5.771615 11.980925 39 1 0 3.192443 4.969936 8.626574 40 1 0 1.512522 5.966316 7.113630 41 1 0 1.953110 8.681982 2.395788 42 1 0 0.435089 10.851229 -0.970227 43 1 0 -1.586103 11.502925 0.395116 44 1 0 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6.330211 9.533031 4.989463 5.950115 18 C 2.540229 6.337081 8.792239 4.087017 5.351449 19 C 8.188028 11.552839 12.274391 7.982235 9.146099 20 C 3.985085 7.619669 9.494323 4.760996 6.050213 21 C 4.700175 8.699634 10.843903 6.077264 7.035207 22 C 6.072747 9.922702 11.642652 6.961932 7.937291 23 C 6.758697 10.191702 11.229810 6.765846 7.979706 24 C 6.291634 9.292773 9.933283 5.614434 7.126034 25 C 4.977399 7.977489 8.994096 4.480363 6.111986 26 C 5.272506 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834296 3.614143 2.349607 4.947249 5.142533 30 C 6.921649 2.343918 3.605512 4.796239 4.704771 31 C 5.608285 1.357258 4.059555 3.682649 3.676431 32 H 8.034975 6.918921 6.829393 4.790682 3.126245 33 H 6.814277 3.423945 5.054577 4.302658 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846439 2.277197 6.219659 3.354741 4.118792 36 H 2.454006 7.243085 10.611570 6.052374 6.878314 37 H 4.423931 8.705091 11.367146 6.577063 7.286630 38 H 6.769689 10.780655 12.688323 7.981412 8.782761 39 H 7.115333 9.735546 9.776754 5.801487 7.451393 40 H 4.919008 7.365037 7.989449 3.635229 5.619719 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357144 2.554438 4.505876 5.762696 5.431492 44 H 4.185149 2.295239 6.140514 3.358886 2.074062 45 H 3.535611 3.823144 6.767166 2.724135 2.043197 46 H 4.195026 4.643158 5.469551 2.620236 5.177939 47 H 3.434884 4.389692 6.570523 3.938311 5.960682 48 H 4.593029 3.474046 4.882165 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144524 11.228512 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911932 0.000000 11 C 2.200812 1.319075 5.662719 11.307425 2.087384 12 C 2.438696 3.602768 3.364968 10.019703 3.476148 13 C 3.302529 4.417277 2.968436 10.002861 4.296658 14 C 4.614012 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936209 3.180531 10.374222 6.786780 16 C 4.724148 6.439220 1.300447 8.885830 5.993809 17 C 6.059972 8.063314 2.302774 7.749629 7.372325 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219243 10.361563 6.488547 1.157307 9.072162 20 C 5.629147 7.863272 2.467351 5.383864 6.848489 21 C 6.532317 8.778752 3.729627 4.825811 7.706461 22 C 7.247118 9.492260 4.874526 3.504984 8.312772 23 C 7.167487 9.375360 5.086740 2.591423 8.141087 24 C 6.351834 8.520991 4.254074 3.506079 7.329287 25 C 5.530199 7.726120 2.875811 4.827494 6.642034 26 C 4.028882 4.377161 4.428326 11.341600 4.662740 27 C 4.402958 4.488228 5.190648 11.520689 4.788668 28 C 5.485125 5.063761 6.536612 12.836567 5.635137 29 C 6.175028 5.519182 7.206666 13.918820 6.306755 30 C 5.915144 5.425254 6.682979 13.780661 6.211378 31 C 4.909173 4.872593 5.357295 12.556622 5.437313 32 H 2.098146 2.150839 6.352811 9.612516 1.081002 33 H 3.229708 2.145554 6.158299 12.254468 3.146472 34 H 3.240291 5.024776 1.926591 8.153871 4.379510 35 H 5.091815 6.134264 3.316792 10.937734 6.148444 36 H 6.934142 8.957835 3.345121 7.701200 8.231037 37 H 6.902303 9.100750 4.065607 5.629547 8.100325 38 H 8.074641 10.298546 5.830891 3.486540 9.107546 39 H 6.608448 8.666974 4.894244 3.488627 7.466190 40 H 5.124973 7.217461 2.531491 5.640639 6.215265 41 H 4.196917 4.556775 4.942400 10.723181 4.594481 42 H 7.120798 6.243616 8.279353 14.921382 7.130496 43 H 6.708262 6.092755 7.438249 14.686551 6.977187 44 H 3.264805 3.956934 4.075644 10.947789 4.120872 45 H 2.523658 4.182059 2.755777 9.192128 3.748615 46 H 5.638684 6.963332 3.005663 9.656882 6.667036 47 H 6.640035 7.924740 3.473646 10.551827 7.746005 48 H 6.091835 6.952066 4.187243 11.338777 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237836 4.808634 4.825708 3.916772 4.665459 18 C 6.683510 4.390951 4.276058 3.673053 4.351097 19 C 10.353773 8.949644 8.925085 8.920533 9.277449 20 C 7.387539 5.362551 5.286354 4.937425 5.489192 21 C 8.365391 6.396209 6.523609 6.143407 6.775217 22 C 9.237256 7.470447 7.587999 7.340626 7.892495 23 C 9.237446 7.659373 7.622365 7.539139 7.942409 24 C 8.361372 6.822376 6.598000 6.600064 6.885385 25 C 7.393859 5.630899 5.346540 5.240360 5.574682 26 C 3.312232 2.515428 1.525467 2.537261 2.998426 27 C 3.733260 3.583270 2.536151 3.621077 3.663087 28 C 4.392401 4.718428 3.805988 4.763872 4.652941 29 C 4.696464 5.075807 4.348174 5.118548 5.093225 30 C 4.363303 4.385911 3.844229 4.417130 4.635798 31 C 3.673408 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389713 2.661075 1.930695 2.485964 3.081553 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161047 5.769750 5.885205 4.952577 5.662041 37 H 8.606997 6.548221 6.812037 6.305742 7.047742 38 H 10.069880 8.328726 8.547221 8.269709 8.869807 39 H 8.610270 7.278859 6.939965 7.076447 7.228409 40 H 6.852113 5.148913 4.634683 4.618812 4.803957 41 H 4.024893 3.829149 2.732845 3.865112 3.816755 42 H 5.526594 6.122712 5.430973 6.168526 6.056244 43 H 5.006309 5.062279 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736658 4.182306 46 H 6.074398 4.221434 2.782925 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171572 1.091891 48 H 5.883470 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292235 6.769295 27 C 4.877804 7.244399 6.563977 10.535788 7.381048 28 C 6.127380 8.531598 7.912612 11.871851 8.758438 29 C 6.575979 8.989108 8.555118 12.914867 9.551436 30 C 5.869776 8.217961 7.963216 12.726330 9.094279 31 C 4.530914 6.860414 6.611953 11.482047 7.765374 32 H 6.779011 7.973429 7.071318 8.866936 7.150490 33 H 5.740635 7.649364 7.230131 11.270882 8.083602 34 H 2.445985 4.195747 3.181162 7.097614 3.785461 35 H 2.120253 4.266508 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054426 9.630717 13.933064 10.621333 43 H 6.510206 8.773483 8.659131 13.614186 9.865132 44 H 3.389481 5.162147 5.012133 9.861804 6.124741 45 H 2.567882 3.954259 3.546390 8.108507 4.479400 46 H 2.769445 4.792780 4.198934 8.597072 5.102484 47 H 2.685319 4.465108 4.391717 9.445839 5.586993 48 H 3.436883 5.698991 5.407389 10.257712 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073295 9.029011 7.928262 6.721064 27 C 8.705563 9.613120 9.370696 8.156618 7.073586 28 C 10.085680 10.994660 10.729913 9.494981 8.434874 29 C 10.841096 11.849036 11.710620 10.531134 9.390516 30 C 10.317586 11.424337 11.447891 10.363320 9.135151 31 C 8.963806 10.093229 10.176064 9.142616 7.883901 32 H 7.917762 8.355848 8.079524 7.322073 6.826703 33 H 9.088046 10.045297 10.103818 9.211411 8.163299 34 H 5.109469 5.999509 5.842553 4.729561 3.542731 35 H 6.797257 8.065739 8.394293 7.543092 6.170717 36 H 2.929107 4.246169 5.260309 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686970 7.420014 6.437872 42 H 11.917880 12.915120 12.748392 11.548519 10.429302 43 H 11.041047 12.199888 12.307098 11.269280 10.008635 44 H 7.079167 8.231559 8.542481 7.773671 6.544820 45 H 5.410666 6.504527 6.799878 6.087501 4.905379 46 H 6.455634 7.444961 7.325068 6.171715 4.940313 47 H 6.781535 7.939879 8.095312 7.133426 5.819752 48 H 7.837391 8.942277 8.944822 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441410 7.202609 7.212397 33 H 3.159433 3.675144 4.079840 4.074794 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332943 9.145103 10.510867 11.152282 10.504650 38 H 10.048686 10.634205 12.017458 12.841772 12.370601 39 H 8.152583 8.197113 9.483137 10.611956 10.585450 40 H 5.907099 6.143076 7.482422 8.487847 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649361 4.728936 5.435004 5.218835 47 H 4.008403 4.724706 5.634919 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238162 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010016 4.969381 0.000000 35 H 2.826930 7.126644 4.785352 3.487393 0.000000 36 H 7.859429 8.783218 8.577368 5.236172 5.210872 37 H 9.129109 8.378820 9.263279 5.637379 6.806620 38 H 11.024138 9.108298 10.881032 7.021767 8.932118 39 H 9.440377 7.369177 9.486245 5.014731 8.081936 40 H 7.132108 6.466861 7.583380 2.759718 5.632366 41 H 3.363347 5.283845 4.234968 3.181685 4.520638 42 H 3.383818 7.982214 4.839175 6.933179 6.051494 43 H 2.132396 7.998774 4.107300 6.554534 4.561649 44 H 2.797583 5.158135 2.682903 3.643477 2.564173 45 H 4.097906 4.599054 3.786457 2.557936 3.027846 46 H 4.243007 7.410249 6.252580 2.657550 3.060027 47 H 4.430190 8.593116 6.840826 3.887166 2.515056 48 H 3.071196 7.888894 5.748349 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818535 10.104442 7.357848 5.461409 42 H 11.090582 12.234563 13.913024 11.588409 9.506418 43 H 9.720789 11.144217 13.114239 11.544322 9.240884 44 H 6.057829 7.089698 9.035813 8.288299 6.108087 45 H 4.862750 5.513398 7.320679 6.657467 4.598186 46 H 5.800476 6.886163 8.469144 6.398784 4.061235 47 H 5.352197 6.962524 8.868292 7.552958 5.162341 48 H 6.692194 8.111071 9.929697 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490850 6.388977 6.052359 4.763450 4.409808 47 H 4.893705 6.871957 5.985337 4.911934 4.828103 48 H 3.557459 5.133455 4.547525 4.419069 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714116673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000006 -0.000007 0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2836 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000507 0.000000119 2 9 0.000000322 0.000000925 0.000000568 3 9 -0.000000134 0.000000531 0.000000043 4 8 -0.000000073 -0.000000047 -0.000000021 5 7 0.000000369 -0.000000075 0.000000385 6 7 0.000000601 -0.000000546 0.000000354 7 7 0.000000691 -0.000000312 0.000000640 8 7 -0.000000103 -0.000000136 -0.000000093 9 7 -0.000000480 -0.000001840 -0.000000914 10 6 0.000000748 -0.000000481 0.000000358 11 6 0.000000756 -0.000000009 0.000000431 12 6 0.000000311 0.000000158 0.000000306 13 6 0.000000092 0.000000298 0.000000153 14 6 -0.000000124 0.000000498 -0.000000041 15 6 -0.000000399 0.000000653 -0.000000180 16 6 -0.000000171 0.000000362 -0.000000051 17 6 0.000000064 0.000000062 -0.000000093 18 6 -0.000000257 -0.000000129 -0.000000008 19 6 -0.000000312 -0.000001582 -0.000000699 20 6 -0.000000253 -0.000000478 -0.000000457 21 6 -0.000000146 -0.000000647 -0.000000386 22 6 -0.000000346 -0.000000959 -0.000000396 23 6 -0.000000429 -0.000001157 -0.000000696 24 6 -0.000000413 -0.000001037 -0.000000792 25 6 -0.000000481 -0.000000640 -0.000000467 26 6 0.000000043 0.000000535 0.000000196 27 6 -0.000000057 0.000000454 0.000000104 28 6 -0.000000018 0.000000654 0.000000099 29 6 0.000000073 0.000000906 0.000000388 30 6 0.000000193 0.000001006 0.000000462 31 6 0.000000225 0.000000790 0.000000365 32 1 0.000000693 -0.000000871 0.000000376 33 1 0.000000725 0.000000215 0.000000714 34 1 -0.000000106 -0.000000064 -0.000000165 35 1 0.000000030 0.000000737 0.000000243 36 1 -0.000000120 0.000000040 -0.000000091 37 1 -0.000000029 -0.000000537 -0.000000212 38 1 -0.000000148 -0.000001127 -0.000000484 39 1 -0.000000553 -0.000001182 -0.000000771 40 1 -0.000000431 -0.000000569 -0.000000497 41 1 -0.000000136 0.000000206 -0.000000057 42 1 0.000000107 0.000001078 0.000000381 43 1 0.000000310 0.000001237 0.000000618 44 1 0.000000505 0.000000373 0.000000522 45 1 0.000000340 -0.000000030 0.000000283 46 1 -0.000000514 0.000000484 -0.000000297 47 1 -0.000000513 0.000000868 -0.000000174 48 1 -0.000000392 0.000000878 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000087 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 89 DE= 3.23D-11 DEPred=-9.30D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00253 0.00301 0.00425 0.00561 Eigenvalues --- 0.00873 0.00994 0.01218 0.01538 0.01654 Eigenvalues --- 0.01821 0.01951 0.02036 0.02122 0.02126 Eigenvalues --- 0.02176 0.02192 0.02222 0.02229 0.02233 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02277 Eigenvalues --- 0.02295 0.02300 0.02332 0.02346 0.02443 Eigenvalues --- 0.02517 0.02707 0.03110 0.03291 0.04376 Eigenvalues --- 0.04775 0.04962 0.05184 0.05453 0.05538 Eigenvalues --- 0.05612 0.05976 0.06708 0.06845 0.07178 Eigenvalues --- 0.07358 0.08510 0.08615 0.09555 0.12633 Eigenvalues --- 0.15249 0.15525 0.15770 0.15873 0.15980 Eigenvalues --- 0.15988 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16030 0.16044 0.16255 0.17310 0.17860 Eigenvalues --- 0.19095 0.19296 0.21095 0.22024 0.22040 Eigenvalues --- 0.22496 0.22957 0.23126 0.23465 0.23589 Eigenvalues --- 0.23775 0.24146 0.24515 0.24826 0.25001 Eigenvalues --- 0.25006 0.25243 0.25788 0.26057 0.26876 Eigenvalues --- 0.27941 0.29207 0.29579 0.30240 0.30888 Eigenvalues --- 0.32751 0.33309 0.34043 0.34559 0.34677 Eigenvalues --- 0.34721 0.34905 0.34979 0.35110 0.35512 Eigenvalues --- 0.35535 0.35578 0.35600 0.35604 0.35652 Eigenvalues --- 0.35856 0.35970 0.36053 0.36328 0.36542 Eigenvalues --- 0.38686 0.40437 0.40882 0.42747 0.43005 Eigenvalues --- 0.43277 0.43723 0.45721 0.46097 0.46432 Eigenvalues --- 0.47167 0.47289 0.47641 0.47776 0.48202 Eigenvalues --- 0.48379 0.48746 0.50098 0.51359 0.52383 Eigenvalues --- 0.52707 0.53029 0.54040 0.55638 0.59916 Eigenvalues --- 0.64181 0.67040 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.93870762D-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: 0.21508 0.78492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 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0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D117 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 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=-2.672386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926590 6.672196 2 9 0 -1.993576 10.817245 2.821832 3 9 0 2.363537 9.382179 -0.058465 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126393 11.195087 5.090715 6 7 0 2.138377 10.916534 5.943549 7 7 0 2.709313 12.614137 4.570786 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767686 4.254631 11.992274 10 6 0 3.059561 11.790699 5.592815 11 6 0 1.488257 12.206437 4.283106 12 6 0 -0.102288 10.427909 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366099 7.115845 3.443473 16 6 0 -1.476984 7.878974 5.802320 17 6 0 -2.193309 7.229890 8.033599 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984733 4.723063 11.280294 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114404 6.372625 10.060454 22 6 0 0.817948 5.811160 10.914695 23 6 0 2.013823 5.303020 10.398438 24 6 0 2.264753 5.363712 9.025168 25 6 0 1.323237 5.924347 8.178953 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297963 1.963411 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315430 10.527904 0.056546 30 6 0 -0.796427 10.886763 0.807892 31 6 0 -0.896779 10.445717 2.113910 32 1 0 4.015566 11.841459 6.094854 33 1 0 0.838741 12.610031 3.519909 34 1 0 0.919198 7.979472 5.321642 35 1 0 -2.207797 8.972049 4.139019 36 1 0 -2.743525 7.004414 8.934287 37 1 0 -1.027628 6.783535 10.475237 38 1 0 0.628496 5.771639 11.980928 39 1 0 3.192423 4.969890 8.626566 40 1 0 1.512505 5.966282 7.113624 41 1 0 1.953117 8.681989 2.395792 42 1 0 0.435091 10.851226 -0.970228 43 1 0 -1.586105 11.502915 0.395110 44 1 0 -0.929100 11.081864 4.838014 45 1 0 -0.242571 10.104486 6.144841 46 1 0 -0.482460 6.499393 3.616569 47 1 0 -2.255732 6.510061 3.627332 48 1 0 -1.374952 7.425215 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479507 3.876184 5.597429 2.845148 0.000000 6 N 5.970052 5.179576 6.199122 3.086729 1.352415 7 N 7.663377 5.329618 5.656419 4.499101 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372240 9 N 9.342498 12.663217 13.171321 9.010970 10.137942 10 C 7.248510 5.844668 6.182425 4.066034 2.084225 11 C 6.630733 4.023473 5.252789 3.812419 1.343877 12 C 4.117060 2.997210 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848911 15 C 3.698397 3.805328 5.595535 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950107 18 C 2.540229 6.337081 8.792239 4.087017 5.351448 19 C 8.188027 11.552843 12.274392 7.982238 9.146114 20 C 3.985085 7.619670 9.494323 4.760997 6.050217 21 C 4.700176 8.699631 10.843898 6.077259 7.035199 22 C 6.072748 9.922701 11.642648 6.961928 7.937288 23 C 6.758696 10.191706 11.229811 6.765848 7.979718 24 C 6.291633 9.292780 9.933289 5.614443 7.126059 25 C 4.977398 7.977496 8.994103 4.480373 6.112009 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670663 29 C 7.834294 3.614143 2.349607 4.947249 5.142533 30 C 6.921646 2.343918 3.605512 4.796239 4.704772 31 C 5.608281 1.357258 4.059555 3.682649 3.676432 32 H 8.034963 6.918921 6.829392 4.790683 3.126245 33 H 6.814264 3.423947 5.054581 4.302662 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277195 6.219660 3.354741 4.118792 36 H 2.454006 7.243080 10.611571 6.052372 6.878303 37 H 4.423932 8.705083 11.367138 6.577053 7.286609 38 H 6.769690 10.780651 12.688316 7.981406 8.782752 39 H 7.115332 9.735557 9.776764 5.801501 7.451429 40 H 4.919006 7.365048 7.989460 3.635248 5.619755 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109924 43 H 7.357140 2.554438 4.505876 5.762696 5.431493 44 H 4.185136 2.295239 6.140513 3.358886 2.074062 45 H 3.535597 3.823144 6.767165 2.724135 2.043197 46 H 4.195033 4.643158 5.469555 2.620236 5.177939 47 H 3.434896 4.389691 6.570526 3.938311 5.960682 48 H 4.593036 3.474046 4.882168 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144544 11.228534 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911955 0.000000 11 C 2.200812 1.319075 5.662724 11.307444 2.087384 12 C 2.438696 3.602768 3.364972 10.019715 3.476148 13 C 3.302528 4.417278 2.968438 10.002866 4.296659 14 C 4.614011 5.899770 2.476771 10.046215 5.732267 15 C 5.742557 6.936211 3.180527 10.374213 6.786781 16 C 4.724146 6.439218 1.300447 8.885830 5.993808 17 C 6.059963 8.063305 2.302774 7.749628 7.372316 18 C 5.255854 7.376203 1.381629 6.857402 6.558252 19 C 8.219261 10.361583 6.488546 1.157307 9.072183 20 C 5.629152 7.863277 2.467350 5.383864 6.848495 21 C 6.532307 8.778742 3.729625 4.825811 7.706451 22 C 7.247114 9.492257 4.874525 3.504984 8.312769 23 C 7.167502 9.375375 5.086739 2.591423 8.141103 24 C 6.351865 8.521022 4.254074 3.506078 7.329321 25 C 5.530227 7.726148 2.875812 4.827494 6.642064 26 C 4.028882 4.377163 4.428328 11.341603 4.662741 27 C 4.402957 4.488230 5.190650 11.520692 4.788668 28 C 5.485124 5.063764 6.536613 12.836569 5.635137 29 C 6.175028 5.519185 7.206667 13.918823 6.306756 30 C 5.915145 5.425257 6.682980 13.780665 6.211379 31 C 4.909173 4.872596 5.357296 12.556626 5.437314 32 H 2.098146 2.150840 6.352815 9.612542 1.081002 33 H 3.229708 2.145554 6.158303 12.254485 3.146472 34 H 3.240293 5.024780 1.926592 8.153874 4.379514 35 H 5.091815 6.134264 3.316793 10.937735 6.148445 36 H 6.934130 8.957822 3.345121 7.701199 8.231025 37 H 6.902279 9.100725 4.065605 5.629547 8.100299 38 H 8.074629 10.298533 5.830890 3.486540 9.107533 39 H 6.608492 8.667021 4.894245 3.488627 7.466240 40 H 5.125016 7.217504 2.531493 5.640640 6.215310 41 H 4.196915 4.556777 4.942401 10.723182 4.594481 42 H 7.120798 6.243619 8.279354 14.921385 7.130497 43 H 6.708262 6.092758 7.438250 14.686556 6.977189 44 H 3.264806 3.956934 4.075647 10.947801 4.120872 45 H 2.523658 4.182058 2.755782 9.192141 3.748616 46 H 5.638683 6.963335 3.005657 9.656870 6.667036 47 H 6.640035 7.924741 3.473641 10.551815 7.746006 48 H 6.091834 6.952069 4.187240 11.338768 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237826 4.808626 4.825705 3.916773 4.665463 18 C 6.683509 4.390950 4.276058 3.673052 4.351096 19 C 10.353789 8.949655 8.925089 8.920532 9.277441 20 C 7.387544 5.362555 5.286355 4.937424 5.489188 21 C 8.365383 6.396203 6.523604 6.143406 6.775216 22 C 9.237253 7.470445 7.587997 7.340625 7.892492 23 C 9.237460 7.659382 7.622368 7.539138 7.942401 24 C 8.361398 6.822394 6.598009 6.600064 6.885374 25 C 7.393883 5.630916 5.346548 5.240360 5.574672 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583269 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635889 7.636986 33 H 1.080384 2.861606 3.594200 4.875567 5.920577 34 H 4.389717 2.661077 1.930696 2.485964 3.081550 35 H 4.913536 2.739265 2.163947 1.091797 2.153540 36 H 8.161035 5.769741 5.885202 4.952577 5.662045 37 H 8.606975 6.548205 6.812028 6.305739 7.047744 38 H 10.069870 8.328719 8.547216 8.269707 8.869805 39 H 8.610310 7.278885 6.939978 7.076447 7.228395 40 H 6.852150 5.148940 4.634699 4.618813 4.803943 41 H 4.024895 3.829149 2.732845 3.865113 3.816757 42 H 5.526597 6.122712 5.430973 6.168526 6.056246 43 H 5.006312 5.062279 4.689683 5.088592 5.346709 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074400 4.221434 2.782925 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381049 28 C 6.127381 8.531598 7.912613 11.871853 8.758439 29 C 6.575979 8.989106 8.555117 12.914870 9.551437 30 C 5.869776 8.217959 7.963216 12.726334 9.094280 31 C 4.530913 6.860412 6.611952 11.482051 7.765375 32 H 6.779010 7.973419 7.071317 8.866959 7.150496 33 H 5.740634 7.649355 7.230130 11.270897 8.083606 34 H 2.445985 4.195746 3.181162 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703146 36 H 3.489727 1.079266 2.204936 6.597064 2.932591 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401413 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162139 5.012133 9.861815 6.124745 45 H 2.567879 3.954249 3.546389 8.108519 4.479404 46 H 2.769445 4.792784 4.198933 8.597060 5.102479 47 H 2.685320 4.465114 4.391716 9.445828 5.586988 48 H 3.436883 5.698995 5.407388 10.257704 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073293 9.029014 7.928270 6.721072 27 C 8.705559 9.613117 9.370697 8.156625 7.073593 28 C 10.085676 10.994657 10.729914 9.494987 8.434881 29 C 10.841092 11.849033 11.710622 10.531141 9.390522 30 C 10.317582 11.424335 11.447893 10.363327 9.135157 31 C 8.963802 10.093227 10.176067 9.142623 7.883908 32 H 7.917751 8.355844 8.079542 7.322110 6.826735 33 H 9.088039 10.045294 10.103830 9.211435 8.163320 34 H 5.109464 5.999506 5.842555 4.729569 3.542741 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267699 9.061014 8.686971 7.420021 6.437879 42 H 11.917876 12.915117 12.748394 11.548525 10.429308 43 H 11.041044 12.199886 12.307101 11.269287 10.008642 44 H 7.079162 8.231558 8.542490 7.773688 6.544836 45 H 5.410660 6.504526 6.799888 6.087521 4.905398 46 H 6.455632 7.444956 7.325058 6.171701 4.940300 47 H 6.781536 7.939876 8.095302 7.133410 5.819737 48 H 7.837390 8.942274 8.944815 7.837678 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621135 6.441410 7.202610 7.212399 33 H 3.159438 3.675149 4.079845 4.074799 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214235 37 H 8.332934 9.145094 10.510858 11.152274 10.504642 38 H 10.048680 10.634199 12.017452 12.841766 12.370596 39 H 8.152595 8.197125 9.483148 10.611967 10.585461 40 H 5.907113 6.143089 7.482434 8.487858 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649363 4.728939 5.435006 5.218837 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194736 3.928175 4.238164 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010020 4.969385 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859426 8.783205 8.577357 5.236171 5.210872 37 H 9.129101 8.378792 9.263259 5.637370 6.806618 38 H 11.024134 9.108283 10.881022 7.021761 8.932118 39 H 9.440389 7.369233 9.486280 5.014744 8.081939 40 H 7.132120 6.466909 7.583413 2.759737 5.632368 41 H 3.363346 5.283844 4.234972 3.181685 4.520639 42 H 3.383818 7.982215 4.839180 6.933178 6.051493 43 H 2.132395 7.998776 4.107305 6.554534 4.561648 44 H 2.797584 5.158135 2.682901 3.643479 2.564172 45 H 4.097906 4.599054 3.786456 2.557939 3.027846 46 H 4.243008 7.410250 6.252584 2.657546 3.060027 47 H 4.430191 8.593117 6.840829 3.887163 2.515056 48 H 3.071197 7.888894 5.748353 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818526 10.104435 7.357860 5.461424 42 H 11.090581 12.234555 13.913018 11.588419 9.506428 43 H 9.720785 11.144209 13.114235 11.544332 9.240894 44 H 6.057820 7.089683 9.035807 8.288323 6.108111 45 H 4.862739 5.513380 7.320672 6.657494 4.598214 46 H 5.800481 6.886165 8.469141 6.398766 4.061218 47 H 5.352205 6.962530 8.868293 7.552937 5.162320 48 H 6.692199 8.111072 9.929695 8.105332 5.719438 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490853 6.388980 6.052360 4.763449 4.409807 47 H 4.893707 6.871958 5.985336 4.911933 4.828102 48 H 3.557461 5.133456 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712078149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000470 0.000000093 2 9 0.000000341 0.000000921 0.000000533 3 9 -0.000000136 0.000000519 0.000000020 4 8 -0.000000045 -0.000000001 -0.000000036 5 7 0.000000528 -0.000000098 0.000000477 6 7 0.000000460 -0.000000396 0.000000253 7 7 0.000000832 -0.000000281 0.000000602 8 7 -0.000000235 0.000000012 -0.000000219 9 7 -0.000000503 -0.000001789 -0.000000941 10 6 0.000000692 -0.000000612 0.000000383 11 6 0.000000642 -0.000000131 0.000000538 12 6 0.000000394 0.000000157 0.000000342 13 6 -0.000000037 0.000000358 0.000000101 14 6 -0.000000091 0.000000533 0.000000053 15 6 -0.000000381 0.000000689 -0.000000125 16 6 -0.000000023 0.000000259 0.000000067 17 6 -0.000000157 0.000000073 -0.000000054 18 6 -0.000000135 -0.000000109 -0.000000266 19 6 -0.000000414 -0.000001550 -0.000000773 20 6 -0.000000223 -0.000000523 -0.000000301 21 6 -0.000000181 -0.000000710 -0.000000338 22 6 -0.000000257 -0.000001034 -0.000000497 23 6 -0.000000357 -0.000001178 -0.000000664 24 6 -0.000000422 -0.000000985 -0.000000640 25 6 -0.000000366 -0.000000646 -0.000000504 26 6 0.000000069 0.000000516 0.000000211 27 6 -0.000000043 0.000000424 0.000000075 28 6 -0.000000044 0.000000631 0.000000172 29 6 0.000000096 0.000000921 0.000000344 30 6 0.000000213 0.000001017 0.000000472 31 6 0.000000180 0.000000823 0.000000417 32 1 0.000000717 -0.000000852 0.000000355 33 1 0.000000705 0.000000244 0.000000642 34 1 -0.000000114 -0.000000113 -0.000000108 35 1 0.000000014 0.000000737 0.000000225 36 1 -0.000000115 0.000000026 -0.000000076 37 1 -0.000000061 -0.000000590 -0.000000222 38 1 -0.000000182 -0.000001175 -0.000000482 39 1 -0.000000539 -0.000001109 -0.000000767 40 1 -0.000000423 -0.000000513 -0.000000501 41 1 -0.000000144 0.000000194 -0.000000070 42 1 0.000000101 0.000001079 0.000000387 43 1 0.000000314 0.000001255 0.000000618 44 1 0.000000479 0.000000369 0.000000507 45 1 0.000000361 -0.000000018 0.000000283 46 1 -0.000000533 0.000000476 -0.000000309 47 1 -0.000000526 0.000000844 -0.000000185 48 1 -0.000000390 0.000000865 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 90 DE= -4.96D-11 DEPred=-2.67D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00290 0.00388 0.00430 0.00569 Eigenvalues --- 0.00876 0.00992 0.01215 0.01546 0.01649 Eigenvalues --- 0.01822 0.01949 0.02042 0.02120 0.02126 Eigenvalues --- 0.02176 0.02192 0.02222 0.02228 0.02233 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02332 0.02350 0.02448 Eigenvalues --- 0.02518 0.02711 0.03101 0.03300 0.04362 Eigenvalues --- 0.04783 0.04974 0.05188 0.05421 0.05538 Eigenvalues --- 0.05612 0.05980 0.06704 0.06847 0.07271 Eigenvalues --- 0.07405 0.08511 0.08622 0.09542 0.12514 Eigenvalues --- 0.15223 0.15458 0.15759 0.15876 0.15972 Eigenvalues --- 0.15984 0.15999 0.16001 0.16004 0.16005 Eigenvalues --- 0.16026 0.16043 0.16260 0.17314 0.17773 Eigenvalues --- 0.19003 0.19326 0.21220 0.21986 0.22029 Eigenvalues --- 0.22470 0.22963 0.23113 0.23416 0.23568 Eigenvalues --- 0.23774 0.24136 0.24520 0.24816 0.25002 Eigenvalues --- 0.25009 0.25248 0.25787 0.26063 0.26774 Eigenvalues --- 0.27778 0.29232 0.29575 0.30258 0.30700 Eigenvalues --- 0.32750 0.33323 0.34049 0.34532 0.34682 Eigenvalues --- 0.34726 0.34825 0.34962 0.35122 0.35509 Eigenvalues --- 0.35534 0.35577 0.35600 0.35600 0.35648 Eigenvalues --- 0.35860 0.35954 0.36042 0.36330 0.36509 Eigenvalues --- 0.38629 0.40341 0.40694 0.42707 0.42841 Eigenvalues --- 0.43303 0.43700 0.45825 0.46079 0.46347 Eigenvalues --- 0.47118 0.47275 0.47632 0.47729 0.48208 Eigenvalues --- 0.48386 0.48730 0.49918 0.51313 0.52363 Eigenvalues --- 0.52679 0.53011 0.54031 0.55644 0.59846 Eigenvalues --- 0.64172 0.67057 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.10305455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45145246D-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 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.700165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926577 6.672191 2 9 0 -1.993573 10.817253 2.821837 3 9 0 2.363528 9.382173 -0.058470 4 8 0 1.085027 8.419787 4.465494 5 7 0 1.126401 11.195079 5.090717 6 7 0 2.138382 10.916522 5.943552 7 7 0 2.709329 12.614120 4.570787 8 7 0 -0.491442 7.381731 6.489787 9 7 0 3.767694 4.254657 11.992280 10 6 0 3.059571 11.790682 5.592817 11 6 0 1.488270 12.206425 4.283106 12 6 0 -0.102284 10.427906 5.114149 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350363 8.337803 4.372577 15 6 0 -1.366108 7.115850 3.443470 16 6 0 -1.476988 7.878973 5.802319 17 6 0 -2.193314 7.229877 8.033594 18 6 0 -0.873917 7.013861 7.765436 19 6 0 2.984739 4.723083 11.280298 20 6 0 0.121512 6.431386 8.682719 21 6 0 -0.114415 6.372608 10.060450 22 6 0 0.817940 5.811150 10.914693 23 6 0 2.013826 5.303033 10.398440 24 6 0 2.264765 5.363741 9.025173 25 6 0 1.323248 5.924371 8.178956 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176730 9.297960 1.963408 28 6 0 1.279846 9.738285 0.655707 29 6 0 0.315427 10.527907 0.056547 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896779 10.445722 2.113913 32 1 0 4.015576 11.841437 6.094857 33 1 0 0.838757 12.610022 3.519908 34 1 0 0.919195 7.979469 5.321640 35 1 0 -2.207799 8.972055 4.139022 36 1 0 -2.743531 7.004395 8.934279 37 1 0 -1.027648 6.783501 10.475231 38 1 0 0.628480 5.771616 11.980925 39 1 0 3.192444 4.969938 8.626574 40 1 0 1.512523 5.966318 7.113630 41 1 0 1.953110 8.681982 2.395787 42 1 0 0.435088 10.851230 -0.970227 43 1 0 -1.586104 11.502926 0.395116 44 1 0 -0.929094 11.081865 4.838017 45 1 0 -0.242568 10.104483 6.144841 46 1 0 -0.482472 6.499394 3.616564 47 1 0 -2.255744 6.510068 3.627329 48 1 0 -1.374962 7.425222 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914173 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479518 3.876184 5.597431 2.845147 0.000000 6 N 5.970061 5.179576 6.199127 3.086729 1.352415 7 N 7.663389 5.329619 5.656418 4.499096 2.188530 8 N 2.551466 5.245290 7.418375 2.767774 4.372234 9 N 9.342498 12.663210 13.171320 9.010967 10.137922 10 C 7.248520 5.844669 6.182429 4.066031 2.084225 11 C 6.630746 4.023474 5.252786 3.812414 1.343877 12 C 4.117072 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698390 3.805328 5.595533 2.958522 5.056296 16 C 1.734963 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330211 9.533031 4.989463 5.950114 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552838 12.274391 7.982235 9.146096 20 C 3.985085 7.619669 9.494323 4.760996 6.050211 21 C 4.700175 8.699634 10.843903 6.077264 7.035204 22 C 6.072747 9.922701 11.642653 6.961932 7.937288 23 C 6.758697 10.191702 11.229810 6.765846 7.979703 24 C 6.291634 9.292772 9.933283 5.614434 7.126031 25 C 4.977399 7.977489 8.994096 4.480363 6.111983 26 C 5.272506 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142534 30 C 6.921649 2.343918 3.605512 4.796239 4.704773 31 C 5.608285 1.357258 4.059555 3.682649 3.676433 32 H 8.034972 6.918922 6.829398 4.790682 3.126245 33 H 6.814278 3.423947 5.054574 4.302656 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243085 10.611570 6.052374 6.878312 37 H 4.423931 8.705091 11.367147 6.577063 7.286627 38 H 6.769689 10.780654 12.688323 7.981412 8.782758 39 H 7.115333 9.735545 9.776754 5.801487 7.451389 40 H 4.919008 7.365037 7.989449 3.635228 5.619716 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357144 2.554438 4.505876 5.762696 5.431493 44 H 4.185151 2.295238 6.140513 3.358886 2.074062 45 H 3.535609 3.823142 6.767166 2.724135 2.043197 46 H 4.195025 4.643159 5.469553 2.620238 5.177939 47 H 3.434884 4.389691 6.570523 3.938312 5.960682 48 H 4.593029 3.474046 4.882165 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426926 0.000000 9 N 9.144519 11.228505 7.628648 0.000000 10 C 1.317482 1.358406 5.731762 9.911924 0.000000 11 C 2.200812 1.319075 5.662718 11.307420 2.087384 12 C 2.438696 3.602768 3.364968 10.019702 3.476148 13 C 3.302529 4.417277 2.968436 10.002861 4.296658 14 C 4.614011 5.899769 2.476771 10.046216 5.732266 15 C 5.742558 6.936209 3.180531 10.374223 6.786780 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059968 8.063312 2.302774 7.749629 7.372322 18 C 5.255851 7.376201 1.381629 6.857402 6.558248 19 C 8.219238 10.361557 6.488547 1.157307 9.072155 20 C 5.629142 7.863267 2.467351 5.383864 6.848484 21 C 6.532312 8.778747 3.729627 4.825811 7.706455 22 C 7.247112 9.492255 4.874526 3.504984 8.312766 23 C 7.167482 9.375354 5.086740 2.591423 8.141080 24 C 6.351829 8.520985 4.254074 3.506079 7.329280 25 C 5.530195 7.726115 2.875811 4.827494 6.642028 26 C 4.028884 4.377162 4.428326 11.341600 4.662742 27 C 4.402961 4.488229 5.190648 11.520689 4.788670 28 C 5.485128 5.063763 6.536612 12.836567 5.635140 29 C 6.175031 5.519185 7.206666 13.918820 6.306759 30 C 5.915147 5.425257 6.682979 13.780660 6.211381 31 C 4.909174 4.872596 5.357295 12.556622 5.437315 32 H 2.098146 2.150840 6.352807 9.612506 1.081002 33 H 3.229708 2.145554 6.158298 12.254464 3.146472 34 H 3.240288 5.024773 1.926591 8.153871 4.379507 35 H 5.091814 6.134265 3.316792 10.937734 6.148444 36 H 6.934138 8.957833 3.345121 7.701200 8.231033 37 H 6.902299 9.100746 4.065607 5.629547 8.100320 38 H 8.074635 10.298541 5.830891 3.486540 9.107540 39 H 6.608443 8.666968 4.894244 3.488627 7.466183 40 H 5.124969 7.217456 2.531491 5.640639 6.215259 41 H 4.196919 4.556775 4.942400 10.723181 4.594483 42 H 7.120801 6.243619 8.279353 14.921382 7.130500 43 H 6.708264 6.092759 7.438249 14.686551 6.977191 44 H 3.264805 3.956935 4.075644 10.947789 4.120873 45 H 2.523657 4.182059 2.755777 9.192128 3.748615 46 H 5.638685 6.963333 3.005663 9.656883 6.667036 47 H 6.640035 7.924740 3.473647 10.551829 7.746005 48 H 6.091835 6.952067 4.187244 11.338778 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237835 4.808634 4.825708 3.916772 4.665459 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353768 8.949643 8.925085 8.920533 9.277450 20 C 7.387536 5.362551 5.286354 4.937425 5.489193 21 C 8.365388 6.396209 6.523608 6.143408 6.775218 22 C 9.237253 7.470446 7.587999 7.340626 7.892496 23 C 9.237442 7.659372 7.622365 7.539139 7.942410 24 C 8.361367 6.822375 6.598000 6.600064 6.885386 25 C 7.393855 5.630899 5.346539 5.240360 5.574683 26 C 3.312232 2.515428 1.525467 2.537261 2.998426 27 C 3.733260 3.583270 2.536151 3.621077 3.663088 28 C 4.392401 4.718428 3.805988 4.763872 4.652942 29 C 4.696465 5.075807 4.348174 5.118548 5.093225 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389710 2.661075 1.930695 2.485965 3.081554 35 H 4.913537 2.739265 2.163947 1.091797 2.153540 36 H 8.161046 5.769750 5.885205 4.952577 5.662040 37 H 8.606995 6.548220 6.812037 6.305742 7.047742 38 H 10.069877 8.328726 8.547221 8.269709 8.869807 39 H 8.610265 7.278859 6.939965 7.076447 7.228410 40 H 6.852109 5.148912 4.634683 4.618812 4.803958 41 H 4.024891 3.829149 2.732845 3.865112 3.816755 42 H 5.526596 6.122712 5.430972 6.168526 6.056245 43 H 5.006311 5.062278 4.689683 5.088593 5.346709 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074398 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292235 6.769295 27 C 4.877804 7.244399 6.563977 10.535788 7.381048 28 C 6.127380 8.531598 7.912612 11.871851 8.758438 29 C 6.575979 8.989108 8.555117 12.914867 9.551436 30 C 5.869776 8.217961 7.963216 12.726330 9.094279 31 C 4.530914 6.860414 6.611952 11.482047 7.765374 32 H 6.779009 7.973424 7.071313 8.866927 7.150483 33 H 5.740636 7.649364 7.230130 11.270878 8.083600 34 H 2.445985 4.195747 3.181162 7.097614 3.785460 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054426 9.630717 13.933064 10.621333 43 H 6.510206 8.773483 8.659130 13.614186 9.865132 44 H 3.389482 5.162149 5.012134 9.861804 6.124742 45 H 2.567881 3.954258 3.546389 8.108507 4.479399 46 H 2.769444 4.792779 4.198934 8.597072 5.102485 47 H 2.685320 4.465108 4.391718 9.445841 5.586995 48 H 3.436883 5.698992 5.407389 10.257713 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029011 7.928262 6.721064 27 C 8.705563 9.613120 9.370696 8.156618 7.073585 28 C 10.085680 10.994660 10.729913 9.494981 8.434874 29 C 10.841096 11.849036 11.710620 10.531134 9.390516 30 C 10.317586 11.424337 11.447890 10.363320 9.135150 31 C 8.963806 10.093229 10.176064 9.142615 7.883901 32 H 7.917755 8.355840 8.079515 7.322065 6.826696 33 H 9.088045 10.045295 10.103815 9.211407 8.163296 34 H 5.109469 5.999509 5.842553 4.729561 3.542731 35 H 6.797257 8.065739 8.394293 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686970 7.420014 6.437872 42 H 11.917880 12.915120 12.748392 11.548519 10.429302 43 H 11.041047 12.199887 12.307098 11.269280 10.008635 44 H 7.079168 8.231559 8.542481 7.773671 6.544820 45 H 5.410666 6.504527 6.799878 6.087501 4.905379 46 H 6.455634 7.444961 7.325069 6.171716 4.940314 47 H 6.781537 7.939881 8.095314 7.133428 5.819754 48 H 7.837392 8.942278 8.944822 7.837688 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441415 7.202614 7.212401 33 H 3.159433 3.675142 4.079838 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332943 9.145103 10.510867 11.152282 10.504649 38 H 10.048686 10.634205 12.017458 12.841772 12.370601 39 H 8.152583 8.197113 9.483137 10.611956 10.585449 40 H 5.907099 6.143075 7.482422 8.487847 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649362 4.728938 5.435005 5.218836 47 H 4.008403 4.724706 5.634919 5.958559 5.406878 48 H 2.672288 3.194733 3.928172 4.238162 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010013 4.969379 0.000000 35 H 2.826931 7.126643 4.785354 3.487393 0.000000 36 H 7.859429 8.783213 8.577369 5.236172 5.210872 37 H 9.129109 8.378813 9.263279 5.637378 6.806620 38 H 11.024138 9.108290 10.881030 7.021766 8.932118 39 H 9.440377 7.369168 9.486241 5.014731 8.081936 40 H 7.132108 6.466854 7.583376 2.759718 5.632366 41 H 3.363346 5.283848 4.234965 3.181685 4.520639 42 H 3.383818 7.982219 4.839174 6.933179 6.051494 43 H 2.132395 7.998778 4.107302 6.554534 4.561650 44 H 2.797582 5.158135 2.682903 3.643478 2.564173 45 H 4.097905 4.599054 3.786458 2.557936 3.027844 46 H 4.243008 7.410250 6.252580 2.657551 3.060027 47 H 4.430190 8.593116 6.840826 3.887168 2.515056 48 H 3.071196 7.888894 5.748349 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818535 10.104442 7.357848 5.461409 42 H 11.090582 12.234563 13.913024 11.588408 9.506418 43 H 9.720789 11.144217 13.114239 11.544321 9.240884 44 H 6.057831 7.089699 9.035813 8.288299 6.108087 45 H 4.862749 5.513397 7.320679 6.657466 4.598185 46 H 5.800475 6.886163 8.469145 6.398785 4.061237 47 H 5.352198 6.962525 8.868294 7.552961 5.162344 48 H 6.692195 8.111071 9.929697 8.105345 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490852 6.388979 6.052360 4.763451 4.409808 47 H 4.893706 6.871956 5.985336 4.911934 4.828102 48 H 3.557458 5.133455 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714785225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000006 0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2942 2766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2216 1098. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000485 0.000000114 2 9 0.000000293 0.000000917 0.000000540 3 9 -0.000000138 0.000000539 0.000000041 4 8 -0.000000090 -0.000000004 -0.000000051 5 7 0.000000457 -0.000000098 0.000000294 6 7 0.000000608 -0.000000527 0.000000438 7 7 0.000000676 -0.000000422 0.000000562 8 7 -0.000000052 -0.000000088 -0.000000109 9 7 -0.000000408 -0.000001889 -0.000000848 10 6 0.000000687 -0.000000473 0.000000351 11 6 0.000000761 0.000000128 0.000000535 12 6 0.000000302 0.000000109 0.000000331 13 6 0.000000126 0.000000261 0.000000140 14 6 -0.000000111 0.000000475 0.000000021 15 6 -0.000000394 0.000000695 -0.000000153 16 6 -0.000000288 0.000000389 -0.000000128 17 6 -0.000000023 0.000000118 -0.000000094 18 6 -0.000000289 -0.000000208 0.000000017 19 6 -0.000000631 -0.000001384 -0.000000987 20 6 -0.000000239 -0.000000479 -0.000000422 21 6 -0.000000145 -0.000000660 -0.000000329 22 6 -0.000000127 -0.000001036 -0.000000488 23 6 -0.000000326 -0.000001225 -0.000000591 24 6 -0.000000447 -0.000001061 -0.000000558 25 6 -0.000000396 -0.000000678 -0.000000478 26 6 0.000000066 0.000000531 0.000000214 27 6 -0.000000041 0.000000441 0.000000092 28 6 -0.000000031 0.000000638 0.000000121 29 6 0.000000084 0.000000919 0.000000368 30 6 0.000000200 0.000001013 0.000000456 31 6 0.000000221 0.000000812 0.000000371 32 1 0.000000685 -0.000000867 0.000000365 33 1 0.000000727 0.000000198 0.000000709 34 1 -0.000000122 -0.000000075 -0.000000169 35 1 0.000000023 0.000000737 0.000000229 36 1 -0.000000099 0.000000049 -0.000000093 37 1 -0.000000051 -0.000000531 -0.000000215 38 1 -0.000000169 -0.000001125 -0.000000511 39 1 -0.000000580 -0.000001159 -0.000000784 40 1 -0.000000439 -0.000000558 -0.000000526 41 1 -0.000000140 0.000000203 -0.000000061 42 1 0.000000100 0.000001073 0.000000389 43 1 0.000000309 0.000001237 0.000000613 44 1 0.000000498 0.000000374 0.000000509 45 1 0.000000353 0.000000002 0.000000331 46 1 -0.000000509 0.000000481 -0.000000293 47 1 -0.000000513 0.000000849 -0.000000185 48 1 -0.000000398 0.000000877 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000081 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 91 DE= 1.05D-11 DEPred=-3.70D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00258 0.00303 0.00423 0.00574 Eigenvalues --- 0.00879 0.00992 0.01222 0.01541 0.01653 Eigenvalues --- 0.01821 0.01953 0.02036 0.02122 0.02127 Eigenvalues --- 0.02176 0.02192 0.02221 0.02230 0.02233 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02277 Eigenvalues --- 0.02294 0.02301 0.02332 0.02345 0.02450 Eigenvalues --- 0.02517 0.02712 0.03103 0.03300 0.04373 Eigenvalues --- 0.04770 0.04962 0.05184 0.05457 0.05536 Eigenvalues --- 0.05611 0.05975 0.06707 0.06831 0.07214 Eigenvalues --- 0.07316 0.08507 0.08609 0.09553 0.12631 Eigenvalues --- 0.15227 0.15517 0.15765 0.15872 0.15975 Eigenvalues --- 0.15989 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16045 0.16241 0.17295 0.17849 Eigenvalues --- 0.19095 0.19307 0.21164 0.22021 0.22031 Eigenvalues --- 0.22526 0.22983 0.23159 0.23508 0.23623 Eigenvalues --- 0.23802 0.24150 0.24514 0.24824 0.25001 Eigenvalues --- 0.25010 0.25241 0.25789 0.26054 0.26865 Eigenvalues --- 0.28017 0.29218 0.29561 0.30238 0.30927 Eigenvalues --- 0.32780 0.33293 0.34063 0.34565 0.34672 Eigenvalues --- 0.34722 0.34913 0.34972 0.35120 0.35506 Eigenvalues --- 0.35535 0.35577 0.35596 0.35601 0.35657 Eigenvalues --- 0.35855 0.35970 0.36044 0.36342 0.36494 Eigenvalues --- 0.38686 0.40479 0.40961 0.42740 0.43046 Eigenvalues --- 0.43264 0.43704 0.45751 0.46083 0.46453 Eigenvalues --- 0.47172 0.47283 0.47642 0.47764 0.48224 Eigenvalues --- 0.48379 0.48730 0.50076 0.51351 0.52380 Eigenvalues --- 0.52686 0.53024 0.54046 0.55644 0.59905 Eigenvalues --- 0.64171 0.67070 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.73430971D-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: 0.18311 0.81689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.104902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926588 6.672195 2 9 0 -1.993575 10.817246 2.821833 3 9 0 2.363535 9.382178 -0.058466 4 8 0 1.085029 8.419791 4.465497 5 7 0 1.126395 11.195084 5.090716 6 7 0 2.138376 10.916531 5.943552 7 7 0 2.709318 12.614131 4.570787 8 7 0 -0.491440 7.381729 6.489786 9 7 0 3.767689 4.254638 11.992275 10 6 0 3.059562 11.790694 5.592818 11 6 0 1.488261 12.206432 4.283106 12 6 0 -0.102288 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366101 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802319 17 6 0 -2.193309 7.229888 8.033598 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984735 4.723068 11.280294 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114406 6.372621 10.060453 22 6 0 0.817947 5.811158 10.914694 23 6 0 2.013824 5.303023 10.398438 24 6 0 2.264756 5.363719 9.025169 25 6 0 1.323240 5.924353 8.178953 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176733 9.297962 1.963410 28 6 0 1.279851 9.738286 0.655709 29 6 0 0.315429 10.527905 0.056546 30 6 0 -0.796427 10.886764 0.807892 31 6 0 -0.896780 10.445718 2.113910 32 1 0 4.015566 11.841453 6.094859 33 1 0 0.838747 12.610027 3.519907 34 1 0 0.919197 7.979471 5.321642 35 1 0 -2.207798 8.972050 4.139019 36 1 0 -2.743526 7.004411 8.934286 37 1 0 -1.027632 6.783527 10.475235 38 1 0 0.628493 5.771634 11.980927 39 1 0 3.192428 4.969902 8.626567 40 1 0 1.512509 5.966290 7.113625 41 1 0 1.953115 8.681988 2.395791 42 1 0 0.435091 10.851227 -0.970228 43 1 0 -1.586105 11.502918 0.395111 44 1 0 -0.929099 11.081865 4.838014 45 1 0 -0.242572 10.104486 6.144840 46 1 0 -0.482463 6.499393 3.616569 47 1 0 -2.255736 6.510063 3.627330 48 1 0 -1.374954 7.425216 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479508 3.876185 5.597430 2.845147 0.000000 6 N 5.970051 5.179576 6.199125 3.086729 1.352415 7 N 7.663378 5.329619 5.656419 4.499098 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372238 9 N 9.342498 12.663215 13.171320 9.010969 10.137936 10 C 7.248510 5.844669 6.182428 4.066032 2.084225 11 C 6.630735 4.023474 5.252786 3.812416 1.343877 12 C 4.117062 2.997209 5.824926 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698396 3.805328 5.595535 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330208 9.533031 4.989461 5.950107 18 C 2.540229 6.337081 8.792239 4.087016 5.351446 19 C 8.188028 11.552842 12.274391 7.982237 9.146108 20 C 3.985085 7.619670 9.494322 4.760996 6.050215 21 C 4.700176 8.699632 10.843899 6.077259 7.035199 22 C 6.072748 9.922701 11.642649 6.961928 7.937287 23 C 6.758696 10.191705 11.229810 6.765847 7.979713 24 C 6.291634 9.292778 9.933287 5.614441 7.126051 25 C 4.977398 7.977494 8.994101 4.480370 6.112002 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142534 30 C 6.921646 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676433 32 H 8.034962 6.918922 6.829396 4.790683 3.126245 33 H 6.814268 3.423948 5.054576 4.302658 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243081 10.611570 6.052372 6.878303 37 H 4.423932 8.705085 11.367140 6.577055 7.286612 38 H 6.769690 10.780652 12.688317 7.981407 8.782752 39 H 7.115332 9.735554 9.776761 5.801498 7.451419 40 H 4.919007 7.365045 7.989457 3.635243 5.619745 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357141 2.554438 4.505876 5.762696 5.431493 44 H 4.185139 2.295239 6.140512 3.358886 2.074062 45 H 3.535597 3.823143 6.767165 2.724135 2.043197 46 H 4.195031 4.643159 5.469556 2.620237 5.177939 47 H 3.434894 4.389691 6.570525 3.938311 5.960682 48 H 4.593035 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426931 0.000000 9 N 9.144536 11.228524 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911944 0.000000 11 C 2.200812 1.319075 5.662722 11.307436 2.087384 12 C 2.438696 3.602768 3.364971 10.019712 3.476148 13 C 3.302529 4.417278 2.968438 10.002864 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742557 6.936211 3.180528 10.374215 6.786780 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059961 8.063305 2.302774 7.749628 7.372314 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219253 10.361573 6.488546 1.157307 9.072173 20 C 5.629147 7.863273 2.467351 5.383864 6.848489 21 C 6.532306 8.778741 3.729626 4.825811 7.706449 22 C 7.247111 9.492254 4.874525 3.504984 8.312765 23 C 7.167495 9.375367 5.086740 2.591423 8.141095 24 C 6.351855 8.521011 4.254074 3.506078 7.329308 25 C 5.530218 7.726138 2.875812 4.827494 6.642053 26 C 4.028883 4.377163 4.428327 11.341602 4.662742 27 C 4.402959 4.488230 5.190649 11.520690 4.788670 28 C 5.485127 5.063764 6.536612 12.836568 5.635140 29 C 6.175030 5.519186 7.206666 13.918822 6.306759 30 C 5.915147 5.425258 6.682979 13.780663 6.211382 31 C 4.909174 4.872597 5.357296 12.556625 5.437316 32 H 2.098146 2.150840 6.352812 9.612529 1.081002 33 H 3.229708 2.145554 6.158302 12.254478 3.146472 34 H 3.240292 5.024777 1.926592 8.153873 4.379511 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934128 8.957822 3.345121 7.701200 8.231023 37 H 6.902281 9.100727 4.065606 5.629547 8.100301 38 H 8.074628 10.298532 5.830890 3.486540 9.107531 39 H 6.608479 8.667006 4.894244 3.488627 7.466224 40 H 5.125004 7.217490 2.531493 5.640640 6.215296 41 H 4.196917 4.556776 4.942401 10.723181 4.594482 42 H 7.120801 6.243620 8.279354 14.921384 7.130500 43 H 6.708264 6.092760 7.438249 14.686554 6.977191 44 H 3.264805 3.956934 4.075647 10.947798 4.120872 45 H 2.523658 4.182059 2.755781 9.192138 3.748615 46 H 5.638684 6.963334 3.005657 9.656872 6.667037 47 H 6.640035 7.924741 3.473643 10.551819 7.746005 48 H 6.091834 6.952068 4.187240 11.338769 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506891 2.481697 17 C 7.237827 4.808627 4.825706 3.916773 4.665462 18 C 6.683507 4.390950 4.276058 3.673052 4.351096 19 C 10.353782 8.949652 8.925087 8.920532 9.277442 20 C 7.387541 5.362554 5.286355 4.937424 5.489189 21 C 8.365383 6.396205 6.523605 6.143406 6.775216 22 C 9.237251 7.470445 7.587997 7.340625 7.892492 23 C 9.237454 7.659379 7.622367 7.539138 7.942403 24 C 8.361389 6.822389 6.598006 6.600064 6.885376 25 C 7.393874 5.630912 5.346546 5.240360 5.574674 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733261 3.583269 2.536151 3.621077 3.663089 28 C 4.392402 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389714 2.661076 1.930696 2.485964 3.081551 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161036 5.769742 5.885202 4.952577 5.662045 37 H 8.606979 6.548209 6.812030 6.305740 7.047743 38 H 10.069870 8.328721 8.547217 8.269708 8.869805 39 H 8.610297 7.278879 6.939975 7.076447 7.228398 40 H 6.852138 5.148933 4.634695 4.618813 4.803946 41 H 4.024892 3.829149 2.732846 3.865113 3.816757 42 H 5.526597 6.122712 5.430972 6.168526 6.056246 43 H 5.006312 5.062278 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814957 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912612 11.871851 8.758438 29 C 6.575979 8.989107 8.555117 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530913 6.860412 6.611952 11.482050 7.765374 32 H 6.779008 7.973417 7.071313 8.866947 7.150489 33 H 5.740634 7.649357 7.230130 11.270891 8.083604 34 H 2.445985 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510206 8.773480 8.659130 13.614189 9.865133 44 H 3.389480 5.162142 5.012134 9.861813 6.124745 45 H 2.567879 3.954250 3.546389 8.108517 4.479403 46 H 2.769444 4.792783 4.198932 8.597062 5.102479 47 H 2.685320 4.465114 4.391717 9.445832 5.586990 48 H 3.436883 5.698994 5.407388 10.257705 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029013 7.928268 6.721070 27 C 8.705559 9.613117 9.370696 8.156623 7.073591 28 C 10.085676 10.994657 10.729914 9.494985 8.434879 29 C 10.841092 11.849034 11.710621 10.531139 9.390520 30 C 10.317583 11.424335 11.447892 10.363325 9.135155 31 C 8.963803 10.093227 10.176066 9.142621 7.883906 32 H 7.917748 8.355839 8.079531 7.322096 6.826723 33 H 9.088040 10.045293 10.103825 9.211427 8.163313 34 H 5.109465 5.999506 5.842554 4.729567 3.542738 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929109 4.246170 5.260308 5.270960 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437877 42 H 11.917876 12.915117 12.748393 11.548523 10.429306 43 H 11.041044 12.199886 12.307100 11.269285 10.008640 44 H 7.079164 8.231559 8.542489 7.773684 6.544833 45 H 5.410662 6.504527 6.799886 6.087517 4.905394 46 H 6.455631 7.444956 7.325059 6.171703 4.940302 47 H 6.781537 7.939878 8.095306 7.133415 5.819742 48 H 7.837390 8.942274 8.944815 7.837679 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441414 7.202614 7.212402 33 H 3.159435 3.675145 4.079841 4.074796 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308962 8.319971 9.601899 10.029281 9.214235 37 H 8.332936 9.145096 10.510860 11.152276 10.504643 38 H 10.048681 10.634200 12.017453 12.841767 12.370597 39 H 8.152592 8.197121 9.483145 10.611964 10.585458 40 H 5.907109 6.143086 7.482431 8.487855 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319674 3.649364 4.728940 5.435007 5.218838 47 H 4.008404 4.724707 5.634921 5.958560 5.406878 48 H 2.672289 3.194735 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010017 4.969382 0.000000 35 H 2.826930 7.126644 4.785354 3.487393 0.000000 36 H 7.859426 8.783203 8.577360 5.236170 5.210872 37 H 9.129103 8.378792 9.263264 5.637371 6.806619 38 H 11.024134 9.108280 10.881024 7.021762 8.932118 39 H 9.440386 7.369215 9.486269 5.014740 8.081938 40 H 7.132117 6.466894 7.583403 2.759732 5.632367 41 H 3.363346 5.283847 4.234967 3.181685 4.520639 42 H 3.383818 7.982219 4.839177 6.933179 6.051493 43 H 2.132395 7.998778 4.107304 6.554534 4.561649 44 H 2.797583 5.158135 2.682902 3.643479 2.564173 45 H 4.097905 4.599054 3.786457 2.557939 3.027845 46 H 4.243009 7.410250 6.252582 2.657547 3.060027 47 H 4.430190 8.593116 6.840828 3.887165 2.515055 48 H 3.071197 7.888894 5.748351 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818528 10.104436 7.357857 5.461420 42 H 11.090581 12.234556 13.913019 11.588416 9.506425 43 H 9.720786 11.144211 13.114236 11.544329 9.240892 44 H 6.057822 7.089688 9.035809 8.288318 6.108106 45 H 4.862740 5.513384 7.320674 6.657488 4.598208 46 H 5.800479 6.886163 8.469141 6.398770 4.061221 47 H 5.352205 6.962530 8.868293 7.552943 5.162326 48 H 6.692198 8.111071 9.929695 8.105334 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490854 6.388981 6.052361 4.763450 4.409807 47 H 4.893707 6.871957 5.985336 4.911934 4.828101 48 H 3.557459 5.133456 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713539837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000005 -0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000448 0.000000073 2 9 0.000000318 0.000000930 0.000000530 3 9 -0.000000148 0.000000518 0.000000023 4 8 -0.000000086 -0.000000001 -0.000000056 5 7 0.000000550 -0.000000081 0.000000395 6 7 0.000000482 -0.000000436 0.000000326 7 7 0.000000784 -0.000000326 0.000000505 8 7 -0.000000168 0.000000027 -0.000000061 9 7 -0.000000490 -0.000001785 -0.000000926 10 6 0.000000687 -0.000000612 0.000000411 11 6 0.000000625 -0.000000034 0.000000578 12 6 0.000000356 0.000000159 0.000000354 13 6 0.000000069 0.000000318 0.000000133 14 6 -0.000000080 0.000000533 0.000000040 15 6 -0.000000396 0.000000685 -0.000000141 16 6 -0.000000107 0.000000311 -0.000000006 17 6 -0.000000053 0.000000048 -0.000000086 18 6 -0.000000164 -0.000000175 -0.000000181 19 6 -0.000000379 -0.000001577 -0.000000751 20 6 -0.000000250 -0.000000498 -0.000000390 21 6 -0.000000178 -0.000000734 -0.000000365 22 6 -0.000000288 -0.000001037 -0.000000472 23 6 -0.000000384 -0.000001161 -0.000000669 24 6 -0.000000415 -0.000000953 -0.000000688 25 6 -0.000000394 -0.000000616 -0.000000481 26 6 0.000000077 0.000000513 0.000000213 27 6 -0.000000058 0.000000415 0.000000089 28 6 -0.000000033 0.000000626 0.000000144 29 6 0.000000096 0.000000924 0.000000345 30 6 0.000000210 0.000001036 0.000000472 31 6 0.000000201 0.000000818 0.000000397 32 1 0.000000719 -0.000000858 0.000000352 33 1 0.000000730 0.000000223 0.000000680 34 1 -0.000000120 -0.000000089 -0.000000142 35 1 0.000000009 0.000000743 0.000000224 36 1 -0.000000118 0.000000024 -0.000000087 37 1 -0.000000082 -0.000000613 -0.000000217 38 1 -0.000000191 -0.000001201 -0.000000488 39 1 -0.000000514 -0.000001087 -0.000000763 40 1 -0.000000408 -0.000000498 -0.000000491 41 1 -0.000000151 0.000000184 -0.000000072 42 1 0.000000101 0.000001076 0.000000390 43 1 0.000000317 0.000001260 0.000000619 44 1 0.000000495 0.000000358 0.000000515 45 1 0.000000362 0.000000003 0.000000298 46 1 -0.000000521 0.000000482 -0.000000299 47 1 -0.000000522 0.000000838 -0.000000189 48 1 -0.000000399 0.000000873 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000061 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 92 DE= 2.55D-11 DEPred=-2.10D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00286 0.00417 0.00438 0.00673 Eigenvalues --- 0.00879 0.00994 0.01235 0.01574 0.01650 Eigenvalues --- 0.01822 0.01950 0.02049 0.02120 0.02125 Eigenvalues --- 0.02176 0.02192 0.02221 0.02228 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02277 Eigenvalues --- 0.02296 0.02301 0.02331 0.02360 0.02453 Eigenvalues --- 0.02517 0.02717 0.03110 0.03303 0.04371 Eigenvalues --- 0.04794 0.05017 0.05189 0.05420 0.05537 Eigenvalues --- 0.05611 0.05979 0.06705 0.06859 0.07335 Eigenvalues --- 0.07725 0.08515 0.08665 0.09552 0.12504 Eigenvalues --- 0.15190 0.15518 0.15755 0.15876 0.15975 Eigenvalues --- 0.15986 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16026 0.16044 0.16249 0.17322 0.17741 Eigenvalues --- 0.18998 0.19361 0.21306 0.22019 0.22103 Eigenvalues --- 0.22444 0.22972 0.23136 0.23438 0.23583 Eigenvalues --- 0.23782 0.24143 0.24528 0.24837 0.25002 Eigenvalues --- 0.25010 0.25250 0.25789 0.26067 0.26825 Eigenvalues --- 0.27843 0.29233 0.29560 0.30263 0.30699 Eigenvalues --- 0.32773 0.33325 0.34077 0.34536 0.34681 Eigenvalues --- 0.34729 0.34848 0.34964 0.35131 0.35508 Eigenvalues --- 0.35534 0.35578 0.35596 0.35602 0.35658 Eigenvalues --- 0.35864 0.35950 0.36043 0.36347 0.36511 Eigenvalues --- 0.38692 0.40337 0.40709 0.42725 0.42828 Eigenvalues --- 0.43336 0.43743 0.45852 0.46104 0.46367 Eigenvalues --- 0.47098 0.47276 0.47640 0.47746 0.48179 Eigenvalues --- 0.48416 0.48736 0.49867 0.51399 0.52362 Eigenvalues --- 0.52687 0.53008 0.54039 0.55675 0.59870 Eigenvalues --- 0.64214 0.67108 1.30304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.00897506D-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= 2.48894408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.789779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977382 7.926553 6.672182 2 9 0 -1.993567 10.817267 2.821847 3 9 0 2.363513 9.382163 -0.058479 4 8 0 1.085023 8.419777 4.465488 5 7 0 1.126414 11.195067 5.090717 6 7 0 2.138396 10.916503 5.943548 7 7 0 2.709349 12.614098 4.570783 8 7 0 -0.491444 7.381735 6.489788 9 7 0 3.767703 4.254696 11.992293 10 6 0 3.059590 11.790657 5.592811 11 6 0 1.488287 12.206412 4.283106 12 6 0 -0.102275 10.427902 5.114152 13 6 0 -0.055355 9.191505 4.177611 14 6 0 -1.350368 8.337806 4.372578 15 6 0 -1.366123 7.115857 3.443466 16 6 0 -1.476992 7.878970 5.802317 17 6 0 -2.193322 7.229853 8.033585 18 6 0 -0.873922 7.013853 7.765433 19 6 0 2.984746 4.723113 11.280308 20 6 0 0.121509 6.431387 8.682719 21 6 0 -0.114434 6.372580 10.060446 22 6 0 0.817924 5.811131 10.914692 23 6 0 2.013829 5.303053 10.398447 24 6 0 2.264785 5.363789 9.025184 25 6 0 1.323264 5.924409 8.178964 26 6 0 0.067491 9.650293 2.727966 27 6 0 1.176721 9.297953 1.963403 28 6 0 1.279837 9.738281 0.655703 29 6 0 0.315421 10.527913 0.056549 30 6 0 -0.796428 10.886781 0.807902 31 6 0 -0.896779 10.445731 2.113918 32 1 0 4.015597 11.841406 6.094848 33 1 0 0.838774 12.610013 3.519910 34 1 0 0.919193 7.979463 5.321637 35 1 0 -2.207801 8.972064 4.139027 36 1 0 -2.743542 7.004361 8.934266 37 1 0 -1.027683 6.783443 10.475222 38 1 0 0.628451 5.771575 11.980921 39 1 0 3.192479 4.970016 8.626590 40 1 0 1.512552 5.966377 7.113640 41 1 0 1.953098 8.681969 2.395778 42 1 0 0.435081 10.851237 -0.970225 43 1 0 -1.586101 11.502945 0.395127 44 1 0 -0.929082 11.081866 4.838025 45 1 0 -0.242556 10.104476 6.144844 46 1 0 -0.482490 6.499396 3.616554 47 1 0 -2.255762 6.510080 3.627325 48 1 0 -1.374979 7.425233 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914184 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649290 4.234056 4.798646 0.000000 5 N 5.479540 3.876182 5.597433 2.845146 0.000000 6 N 5.970083 5.179574 6.199129 3.086729 1.352415 7 N 7.663411 5.329615 5.656419 4.499095 2.188530 8 N 2.551466 5.245288 7.418375 2.767773 4.372226 9 N 9.342499 12.663201 13.171324 9.010964 10.137895 10 C 7.248543 5.844666 6.182431 4.066030 2.084225 11 C 6.630768 4.023470 5.252786 3.812412 1.343877 12 C 4.117092 2.997208 5.824928 2.421364 1.448713 13 C 4.044901 2.870168 4.881776 1.406733 2.498920 14 C 2.846837 2.994361 5.875190 2.438540 3.848910 15 C 3.698377 3.805330 5.595528 2.958522 5.056296 16 C 1.734964 4.217066 7.166449 2.939983 4.275581 17 C 1.718592 6.330217 9.533031 4.989467 5.950130 18 C 2.540229 6.337082 8.792239 4.087019 5.351448 19 C 8.188029 11.552830 12.274394 7.982233 9.146071 20 C 3.985085 7.619666 9.494324 4.760997 6.050203 21 C 4.700174 8.699638 10.843913 6.077274 7.035218 22 C 6.072746 9.922702 11.642663 6.961940 7.937293 23 C 6.758697 10.191695 11.229813 6.765844 7.979682 24 C 6.291636 9.292759 9.933277 5.614421 7.125989 25 C 4.977401 7.977477 8.994089 4.480349 6.111944 26 C 5.272511 2.370360 3.620481 2.359771 3.015002 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834298 3.614143 2.349607 4.947249 5.142534 30 C 6.921654 2.343918 3.605512 4.796239 4.704771 31 C 5.608292 1.357258 4.059555 3.682649 3.676431 32 H 8.034995 6.918919 6.829399 4.790681 3.126245 33 H 6.814299 3.423943 5.054574 4.302654 2.133599 34 H 4.124326 4.773494 5.744499 0.976916 3.230537 35 H 2.846440 2.277199 6.219658 3.354741 4.118792 36 H 2.454006 7.243092 10.611570 6.052379 6.878332 37 H 4.423928 8.705103 11.367163 6.577082 7.286663 38 H 6.769687 10.780659 12.688338 7.981426 8.782775 39 H 7.115336 9.735526 9.776740 5.801465 7.451328 40 H 4.919012 7.365018 7.989432 3.635198 5.619655 41 H 6.570230 4.507461 2.584973 2.259646 3.776476 42 H 8.865950 4.503254 2.590041 5.990109 6.109925 43 H 7.357150 2.554438 4.505876 5.762696 5.431491 44 H 4.185172 2.295237 6.140515 3.358886 2.074062 45 H 3.535634 3.823142 6.767167 2.724135 2.043197 46 H 4.195012 4.643159 5.469547 2.620238 5.177939 47 H 3.434863 4.389693 6.570518 3.938312 5.960682 48 H 4.593018 3.474047 4.882160 3.364399 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439484 6.426918 0.000000 9 N 9.144486 11.228470 7.628648 0.000000 10 C 1.317482 1.358406 5.731754 9.911887 0.000000 11 C 2.200812 1.319075 5.662710 11.307391 2.087384 12 C 2.438696 3.602768 3.364960 10.019682 3.476148 13 C 3.302529 4.417276 2.968434 10.002855 4.296658 14 C 4.614011 5.899768 2.476772 10.046219 5.732266 15 C 5.742558 6.936208 3.180540 10.374241 6.786780 16 C 4.724149 6.439221 1.300447 8.885831 5.993810 17 C 6.059986 8.063329 2.302774 7.749629 7.372340 18 C 5.255854 7.376203 1.381629 6.857403 6.558251 19 C 8.219208 10.361526 6.488548 1.157307 9.072122 20 C 5.629134 7.863260 2.467351 5.383864 6.848476 21 C 6.532329 8.778764 3.729629 4.825811 7.706474 22 C 7.247119 9.492262 4.874528 3.504984 8.312774 23 C 7.167458 9.375329 5.086740 2.591423 8.141054 24 C 6.351778 8.520933 4.254073 3.506079 7.329224 25 C 5.530147 7.726070 2.875810 4.827495 6.641979 26 C 4.028884 4.377160 4.428325 11.341595 4.662741 27 C 4.402962 4.488228 5.190648 11.520689 4.788671 28 C 5.485129 5.063762 6.536611 12.836567 5.635141 29 C 6.175031 5.519182 7.206665 13.918818 6.306757 30 C 5.915145 5.425253 6.682978 13.780655 6.211379 31 C 4.909173 4.872593 5.357294 12.556615 5.437313 32 H 2.098146 2.150840 6.352799 9.612465 1.081002 33 H 3.229708 2.145554 6.158291 12.254437 3.146472 34 H 3.240283 5.024767 1.926591 8.153868 4.379501 35 H 5.091814 6.134264 3.316791 10.937733 6.148444 36 H 6.934160 8.957855 3.345121 7.701202 8.231057 37 H 6.902341 9.100789 4.065611 5.629546 8.100366 38 H 8.074657 10.298563 5.830894 3.486539 9.107564 39 H 6.608367 8.666890 4.894242 3.488627 7.466098 40 H 5.124895 7.217385 2.531488 5.640640 6.215182 41 H 4.196922 4.556776 4.942399 10.723182 4.594485 42 H 7.120801 6.243616 8.279353 14.921381 7.130498 43 H 6.708262 6.092754 7.438248 14.686545 6.977187 44 H 3.264805 3.956935 4.075637 10.947767 4.120873 45 H 2.523657 4.182059 2.755767 9.192104 3.748615 46 H 5.638686 6.963331 3.005674 9.656905 6.667036 47 H 6.640036 7.924738 3.473657 10.551852 7.746005 48 H 6.091835 6.952064 4.187251 11.338795 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896304 3.918947 2.562303 1.535141 0.000000 16 C 5.461468 2.976654 2.526552 1.506891 2.481696 17 C 7.237850 4.808647 4.825713 3.916772 4.665453 18 C 6.683509 4.390952 4.276059 3.673054 4.351100 19 C 10.353742 8.949625 8.925079 8.920536 9.277466 20 C 7.387529 5.362544 5.286353 4.937426 5.489201 21 C 8.365403 6.396218 6.523616 6.143411 6.775221 22 C 9.237258 7.470449 7.588004 7.340629 7.892503 23 C 9.237421 7.659357 7.622360 7.539141 7.942424 24 C 8.361323 6.822344 6.597985 6.600064 6.885406 25 C 7.393815 5.630869 5.346525 5.240360 5.574701 26 C 3.312230 2.515428 1.525467 2.537261 2.998425 27 C 3.733259 3.583271 2.536151 3.621075 3.663084 28 C 4.392400 4.718429 3.805988 4.763871 4.652938 29 C 4.696463 5.075807 4.348174 5.118547 5.093223 30 C 4.363301 4.385910 3.844229 4.417130 4.635798 31 C 3.673406 3.103700 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222109 6.635887 7.636986 33 H 1.080384 2.861606 3.594195 4.875565 5.920572 34 H 4.389705 2.661070 1.930695 2.485966 3.081560 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161066 5.769766 5.885211 4.952576 5.662032 37 H 8.607032 6.548247 6.812054 6.305746 7.047740 38 H 10.069895 8.328737 8.547230 8.269713 8.869812 39 H 8.610201 7.278815 6.939943 7.076446 7.228435 40 H 6.852047 5.148866 4.634657 4.618811 4.803983 41 H 4.024892 3.829151 2.732845 3.865110 3.816751 42 H 5.526593 6.122712 5.430972 6.168525 6.056242 43 H 5.006307 5.062277 4.689683 5.088594 5.346709 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736658 4.182307 46 H 6.074396 4.221436 2.782926 2.168995 1.091234 47 H 6.848076 4.711421 3.512071 2.171572 1.091891 48 H 5.883467 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605857 5.700101 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542012 4.933577 3.763132 2.452426 2.418817 25 C 4.160552 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254550 5.763085 10.292231 6.769295 27 C 4.877804 7.244400 6.563978 10.535788 7.381049 28 C 6.127380 8.531599 7.912613 11.871851 8.758439 29 C 6.575979 8.989110 8.555118 12.914866 9.551436 30 C 5.869777 8.217964 7.963217 12.726326 9.094278 31 C 4.530915 6.860419 6.611953 11.482042 7.765372 32 H 6.779012 7.973443 7.071316 8.866890 7.150475 33 H 5.740638 7.649378 7.230131 11.270854 8.083594 34 H 2.445987 4.195751 3.181164 7.097611 3.785461 35 H 2.120252 4.266508 4.331818 9.798674 5.703145 36 H 3.489727 1.079266 2.204936 6.597067 2.932592 37 H 4.820591 2.742187 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870722 4.631898 2.673262 3.401413 40 H 3.783511 4.021961 2.686503 4.590662 2.147846 41 H 4.900494 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054428 9.630718 13.933063 10.621334 43 H 6.510208 8.773487 8.659132 13.614181 9.865131 44 H 3.389485 5.162161 5.012134 9.861785 6.124734 45 H 2.567885 3.954275 3.546390 8.108486 4.479390 46 H 2.769444 4.792773 4.198938 8.597094 5.102496 47 H 2.685319 4.465098 4.391721 9.445863 5.587005 48 H 3.436883 5.698986 5.407392 10.257729 6.537347 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033788 9.073301 9.029008 7.928251 6.721053 27 C 8.705572 9.613128 9.370696 8.156609 7.073576 28 C 10.085689 10.994668 10.729914 9.494973 8.434866 29 C 10.841103 11.849043 11.710619 10.531125 9.390507 30 C 10.317592 11.424341 11.447887 10.363310 9.135141 31 C 8.963812 10.093232 10.176059 9.142604 7.883890 32 H 7.917776 8.355849 8.079486 7.322003 6.826643 33 H 9.088057 10.045299 10.103796 9.211368 8.163260 34 H 5.109479 5.999516 5.842551 4.729549 3.542717 35 H 6.797257 8.065739 8.394292 7.543089 6.170714 36 H 2.929102 4.246166 5.260310 5.270966 4.275008 37 H 1.083914 2.131851 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267715 9.061028 8.686971 7.420006 6.437862 42 H 11.917888 12.915127 12.748392 11.548511 10.429294 43 H 11.041053 12.199891 12.307094 11.269269 10.008626 44 H 7.079174 8.231559 8.542464 7.773640 6.544792 45 H 5.410675 6.504528 6.799859 6.087465 4.905344 46 H 6.455640 7.444971 7.325088 6.171741 4.940338 47 H 6.781537 7.939887 8.095333 7.133457 5.819781 48 H 7.837396 8.942285 8.944836 7.837707 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621139 6.441415 7.202612 7.212399 33 H 3.159430 3.675141 4.079837 4.074790 3.605330 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036649 4.988412 5.045190 4.093228 36 H 7.308969 8.319974 9.601901 10.029284 9.214241 37 H 8.332959 9.145120 10.510883 11.152297 10.504663 38 H 10.048696 10.634218 12.017471 12.841783 12.370609 39 H 8.152564 8.197096 9.483122 10.611941 10.585433 40 H 5.907078 6.143055 7.482404 8.487831 8.324909 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319672 3.649358 4.728934 5.435002 5.218835 47 H 4.008402 4.724702 5.634916 5.958557 5.406877 48 H 2.672287 3.194730 3.928168 4.238159 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010007 4.969374 0.000000 35 H 2.826931 7.126643 4.785353 3.487394 0.000000 36 H 7.859434 8.783237 8.577388 5.236177 5.210872 37 H 9.129123 8.378862 9.263312 5.637396 6.806622 38 H 11.024146 9.108318 10.881046 7.021778 8.932119 39 H 9.440359 7.369074 9.486183 5.014711 8.081933 40 H 7.132090 6.466772 7.583322 2.759686 5.632362 41 H 3.363347 5.283850 4.234965 3.181686 4.520637 42 H 3.383818 7.982217 4.839171 6.933179 6.051494 43 H 2.132396 7.998774 4.107297 6.554534 4.561651 44 H 2.797582 5.158135 2.682905 3.643474 2.564173 45 H 4.097904 4.599053 3.786458 2.557931 3.027845 46 H 4.243007 7.410250 6.252578 2.657559 3.060027 47 H 4.430190 8.593116 6.840824 3.887173 2.515055 48 H 3.071195 7.888893 5.748345 3.758142 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708737 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818553 10.104457 7.357831 5.461387 42 H 11.090584 12.234578 13.913035 11.588394 9.506402 43 H 9.720794 11.144229 13.114246 11.544305 9.240869 44 H 6.057847 7.089722 9.035821 8.288257 6.108046 45 H 4.862769 5.513425 7.320689 6.657418 4.598134 46 H 5.800466 6.886163 8.469152 6.398817 4.061269 47 H 5.352184 6.962514 8.868294 7.552998 5.162383 48 H 6.692187 8.111070 9.929702 8.105368 5.719472 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571643 7.186171 6.067954 1.770419 0.000000 46 H 3.490847 6.388975 6.052360 4.763451 4.409810 47 H 4.893701 6.871953 5.985336 4.911934 4.828103 48 H 3.557454 5.133452 4.547525 4.419069 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716626435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000015 0.000018 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000464 0.000000122 2 9 0.000000301 0.000000917 0.000000560 3 9 -0.000000107 0.000000527 0.000000019 4 8 -0.000000077 -0.000000024 -0.000000046 5 7 0.000000409 -0.000000068 0.000000328 6 7 0.000000585 -0.000000458 0.000000411 7 7 0.000000714 -0.000000347 0.000000585 8 7 -0.000000130 -0.000000031 -0.000000222 9 7 -0.000000432 -0.000001867 -0.000000872 10 6 0.000000729 -0.000000547 0.000000348 11 6 0.000000713 0.000000002 0.000000535 12 6 0.000000332 0.000000084 0.000000313 13 6 0.000000066 0.000000315 0.000000153 14 6 -0.000000131 0.000000450 0.000000020 15 6 -0.000000405 0.000000723 -0.000000149 16 6 -0.000000079 0.000000349 -0.000000012 17 6 -0.000000101 0.000000111 -0.000000055 18 6 -0.000000251 -0.000000154 -0.000000097 19 6 -0.000000592 -0.000001411 -0.000000956 20 6 -0.000000233 -0.000000505 -0.000000393 21 6 -0.000000155 -0.000000663 -0.000000287 22 6 -0.000000151 -0.000001058 -0.000000487 23 6 -0.000000336 -0.000001214 -0.000000596 24 6 -0.000000433 -0.000001031 -0.000000573 25 6 -0.000000362 -0.000000693 -0.000000504 26 6 0.000000060 0.000000540 0.000000222 27 6 -0.000000033 0.000000442 0.000000075 28 6 -0.000000097 0.000000660 0.000000153 29 6 0.000000098 0.000000913 0.000000367 30 6 0.000000214 0.000001006 0.000000462 31 6 0.000000245 0.000000792 0.000000357 32 1 0.000000699 -0.000000857 0.000000374 33 1 0.000000725 0.000000217 0.000000697 34 1 -0.000000115 -0.000000095 -0.000000152 35 1 0.000000028 0.000000744 0.000000228 36 1 -0.000000115 0.000000033 -0.000000070 37 1 -0.000000063 -0.000000549 -0.000000221 38 1 -0.000000181 -0.000001138 -0.000000511 39 1 -0.000000570 -0.000001143 -0.000000785 40 1 -0.000000432 -0.000000536 -0.000000523 41 1 -0.000000143 0.000000209 -0.000000066 42 1 0.000000098 0.000001075 0.000000392 43 1 0.000000306 0.000001239 0.000000617 44 1 0.000000508 0.000000374 0.000000496 45 1 0.000000332 -0.000000002 0.000000306 46 1 -0.000000508 0.000000482 -0.000000291 47 1 -0.000000505 0.000000847 -0.000000188 48 1 -0.000000397 0.000000873 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000055 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 93 DE= 2.96D-11 DEPred=-2.79D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00288 0.00342 0.00430 0.00529 Eigenvalues --- 0.00873 0.00994 0.01239 0.01540 0.01655 Eigenvalues --- 0.01821 0.01952 0.02033 0.02119 0.02125 Eigenvalues --- 0.02175 0.02192 0.02221 0.02228 0.02233 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02332 0.02352 0.02452 Eigenvalues --- 0.02516 0.02724 0.03102 0.03303 0.04388 Eigenvalues --- 0.04776 0.04965 0.05187 0.05425 0.05537 Eigenvalues --- 0.05610 0.05968 0.06706 0.06841 0.07284 Eigenvalues --- 0.07325 0.08511 0.08624 0.09550 0.12543 Eigenvalues --- 0.15174 0.15505 0.15772 0.15866 0.15980 Eigenvalues --- 0.15988 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16028 0.16045 0.16237 0.17310 0.17758 Eigenvalues --- 0.19078 0.19346 0.21252 0.22019 0.22145 Eigenvalues --- 0.22566 0.22894 0.23199 0.23435 0.23565 Eigenvalues --- 0.23771 0.24156 0.24526 0.24860 0.25002 Eigenvalues --- 0.25008 0.25251 0.25791 0.26075 0.26976 Eigenvalues --- 0.27825 0.29198 0.29549 0.30245 0.30692 Eigenvalues --- 0.32736 0.33308 0.34071 0.34548 0.34675 Eigenvalues --- 0.34726 0.34869 0.34975 0.35113 0.35504 Eigenvalues --- 0.35535 0.35578 0.35595 0.35603 0.35663 Eigenvalues --- 0.35857 0.35962 0.36045 0.36339 0.36520 Eigenvalues --- 0.38707 0.40377 0.40822 0.42742 0.42915 Eigenvalues --- 0.43312 0.43734 0.45811 0.46082 0.46344 Eigenvalues --- 0.47126 0.47282 0.47631 0.47744 0.48163 Eigenvalues --- 0.48390 0.48702 0.49907 0.51378 0.52359 Eigenvalues --- 0.52681 0.53003 0.54049 0.55685 0.59880 Eigenvalues --- 0.64222 0.67114 1.30422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.43306601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41879084D-03 Quartic linear search produced a step of -0.79158. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A36 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 0.00000 -0.00000 0.00000 -0.00000 2.24504 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 0.00000 -0.00000 0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00001 0.00001 0.00001 1.26337 D6 -0.84484 0.00000 0.00001 0.00000 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00001 0.00001 0.00001 -2.94322 D8 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 0.00000 0.00000 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-0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.270774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672196 2 9 0 -1.993573 10.817252 2.821837 3 9 0 2.363527 9.382172 -0.058471 4 8 0 1.085031 8.419793 4.465497 5 7 0 1.126398 11.195086 5.090714 6 7 0 2.138382 10.916530 5.943545 7 7 0 2.709320 12.614131 4.570781 8 7 0 -0.491441 7.381729 6.489788 9 7 0 3.767687 4.254639 11.992278 10 6 0 3.059568 11.790693 5.592809 11 6 0 1.488262 12.206434 4.283104 12 6 0 -0.102285 10.427910 5.114148 13 6 0 -0.055352 9.191510 4.177613 14 6 0 -1.350359 8.337802 4.372578 15 6 0 -1.366095 7.115845 3.443476 16 6 0 -1.476985 7.878976 5.802321 17 6 0 -2.193311 7.229889 8.033598 18 6 0 -0.873916 7.013864 7.765439 19 6 0 2.984733 4.723068 11.280297 20 6 0 0.121511 6.431384 8.682720 21 6 0 -0.114415 6.372607 10.060452 22 6 0 0.817938 5.811145 10.914694 23 6 0 2.013821 5.303023 10.398440 24 6 0 2.264760 5.363730 9.025173 25 6 0 1.323244 5.924363 8.178957 26 6 0 0.067495 9.650294 2.727966 27 6 0 1.176730 9.297961 1.963408 28 6 0 1.279845 9.738283 0.655706 29 6 0 0.315424 10.527904 0.056546 30 6 0 -0.796430 10.886766 0.807894 31 6 0 -0.896780 10.445721 2.113912 32 1 0 4.015574 11.841450 6.094846 33 1 0 0.838746 12.610030 3.519908 34 1 0 0.919198 7.979471 5.321640 35 1 0 -2.207797 8.972048 4.139017 36 1 0 -2.743528 7.004412 8.934285 37 1 0 -1.027646 6.783504 10.475233 38 1 0 0.628479 5.771611 11.980926 39 1 0 3.192437 4.969923 8.626573 40 1 0 1.512518 5.966309 7.113630 41 1 0 1.953111 8.681984 2.395787 42 1 0 0.435084 10.851225 -0.970230 43 1 0 -1.586107 11.502921 0.395114 44 1 0 -0.929097 11.081867 4.838016 45 1 0 -0.242567 10.104488 6.144841 46 1 0 -0.482458 6.499393 3.616576 47 1 0 -2.255730 6.510062 3.627333 48 1 0 -1.374945 7.425213 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649284 4.234056 4.798647 0.000000 5 N 5.479509 3.876181 5.597433 2.845146 0.000000 6 N 5.970054 5.179573 6.199125 3.086725 1.352415 7 N 7.663379 5.329615 5.656422 4.499097 2.188530 8 N 2.551466 5.245292 7.418376 2.767777 4.372242 9 N 9.342498 12.663215 13.171326 9.010971 10.137938 10 C 7.248512 5.844665 6.182428 4.066029 2.084225 11 C 6.630735 4.023470 5.252792 3.812416 1.343877 12 C 4.117062 2.997207 5.824928 2.421363 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994361 5.875189 2.438540 3.848911 15 C 3.698397 3.805335 5.595529 2.958517 5.056295 16 C 1.734963 4.217062 7.166450 2.939983 4.275578 17 C 1.718592 6.330207 9.533031 4.989463 5.950111 18 C 2.540229 6.337081 8.792240 4.087019 5.351451 19 C 8.188028 11.552842 12.274396 7.982239 9.146111 20 C 3.985085 7.619670 9.494325 4.760999 6.050220 21 C 4.700175 8.699635 10.843905 6.077266 7.035212 22 C 6.072747 9.922704 11.642656 6.961934 7.937299 23 C 6.758697 10.191705 11.229815 6.765850 7.979717 24 C 6.291635 9.292776 9.933288 5.614439 7.126047 25 C 4.977400 7.977491 8.994101 4.480368 6.111997 26 C 5.272502 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653307 3.658095 28 C 7.589745 4.070819 1.345819 4.036196 4.670666 29 C 7.834291 3.614143 2.349607 4.947249 5.142535 30 C 6.921644 2.343918 3.605512 4.796239 4.704772 31 C 5.608279 1.357258 4.059555 3.682649 3.676431 32 H 8.034965 6.918918 6.829394 4.790679 3.126245 33 H 6.814266 3.423944 5.054585 4.302660 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277198 6.219655 3.354741 4.118796 36 H 2.454006 7.243080 10.611570 6.052374 6.878307 37 H 4.423930 8.705092 11.367148 6.577065 7.286632 38 H 6.769689 10.780657 12.688326 7.981415 8.782768 39 H 7.115333 9.735549 9.776759 5.801493 7.451407 40 H 4.919009 7.365039 7.989453 3.635235 5.619731 41 H 6.570229 4.507461 2.584973 2.259647 3.776475 42 H 8.865944 4.503254 2.590041 5.990110 6.109926 43 H 7.357138 2.554438 4.505876 5.762696 5.431492 44 H 4.185138 2.295237 6.140515 3.358886 2.074062 45 H 3.535599 3.823142 6.767167 2.724135 2.043197 46 H 4.195031 4.643166 5.469554 2.620234 5.177937 47 H 3.434896 4.389697 6.570517 3.938309 5.960682 48 H 4.593037 3.474057 4.882157 3.364392 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426935 0.000000 9 N 9.144539 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911949 0.000000 11 C 2.200812 1.319075 5.662725 11.307440 2.087384 12 C 2.438696 3.602768 3.364973 10.019712 3.476148 13 C 3.302527 4.417277 2.968440 10.002866 4.296657 14 C 4.614011 5.899769 2.476770 10.046215 5.732266 15 C 5.742553 6.936208 3.180524 10.374210 6.786776 16 C 4.724146 6.439218 1.300447 8.885830 5.993807 17 C 6.059968 8.063310 2.302774 7.749629 7.372321 18 C 5.255858 7.376206 1.381629 6.857402 6.558255 19 C 8.219257 10.361579 6.488547 1.157307 9.072179 20 C 5.629155 7.863280 2.467351 5.383864 6.848498 21 C 6.532323 8.778758 3.729627 4.825811 7.706468 22 C 7.247127 9.492270 4.874526 3.504984 8.312783 23 C 7.167501 9.375374 5.086740 2.591423 8.141102 24 C 6.351849 8.521007 4.254073 3.506079 7.329303 25 C 5.530212 7.726134 2.875811 4.827494 6.642048 26 C 4.028881 4.377161 4.428329 11.341604 4.662739 27 C 4.402958 4.488230 5.190650 11.520694 4.788668 28 C 5.485125 5.063765 6.536613 12.836572 5.635138 29 C 6.175028 5.519185 7.206667 13.918825 6.306756 30 C 5.915144 5.425255 6.682980 13.780665 6.211378 31 C 4.909171 4.872593 5.357297 12.556626 5.437312 32 H 2.098146 2.150840 6.352816 9.612536 1.081002 33 H 3.229708 2.145554 6.158304 12.254481 3.146472 34 H 3.240292 5.024779 1.926594 8.153875 4.379512 35 H 5.091818 6.134267 3.316793 10.937736 6.148447 36 H 6.934136 8.957828 3.345121 7.701201 8.231031 37 H 6.902306 9.100752 4.065608 5.629547 8.100329 38 H 8.074649 10.298555 5.830891 3.486540 9.107556 39 H 6.608465 8.666993 4.894243 3.488627 7.466209 40 H 5.124987 7.217476 2.531490 5.640640 6.215280 41 H 4.196917 4.556778 4.942402 10.723186 4.594482 42 H 7.120799 6.243620 8.279354 14.921387 7.130497 43 H 6.708261 6.092756 7.438250 14.686556 6.977187 44 H 3.264806 3.956934 4.075648 10.947798 4.120873 45 H 2.523659 4.182059 2.755783 9.192137 3.748616 46 H 5.638678 6.963332 3.005652 9.656864 6.667031 47 H 6.640032 7.924739 3.473640 10.551815 7.746002 48 H 6.091829 6.952064 4.187237 11.338763 6.995368 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544832 1.563289 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506890 2.481696 17 C 7.237830 4.808629 4.825707 3.916772 4.665460 18 C 6.683512 4.390953 4.276060 3.673052 4.351092 19 C 10.353787 8.949653 8.925089 8.920532 9.277438 20 C 7.387546 5.362556 5.286357 4.937424 5.489184 21 C 8.365396 6.396213 6.523611 6.143407 6.775211 22 C 9.237264 7.470453 7.588002 7.340626 7.892487 23 C 9.237458 7.659381 7.622369 7.539138 7.942398 24 C 8.361386 6.822385 6.598004 6.600062 6.885373 25 C 7.393871 5.630907 5.346544 5.240358 5.574671 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583271 2.536151 3.621075 3.663085 28 C 4.392405 4.718430 3.805988 4.763871 4.652940 29 C 4.696468 5.075808 4.348174 5.118547 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635802 31 C 3.673409 3.103700 2.557324 3.122600 3.616085 32 H 3.130963 4.462805 5.222108 6.635887 7.636981 33 H 1.080384 2.861606 3.594199 4.875568 5.920578 34 H 4.389716 2.661077 1.930696 2.485962 3.081544 35 H 4.913539 2.739269 2.163948 1.091797 2.153539 36 H 8.161040 5.769744 5.885203 4.952577 5.662042 37 H 8.606999 6.548223 6.812039 6.305742 7.047738 38 H 10.069888 8.328732 8.547223 8.269709 8.869799 39 H 8.610286 7.278870 6.939970 7.076445 7.228395 40 H 6.852126 5.148922 4.634688 4.618810 4.803944 41 H 4.024897 3.829151 2.732846 3.865110 3.816750 42 H 5.526598 6.122713 5.430972 6.168525 6.056245 43 H 5.006310 5.062278 4.689683 5.088593 5.346714 44 H 2.723271 1.089737 2.184722 2.814958 4.226706 45 H 3.298487 1.089316 2.176824 2.736658 4.182305 46 H 6.074399 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711421 3.512070 2.171571 1.091891 48 H 5.883471 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763085 10.292239 6.769298 27 C 4.877804 7.244398 6.563978 10.535793 7.381051 28 C 6.127380 8.531597 7.912613 11.871856 8.758441 29 C 6.575978 8.989106 8.555118 12.914872 9.551438 30 C 5.869775 8.217958 7.963216 12.726335 9.094281 31 C 4.530913 6.860412 6.611953 11.482051 7.765376 32 H 6.779010 7.973425 7.071321 8.866955 7.150499 33 H 5.740635 7.649358 7.230133 11.270894 8.083608 34 H 2.445985 4.195747 3.181164 7.097618 3.785464 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781195 6.924268 42 H 7.639222 10.054424 9.630718 13.933069 10.621335 43 H 6.510205 8.773479 8.659130 13.614190 9.865134 44 H 3.389479 5.162142 5.012135 9.861813 6.124746 45 H 2.567880 3.954254 3.546392 8.108517 4.479406 46 H 2.769443 4.792778 4.198926 8.597055 5.102472 47 H 2.685320 4.465112 4.391714 9.445828 5.586986 48 H 3.436883 5.698993 5.407385 10.257700 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029015 7.928266 6.721068 27 C 8.705565 9.613124 9.370700 8.156623 7.073590 28 C 10.085682 10.994663 10.729917 9.494985 8.434878 29 C 10.841097 11.849039 11.710624 10.531138 9.390519 30 C 10.317587 11.424340 11.447894 10.363324 9.135154 31 C 8.963807 10.093231 10.176067 9.142619 7.883904 32 H 7.917770 8.355860 8.079540 7.322091 6.826718 33 H 9.088051 10.045304 10.103829 9.211424 8.163309 34 H 5.109472 5.999512 5.842557 4.729566 3.542736 35 H 6.797259 8.065741 8.394295 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061022 8.686974 7.420019 6.437877 42 H 11.917881 12.915123 12.748396 11.548523 10.429305 43 H 11.041048 12.199890 12.307102 11.269284 10.008638 44 H 7.079171 8.231565 8.542489 7.773679 6.544827 45 H 5.410671 6.504534 6.799887 6.087511 4.905388 46 H 6.455622 7.444947 7.325052 6.171697 4.940297 47 H 6.781530 7.939871 8.095301 7.133413 5.819740 48 H 7.837385 8.942269 8.944810 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621135 6.441410 7.202610 7.212397 33 H 3.159437 3.675151 4.079847 4.074800 3.605338 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036647 4.988409 5.045187 4.093225 36 H 7.308962 8.319971 9.601899 10.029279 9.214234 37 H 8.332944 9.145105 10.510869 11.152283 10.504651 38 H 10.048688 10.634208 12.017461 12.841774 12.370603 39 H 8.152588 8.197119 9.483142 10.611961 10.585454 40 H 5.907104 6.143081 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422336 46 H 3.319677 3.649364 4.728941 5.435011 5.218843 47 H 4.008403 4.724702 5.634916 5.958558 5.406879 48 H 2.672288 3.194727 3.928167 4.238162 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010018 4.969385 0.000000 35 H 2.826929 7.126646 4.785356 3.487392 0.000000 36 H 7.859426 8.783212 8.577361 5.236173 5.210873 37 H 9.129110 8.378823 9.263281 5.637380 6.806623 38 H 11.024141 9.108309 10.881039 7.021769 8.932121 39 H 9.440382 7.369198 9.486260 5.014736 8.081936 40 H 7.132112 6.466876 7.583392 2.759724 5.632365 41 H 3.363346 5.283845 4.234974 3.181685 4.520636 42 H 3.383818 7.982215 4.839181 6.933178 6.051490 43 H 2.132396 7.998773 4.107303 6.554534 4.561647 44 H 2.797583 5.158135 2.682901 3.643479 2.564178 45 H 4.097905 4.599055 3.786457 2.557939 3.027850 46 H 4.243014 7.410242 6.252585 2.657539 3.060027 47 H 4.430192 8.593112 6.840829 3.887159 2.515054 48 H 3.071202 7.888886 5.748353 3.758125 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818537 10.104445 7.357854 5.461415 42 H 11.090580 12.234564 13.913026 11.588414 9.506421 43 H 9.720784 11.144217 13.114242 11.544326 9.240887 44 H 6.057823 7.089700 9.035818 8.288309 6.108095 45 H 4.862743 5.513400 7.320685 6.657477 4.598195 46 H 5.800475 6.886154 8.469131 6.398765 4.061218 47 H 5.352202 6.962521 8.868285 7.552943 5.162328 48 H 6.692197 8.111067 9.929689 8.105328 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571644 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388984 6.052368 4.763452 4.409805 47 H 4.893700 6.871955 5.985339 4.911936 4.828102 48 H 3.557448 5.133455 4.547533 4.419073 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712765407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000021 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 0.000014 -0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2786 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000324 -0.000000001 2 9 0.000000251 0.000000918 0.000000540 3 9 -0.000000138 0.000000556 0.000000048 4 8 -0.000000152 -0.000000030 -0.000000041 5 7 0.000000422 -0.000000069 0.000000401 6 7 0.000000626 -0.000000408 0.000000428 7 7 0.000000698 -0.000000377 0.000000562 8 7 -0.000000125 0.000000064 -0.000000211 9 7 -0.000000371 -0.000001899 -0.000000836 10 6 0.000000666 -0.000000557 0.000000443 11 6 0.000000782 0.000000031 0.000000394 12 6 0.000000303 0.000000077 0.000000318 13 6 0.000000074 0.000000233 0.000000062 14 6 -0.000000064 0.000000486 0.000000048 15 6 -0.000000470 0.000000657 -0.000000171 16 6 -0.000000196 0.000000324 -0.000000079 17 6 -0.000000044 0.000000174 -0.000000022 18 6 -0.000000219 -0.000000226 -0.000000045 19 6 -0.000000771 -0.000001311 -0.000001083 20 6 -0.000000226 -0.000000463 -0.000000402 21 6 -0.000000180 -0.000000734 -0.000000306 22 6 -0.000000039 -0.000001021 -0.000000517 23 6 -0.000000244 -0.000001259 -0.000000567 24 6 -0.000000475 -0.000001102 -0.000000458 25 6 -0.000000356 -0.000000617 -0.000000476 26 6 0.000000137 0.000000501 0.000000190 27 6 -0.000000125 0.000000442 0.000000136 28 6 0.000000000 0.000000613 0.000000145 29 6 0.000000115 0.000000922 0.000000345 30 6 0.000000147 0.000001024 0.000000494 31 6 0.000000304 0.000000781 0.000000388 32 1 0.000000683 -0.000000845 0.000000371 33 1 0.000000726 0.000000196 0.000000689 34 1 -0.000000038 -0.000000040 -0.000000127 35 1 0.000000072 0.000000811 0.000000281 36 1 -0.000000110 0.000000047 -0.000000062 37 1 -0.000000058 -0.000000518 -0.000000223 38 1 -0.000000168 -0.000001111 -0.000000510 39 1 -0.000000599 -0.000001158 -0.000000787 40 1 -0.000000457 -0.000000577 -0.000000537 41 1 -0.000000138 0.000000213 -0.000000070 42 1 0.000000109 0.000001087 0.000000380 43 1 0.000000308 0.000001249 0.000000608 44 1 0.000000491 0.000000380 0.000000522 45 1 0.000000371 -0.000000009 0.000000312 46 1 -0.000000541 0.000000504 -0.000000313 47 1 -0.000000512 0.000000838 -0.000000188 48 1 -0.000000410 0.000000877 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000096 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 94 DE= -1.96D-11 DEPred=-2.27D-11 R= 8.61D-01 Trust test= 8.61D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00258 0.00303 0.00418 0.00563 Eigenvalues --- 0.00870 0.00992 0.01200 0.01546 0.01648 Eigenvalues --- 0.01822 0.01956 0.02039 0.02122 0.02127 Eigenvalues --- 0.02176 0.02192 0.02222 0.02229 0.02233 Eigenvalues --- 0.02238 0.02243 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02301 0.02334 0.02349 0.02452 Eigenvalues --- 0.02515 0.02719 0.03109 0.03299 0.04366 Eigenvalues --- 0.04756 0.04992 0.05183 0.05441 0.05537 Eigenvalues --- 0.05611 0.05968 0.06704 0.06826 0.07156 Eigenvalues --- 0.07324 0.08509 0.08616 0.09542 0.12543 Eigenvalues --- 0.15225 0.15496 0.15772 0.15869 0.15976 Eigenvalues --- 0.15990 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16029 0.16046 0.16244 0.17306 0.17838 Eigenvalues --- 0.19031 0.19309 0.21134 0.22012 0.22025 Eigenvalues --- 0.22522 0.22844 0.23126 0.23471 0.23627 Eigenvalues --- 0.23815 0.24141 0.24517 0.24820 0.25001 Eigenvalues --- 0.25014 0.25249 0.25790 0.26075 0.26841 Eigenvalues --- 0.27935 0.29230 0.29544 0.30254 0.30785 Eigenvalues --- 0.32719 0.33327 0.34036 0.34553 0.34674 Eigenvalues --- 0.34726 0.34877 0.34967 0.35112 0.35507 Eigenvalues --- 0.35535 0.35577 0.35595 0.35602 0.35664 Eigenvalues --- 0.35856 0.35969 0.36049 0.36328 0.36538 Eigenvalues --- 0.38705 0.40369 0.41034 0.42738 0.43079 Eigenvalues --- 0.43245 0.43711 0.45796 0.46068 0.46419 Eigenvalues --- 0.47121 0.47279 0.47626 0.47726 0.48250 Eigenvalues --- 0.48363 0.48720 0.49907 0.51349 0.52357 Eigenvalues --- 0.52682 0.53002 0.54064 0.55660 0.59866 Eigenvalues --- 0.64112 0.67069 1.30600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.04127665D-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= 2.11521469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009262 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 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00001 0.00001 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85641 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000556 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-9.740939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977347 7.926644 6.672213 2 9 0 -1.993602 10.817204 2.821802 3 9 0 2.363577 9.382225 -0.058436 4 8 0 1.085036 8.419829 4.465516 5 7 0 1.126348 11.195110 5.090730 6 7 0 2.138292 10.916595 5.943622 7 7 0 2.709289 12.614140 4.570813 8 7 0 -0.491437 7.381713 6.489776 9 7 0 3.767681 4.254556 11.992230 10 6 0 3.059492 11.790746 5.592893 11 6 0 1.488247 12.206425 4.283094 12 6 0 -0.102329 10.427924 5.114138 13 6 0 -0.055360 9.191519 4.177613 14 6 0 -1.350352 8.337783 4.372569 15 6 0 -1.366051 7.115819 3.443477 16 6 0 -1.476980 7.878973 5.802315 17 6 0 -2.193287 7.229947 8.033617 18 6 0 -0.873902 7.013882 7.765440 19 6 0 2.984731 4.723004 11.280258 20 6 0 0.121522 6.431387 8.682713 21 6 0 -0.114331 6.372743 10.060462 22 6 0 0.818019 5.811260 10.914695 23 6 0 2.013823 5.302982 10.398412 24 6 0 2.264689 5.363557 9.025125 25 6 0 1.323178 5.924214 8.178919 26 6 0 0.067495 9.650295 2.727965 27 6 0 1.176751 9.297988 1.963425 28 6 0 1.279875 9.738310 0.655723 29 6 0 0.315443 10.527905 0.056546 30 6 0 -0.796431 10.886741 0.807876 31 6 0 -0.896790 10.445697 2.113895 32 1 0 4.015473 11.841530 6.094975 33 1 0 0.838766 12.609985 3.519849 34 1 0 0.919198 7.979490 5.321650 35 1 0 -2.207801 8.972010 4.138993 36 1 0 -2.743494 7.004495 8.934317 37 1 0 -1.027499 6.783763 10.475261 38 1 0 0.628619 5.771831 11.980941 39 1 0 3.192305 4.969628 8.626504 40 1 0 1.512394 5.966061 7.113578 41 1 0 1.953141 8.682033 2.395817 42 1 0 0.435110 10.851227 -0.970228 43 1 0 -1.586118 11.502875 0.395083 44 1 0 -0.929142 11.081870 4.837983 45 1 0 -0.242630 10.104508 6.144831 46 1 0 -0.482403 6.499386 3.616593 47 1 0 -2.255675 6.510019 3.627328 48 1 0 -1.374894 7.425179 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914138 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649269 4.234055 4.798647 0.000000 5 N 5.479440 3.876201 5.597428 2.845133 0.000000 6 N 5.969960 5.179594 6.199173 3.086743 1.352416 7 N 7.663311 5.329654 5.656389 4.499059 2.188530 8 N 2.551466 5.245296 7.418372 2.767776 4.372249 9 N 9.342495 12.663233 13.171296 9.010965 10.137980 10 C 7.248423 5.844697 6.182458 4.066022 2.084225 11 C 6.630682 4.023504 5.252732 3.812370 1.343877 12 C 4.117004 2.997208 5.824921 2.421362 1.448713 13 C 4.044866 2.870167 4.881775 1.406733 2.498919 14 C 2.846842 2.994357 5.875196 2.438542 3.848910 15 C 3.698438 3.805332 5.595544 2.958519 5.056294 16 C 1.734963 4.217056 7.166453 2.939980 4.275563 17 C 1.718592 6.330190 9.533029 4.989446 5.950049 18 C 2.540228 6.337076 8.792232 4.087006 5.351424 19 C 8.188025 11.552858 12.274369 7.982233 9.146146 20 C 3.985084 7.619673 9.494311 4.760989 6.050213 21 C 4.700181 8.699603 10.843851 6.077209 7.035108 22 C 6.072752 9.922682 11.642601 6.961885 7.937222 23 C 6.758694 10.191718 11.229792 6.765843 7.979741 24 C 6.291626 9.292822 9.933306 5.614483 7.126170 25 C 4.977390 7.977537 8.994126 4.480421 6.112119 26 C 5.272488 2.370360 3.620481 2.359771 3.015009 27 C 6.427270 3.618835 2.345969 2.653307 3.658094 28 C 7.589744 4.070819 1.345819 4.036196 4.670666 29 C 7.834288 3.614143 2.349607 4.947249 5.142542 30 C 6.921633 2.343918 3.605512 4.796239 4.704785 31 C 5.608263 1.357257 4.059555 3.682649 3.676446 32 H 8.034866 6.918951 6.829451 4.790681 3.126246 33 H 6.814235 3.423981 5.054464 4.302597 2.133598 34 H 4.124303 4.773496 5.744495 0.976917 3.230549 35 H 2.846435 2.277194 6.219661 3.354743 4.118801 36 H 2.454009 7.243060 10.611568 6.052354 6.878233 37 H 4.423942 8.705024 11.367065 6.576971 7.286441 38 H 6.769698 10.780615 12.688248 7.981342 8.782637 39 H 7.115322 9.735622 9.776808 5.801576 7.451611 40 H 4.918990 7.365116 7.989522 3.635360 5.619955 41 H 6.570227 4.507461 2.584973 2.259648 3.776466 42 H 8.865943 4.503254 2.590041 5.990110 6.109932 43 H 7.357126 2.554439 4.505876 5.762696 5.431509 44 H 4.185092 2.295236 6.140497 3.358885 2.074064 45 H 3.535520 3.823134 6.767165 2.724140 2.043194 46 H 4.195071 4.643163 5.469571 2.620236 5.177932 47 H 3.434961 4.389693 6.570534 3.938311 5.960680 48 H 4.593073 3.474053 4.882173 3.364392 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426925 0.000000 9 N 9.144579 11.228547 7.628643 0.000000 10 C 1.317482 1.358406 5.731760 9.911973 0.000000 11 C 2.200812 1.319075 5.662725 11.307468 2.087384 12 C 2.438694 3.602769 3.364995 10.019761 3.476148 13 C 3.302543 4.417265 2.968444 10.002874 4.296662 14 C 4.614013 5.899764 2.476766 10.046205 5.732265 15 C 5.742564 6.936196 3.180501 10.374160 6.786778 16 C 4.724120 6.439197 1.300448 8.885826 5.993780 17 C 6.059871 8.063238 2.302774 7.749626 7.372225 18 C 5.255807 7.376164 1.381628 6.857400 6.558199 19 C 8.219288 10.361590 6.488542 1.157307 9.072193 20 C 5.629128 7.863250 2.467349 5.383862 6.848459 21 C 6.532173 8.778617 3.729615 4.825812 7.706302 22 C 7.247009 9.492151 4.874516 3.504984 8.312643 23 C 7.167517 9.375373 5.086736 2.591423 8.141100 24 C 6.351998 8.521122 4.254078 3.506077 7.329440 25 C 5.530356 7.726244 2.875819 4.827493 6.642177 26 C 4.028916 4.377161 4.428329 11.341604 4.662765 27 C 4.403002 4.488208 5.190648 11.520680 4.788694 28 C 5.485172 5.063749 6.536610 12.836554 5.635173 29 C 6.175073 5.519192 7.206666 13.918815 6.306798 30 C 5.915182 5.425281 6.682981 13.780667 6.211421 31 C 4.909204 4.872617 5.357299 12.556633 5.437347 32 H 2.098147 2.150840 6.352801 9.612554 1.081002 33 H 3.229708 2.145554 6.158307 12.254509 3.146472 34 H 3.240313 5.024755 1.926590 8.153872 4.379509 35 H 5.091819 6.134277 3.316795 10.937737 6.148453 36 H 6.934019 8.957741 3.345121 7.701195 8.230915 37 H 6.902050 9.100516 4.065587 5.629550 8.100055 38 H 8.074462 10.298368 5.830878 3.486540 9.107340 39 H 6.608722 8.667208 4.894253 3.488624 7.466464 40 H 5.125264 7.217698 2.531509 5.640640 6.215541 41 H 4.196959 4.556735 4.942398 10.723164 4.594497 42 H 7.120844 6.243628 8.279353 14.921374 7.130542 43 H 6.708296 6.092795 7.438252 14.686562 6.977233 44 H 3.264798 3.956945 4.075681 10.947859 4.120873 45 H 2.523641 4.182059 2.755813 9.192204 3.748606 46 H 5.638692 6.963307 3.005622 9.656799 6.667028 47 H 6.640037 7.924729 3.473614 10.551754 7.746001 48 H 6.091849 6.952058 4.187216 11.338711 6.995381 11 12 13 14 15 11 C 0.000000 12 C 2.526586 0.000000 13 C 3.388733 1.551768 0.000000 14 C 4.799171 2.544833 1.563290 0.000000 15 C 5.896291 3.918946 2.562302 1.535140 0.000000 16 C 5.461452 2.976643 2.526547 1.506890 2.481698 17 C 7.237780 4.808588 4.825688 3.916773 4.665483 18 C 6.683486 4.390946 4.276051 3.673049 4.351087 19 C 10.353809 8.949697 8.925096 8.920523 9.277391 20 C 7.387534 5.362569 5.286355 4.937419 5.489163 21 C 8.365291 6.396152 6.523565 6.143391 6.775209 22 C 9.237180 7.470415 7.587966 7.340611 7.892473 23 C 9.237471 7.659417 7.622373 7.539129 7.942357 24 C 8.361494 6.822493 6.598053 6.600062 6.885310 25 C 7.393976 5.631018 5.346597 5.240361 5.574611 26 C 3.312214 2.515426 1.525466 2.537262 2.998430 27 C 3.733216 3.583266 2.536151 3.621080 3.663094 28 C 4.392360 4.718424 3.805987 4.763876 4.652952 29 C 4.696446 5.075802 4.348173 5.118551 5.093236 30 C 4.363308 4.385907 3.844228 4.417131 4.635808 31 C 3.673417 3.103698 2.557323 3.122600 3.616087 32 H 3.130963 4.462804 5.222118 6.635887 7.636988 33 H 1.080384 2.861610 3.594166 4.875559 5.920550 34 H 4.389692 2.661092 1.930699 2.485958 3.081529 35 H 4.913550 2.739271 2.163949 1.091797 2.153539 36 H 8.160979 5.769695 5.885182 4.952580 5.662072 37 H 8.606810 6.548090 6.811954 6.305717 7.047756 38 H 10.069748 8.328654 8.547165 8.269689 8.869797 39 H 8.610474 7.279033 6.940052 7.076451 7.228313 40 H 6.852326 5.149108 4.634794 4.618821 4.803855 41 H 4.024833 3.829146 2.732846 3.865116 3.816759 42 H 5.526577 6.122707 5.430972 6.168529 6.056257 43 H 5.006329 5.062275 4.689682 5.088594 5.346719 44 H 2.723287 1.089737 2.184723 2.814967 4.226712 45 H 3.298493 1.089316 2.176825 2.736654 4.182301 46 H 6.074371 4.221434 2.782927 2.168995 1.091234 47 H 6.848068 4.711421 3.512071 2.171571 1.091892 48 H 5.883456 4.244815 2.833994 2.176262 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737884 6.605853 5.700098 0.000000 20 C 3.598250 2.533252 1.473622 4.226555 0.000000 21 C 4.717770 3.027368 2.501027 3.716681 1.399020 22 C 5.973180 4.402414 3.771831 2.452055 2.418969 23 C 6.320248 5.196655 4.265991 1.434116 2.792440 24 C 5.542013 4.933564 3.763129 2.452425 2.418816 25 C 4.160554 3.753875 2.487068 3.717789 1.398217 26 C 3.869705 6.254532 5.763077 10.292238 6.769292 27 C 4.877804 7.244390 6.563970 10.535779 7.381040 28 C 6.127381 8.531592 7.912606 11.871839 8.758430 29 C 6.575978 8.989100 8.555112 12.914862 9.551431 30 C 5.869774 8.217949 7.963211 12.726335 9.094277 31 C 4.530910 6.860399 6.611947 11.482057 7.765374 32 H 6.778979 7.973314 7.071254 8.866961 7.150447 33 H 5.740628 7.649331 7.230121 11.270917 8.083606 34 H 2.445979 4.195729 3.181150 7.097614 3.785453 35 H 2.120253 4.266508 4.331820 9.798678 5.703149 36 H 3.489728 1.079267 2.204934 6.597060 2.932589 37 H 4.820575 2.742219 2.723909 4.581782 2.158158 38 H 6.859228 5.066618 4.644428 2.672500 3.401539 39 H 6.184056 5.870703 4.631895 2.673260 3.401412 40 H 3.783516 4.021934 2.686496 4.590663 2.147845 41 H 4.900497 7.147462 6.293469 9.781174 6.924254 42 H 7.639223 10.054420 9.630712 13.933057 10.621327 43 H 6.510203 8.773470 8.659126 13.614196 9.865133 44 H 3.389486 5.162117 5.012144 9.861870 6.124773 45 H 2.567868 3.954197 3.546385 8.108579 4.479428 46 H 2.769445 4.792801 4.198917 8.596993 5.102443 47 H 2.685325 4.465151 4.391713 9.445771 5.586964 48 H 3.436884 5.699013 5.407379 10.257652 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409941 2.784316 2.406048 1.384501 0.000000 26 C 8.033737 9.073259 9.029013 7.928305 6.721110 27 C 8.705514 9.613075 9.370687 8.156652 7.073625 28 C 10.085632 10.994614 10.729902 9.495010 8.434909 29 C 10.841052 11.848997 11.710615 10.531166 9.390551 30 C 10.317548 11.424305 11.447894 10.363359 9.135190 31 C 8.963768 10.093199 10.176070 9.142659 7.883945 32 H 7.917576 8.355692 8.079529 7.322238 6.826852 33 H 9.087971 10.045240 10.103845 9.211517 8.163402 34 H 5.109419 5.999468 5.842551 4.729607 3.542788 35 H 6.797250 8.065734 8.394296 7.543102 6.170728 36 H 2.929132 4.246185 5.260303 5.270942 4.274981 37 H 1.083915 2.131854 3.383527 3.867607 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867946 39 H 3.867662 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867120 3.388398 2.140788 1.082824 41 H 8.267650 9.060967 8.686955 7.420045 6.437910 42 H 11.917837 12.915080 12.748385 11.548548 10.429334 43 H 11.041013 12.199861 12.307105 11.269320 10.008675 44 H 7.079131 8.231546 8.542538 7.773791 6.544939 45 H 5.410610 6.504504 6.799940 6.087641 4.905521 46 H 6.455615 7.444925 7.324998 6.171616 4.940219 47 H 6.781549 7.939873 8.095253 7.133322 5.819651 48 H 7.837378 8.942251 8.944768 7.837615 6.554577 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632476 5.621179 6.441466 7.202670 7.212451 33 H 3.159383 3.675053 4.079744 4.074726 3.605307 34 H 3.200655 3.616967 4.999441 5.880498 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093226 36 H 7.308948 8.319962 9.601894 10.029274 9.214224 37 H 8.332864 9.145021 10.510787 11.152207 10.504578 38 H 10.048627 10.634137 12.017390 12.841710 12.370548 39 H 8.152658 8.197181 9.483199 10.612019 10.585517 40 H 5.907191 6.143164 7.482500 8.487921 8.325001 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737675 3.984985 4.916930 4.971721 4.037010 45 H 3.460846 4.488794 5.708102 6.128452 5.422330 46 H 3.319680 3.649374 4.728954 5.435022 5.218849 47 H 4.008405 4.724711 5.634929 5.958569 5.406885 48 H 2.672290 3.194736 3.928181 4.238174 3.852598 31 32 33 34 35 31 C 0.000000 32 H 6.475158 0.000000 33 H 3.110145 4.160921 0.000000 34 H 4.435052 5.010020 4.969351 0.000000 35 H 2.826929 7.126651 4.785371 3.487391 0.000000 36 H 7.859411 8.783075 8.577329 5.236152 5.210875 37 H 9.129036 8.378513 9.263130 5.637295 6.806602 38 H 11.024088 9.108053 10.880928 7.021706 8.932109 39 H 9.440450 7.369483 9.486418 5.014812 8.081952 40 H 7.132190 6.467155 7.583560 2.759851 5.632382 41 H 3.363347 5.283881 4.234866 3.181682 4.520640 42 H 3.383818 7.982279 4.839108 6.933177 6.051494 43 H 2.132396 7.998829 4.107300 6.554534 4.561648 44 H 2.797574 5.158132 2.682929 3.643495 2.564189 45 H 4.097899 4.599041 3.786471 2.557963 3.027843 46 H 4.243017 7.410247 6.252541 2.657520 3.060027 47 H 4.430194 8.593113 6.840812 3.887145 2.515054 48 H 3.071204 7.888907 5.748320 3.758111 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316867 0.000000 38 H 4.708771 2.456380 0.000000 39 H 6.282447 4.951336 4.297472 0.000000 40 H 4.744051 4.291923 4.950759 2.470612 0.000000 41 H 8.223411 8.818450 10.104367 7.357916 5.461504 42 H 11.090576 12.234489 13.912961 11.588468 9.506487 43 H 9.720775 11.144150 13.114192 11.544389 9.240955 44 H 6.057790 7.089592 9.035762 8.288469 6.108267 45 H 4.862678 5.513257 7.320612 6.657663 4.598405 46 H 5.800505 6.886169 8.469122 6.398659 4.061102 47 H 5.352252 6.962581 8.868310 7.552817 5.162186 48 H 6.692225 8.111077 9.929681 8.105252 5.719359 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524694 0.000000 44 H 4.475594 5.970736 4.510900 0.000000 45 H 4.571646 7.186166 6.067948 1.770420 0.000000 46 H 3.490862 6.388997 6.052373 4.763458 4.409805 47 H 4.893710 6.871968 5.985343 4.911945 4.828097 48 H 3.557457 5.133468 4.547538 4.419076 4.744120 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4722589654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000038 0.000037 -0.000047 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2941 2803. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3575 3387. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000000416 0.000000191 2 9 0.000000254 0.000000934 0.000000493 3 9 -0.000000096 0.000000470 -0.000000018 4 8 0.000000074 -0.000000031 -0.000000295 5 7 0.000000599 -0.000000367 0.000000769 6 7 0.000000539 -0.000000729 0.000000014 7 7 0.000001021 -0.000000344 0.000000601 8 7 -0.000000312 0.000000014 -0.000000272 9 7 -0.000000542 -0.000001774 -0.000000948 10 6 0.000000486 -0.000000217 0.000000327 11 6 0.000000461 -0.000000102 0.000000634 12 6 0.000000476 0.000000590 0.000000314 13 6 -0.000000086 -0.000000142 0.000000401 14 6 0.000000086 0.000000838 -0.000000035 15 6 -0.000000720 0.000000567 -0.000000244 16 6 0.000000211 0.000000241 0.000000143 17 6 0.000000063 0.000000089 -0.000000113 18 6 -0.000000296 -0.000000215 0.000000073 19 6 -0.000000226 -0.000001641 -0.000000625 20 6 -0.000000283 -0.000000440 -0.000000549 21 6 -0.000000165 -0.000000788 -0.000000246 22 6 -0.000000652 -0.000000902 -0.000000422 23 6 -0.000000306 -0.000001220 -0.000000703 24 6 -0.000000409 -0.000000914 -0.000000888 25 6 -0.000000320 -0.000000546 -0.000000501 26 6 0.000000175 0.000000594 0.000000085 27 6 -0.000000024 0.000000375 0.000000092 28 6 -0.000000146 0.000000730 0.000000096 29 6 0.000000137 0.000000873 0.000000338 30 6 0.000000205 0.000001039 0.000000527 31 6 0.000000178 0.000000856 0.000000195 32 1 0.000000700 -0.000000919 0.000000341 33 1 0.000000726 0.000000300 0.000000651 34 1 -0.000000277 0.000000032 -0.000000023 35 1 0.000000124 0.000000835 0.000000279 36 1 -0.000000170 0.000000073 -0.000000121 37 1 -0.000000041 -0.000000678 -0.000000175 38 1 -0.000000209 -0.000001210 -0.000000454 39 1 -0.000000461 -0.000001086 -0.000000783 40 1 -0.000000334 -0.000000553 -0.000000426 41 1 -0.000000160 0.000000174 -0.000000035 42 1 0.000000107 0.000001058 0.000000398 43 1 0.000000307 0.000001252 0.000000650 44 1 0.000000462 0.000000266 0.000000584 45 1 0.000000295 0.000000028 0.000000261 46 1 -0.000000398 0.000000464 -0.000000245 47 1 -0.000000439 0.000000879 -0.000000204 48 1 -0.000000394 0.000000827 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000116 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 95 DE= 9.78D-11 DEPred=-9.74D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00290 0.00365 0.00420 0.00573 Eigenvalues --- 0.00874 0.00989 0.01172 0.01564 0.01651 Eigenvalues --- 0.01823 0.01956 0.02039 0.02122 0.02128 Eigenvalues --- 0.02176 0.02191 0.02219 0.02229 0.02233 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02302 0.02332 0.02353 0.02453 Eigenvalues --- 0.02517 0.02710 0.03101 0.03303 0.04373 Eigenvalues --- 0.04773 0.05011 0.05191 0.05440 0.05539 Eigenvalues --- 0.05612 0.05967 0.06707 0.06838 0.07311 Eigenvalues --- 0.07402 0.08513 0.08636 0.09585 0.12585 Eigenvalues --- 0.15339 0.15495 0.15748 0.15869 0.15972 Eigenvalues --- 0.15988 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16024 0.16046 0.16253 0.17329 0.17818 Eigenvalues --- 0.18981 0.19360 0.21320 0.22017 0.22029 Eigenvalues --- 0.22519 0.22907 0.23124 0.23438 0.23603 Eigenvalues --- 0.23796 0.24144 0.24502 0.24804 0.25002 Eigenvalues --- 0.25014 0.25260 0.25788 0.26072 0.26824 Eigenvalues --- 0.27913 0.29261 0.29562 0.30260 0.30746 Eigenvalues --- 0.32751 0.33329 0.34082 0.34557 0.34682 Eigenvalues --- 0.34726 0.34864 0.34963 0.35126 0.35504 Eigenvalues --- 0.35534 0.35578 0.35594 0.35602 0.35660 Eigenvalues --- 0.35864 0.35973 0.36047 0.36349 0.36507 Eigenvalues --- 0.38713 0.40437 0.40994 0.42722 0.43082 Eigenvalues --- 0.43286 0.43693 0.45801 0.46068 0.46394 Eigenvalues --- 0.47140 0.47275 0.47658 0.47749 0.48206 Eigenvalues --- 0.48351 0.48698 0.49898 0.51325 0.52348 Eigenvalues --- 0.52702 0.53003 0.54033 0.55663 0.59880 Eigenvalues --- 0.64075 0.67115 1.30567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.09961292D-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: 0.38152 0.61848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 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0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12634 -0.00000 -0.00000 0.00000 -0.00000 -3.12635 D102 0.01459 -0.00000 -0.00000 0.00000 -0.00000 0.01459 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 -0.00000 0.00000 -0.01221 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.186368D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926602 6.672199 2 9 0 -1.993585 10.817231 2.821821 3 9 0 2.363550 9.382196 -0.058455 4 8 0 1.085030 8.419803 4.465503 5 7 0 1.126379 11.195091 5.090722 6 7 0 2.138347 10.916549 5.943579 7 7 0 2.709310 12.614131 4.570800 8 7 0 -0.491440 7.381724 6.489783 9 7 0 3.767689 4.254615 11.992259 10 6 0 3.059538 11.790708 5.592848 11 6 0 1.488259 12.206427 4.283104 12 6 0 -0.102302 10.427913 5.114144 13 6 0 -0.055357 9.191511 4.177612 14 6 0 -1.350359 8.337795 4.372574 15 6 0 -1.366088 7.115838 3.443472 16 6 0 -1.476984 7.878972 5.802317 17 6 0 -2.193303 7.229905 8.033604 18 6 0 -0.873911 7.013869 7.765438 19 6 0 2.984736 4.723051 11.280281 20 6 0 0.121517 6.431387 8.682717 21 6 0 -0.114379 6.372666 10.060456 22 6 0 0.817974 5.811197 10.914695 23 6 0 2.013825 5.303013 10.398429 24 6 0 2.264734 5.363664 9.025153 25 6 0 1.323219 5.924305 8.178941 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176739 9.297971 1.963415 28 6 0 1.279860 9.738296 0.655714 29 6 0 0.315435 10.527906 0.056546 30 6 0 -0.796428 10.886757 0.807886 31 6 0 -0.896783 10.445711 2.113904 32 1 0 4.015534 11.841475 6.094905 33 1 0 0.838757 12.610010 3.519889 34 1 0 0.919196 7.979477 5.321644 35 1 0 -2.207800 8.972038 4.139011 36 1 0 -2.743516 7.004435 8.934295 37 1 0 -1.027585 6.783612 10.475244 38 1 0 0.628539 5.771708 11.980932 39 1 0 3.192386 4.969808 8.626545 40 1 0 1.512469 5.966210 7.113608 41 1 0 1.953124 8.682003 2.395800 42 1 0 0.435099 10.851229 -0.970228 43 1 0 -1.586109 11.502904 0.395101 44 1 0 -0.929113 11.081867 4.838002 45 1 0 -0.242594 10.104493 6.144836 46 1 0 -0.482447 6.499391 3.616573 47 1 0 -2.255719 6.510049 3.627329 48 1 0 -1.374939 7.425205 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479487 3.876193 5.597429 2.845142 0.000000 6 N 5.970021 5.179585 6.199142 3.086734 1.352415 7 N 7.663357 5.329635 5.656408 4.499084 2.188530 8 N 2.551466 5.245293 7.418374 2.767774 4.372239 9 N 9.342497 12.663220 13.171310 9.010966 10.137945 10 C 7.248481 5.844682 6.182440 4.066029 2.084225 11 C 6.630720 4.023488 5.252766 3.812399 1.343877 12 C 4.117045 2.997210 5.824923 2.421363 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875195 2.438541 3.848910 15 C 3.698408 3.805327 5.595541 2.958522 5.056296 16 C 1.734963 4.217061 7.166453 2.939981 4.275572 17 C 1.718592 6.330203 9.533031 4.989456 5.950087 18 C 2.540229 6.337080 8.792237 4.087013 5.351437 19 C 8.188027 11.552847 12.274382 7.982234 9.146116 20 C 3.985085 7.619671 9.494318 4.760993 6.050211 21 C 4.700178 8.699621 10.843881 6.077241 7.035163 22 C 6.072749 9.922693 11.642631 6.961912 7.937259 23 C 6.758695 10.191709 11.229802 6.765844 7.979717 24 C 6.291631 9.292793 9.933293 5.614454 7.126088 25 C 4.977395 7.977509 8.994109 4.480387 6.112039 26 C 5.272499 2.370360 3.620481 2.359771 3.015005 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834294 3.614143 2.349607 4.947249 5.142537 30 C 6.921644 2.343918 3.605512 4.796239 4.704779 31 C 5.608277 1.357258 4.059555 3.682649 3.676439 32 H 8.034930 6.918935 6.829417 4.790683 3.126245 33 H 6.814260 3.423963 5.054535 4.302636 2.133598 34 H 4.124314 4.773496 5.744497 0.976917 3.230545 35 H 2.846437 2.277195 6.219662 3.354741 4.118794 36 H 2.454007 7.243076 10.611570 6.052366 6.878280 37 H 4.423936 8.705063 11.367113 6.577025 7.286548 38 H 6.769693 10.780638 12.688291 7.981383 8.782706 39 H 7.115328 9.735577 9.776776 5.801524 7.451481 40 H 4.919000 7.365070 7.989480 3.635283 5.619816 41 H 6.570230 4.507461 2.584973 2.259647 3.776469 42 H 8.865948 4.503254 2.590041 5.990109 6.109928 43 H 7.357138 2.554438 4.505876 5.762696 5.431500 44 H 4.185128 2.295239 6.140505 3.358886 2.074062 45 H 3.535573 3.823140 6.767165 2.724138 2.043196 46 H 4.195043 4.643158 5.469561 2.620238 5.177937 47 H 3.434913 4.389689 6.570531 3.938312 5.960681 48 H 4.593046 3.474045 4.882173 3.364398 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426926 0.000000 9 N 9.144543 11.228523 7.628646 0.000000 10 C 1.317482 1.358406 5.731761 9.911944 0.000000 11 C 2.200812 1.319075 5.662720 11.307440 2.087384 12 C 2.438695 3.602768 3.364978 10.019726 3.476148 13 C 3.302534 4.417274 2.968439 10.002866 4.296661 14 C 4.614011 5.899767 2.476770 10.046212 5.732266 15 C 5.742560 6.936207 3.180521 10.374200 6.786781 16 C 4.724135 6.439210 1.300447 8.885828 5.993796 17 C 6.059929 8.063281 2.302774 7.749627 7.372283 18 C 5.255833 7.376185 1.381629 6.857401 6.558228 19 C 8.219257 10.361570 6.488545 1.157307 9.072170 20 C 5.629135 7.863260 2.467350 5.383863 6.848473 21 C 6.532253 8.778692 3.729622 4.825811 7.706390 22 C 7.247068 9.492210 4.874522 3.504984 8.312714 23 C 7.167495 9.375361 5.086738 2.591423 8.141088 24 C 6.351898 8.521043 4.254076 3.506078 7.329347 25 C 5.530260 7.726170 2.875815 4.827494 6.642091 26 C 4.028896 4.377164 4.428328 11.341601 4.662752 27 C 4.402975 4.488223 5.190649 11.520685 4.788680 28 C 5.485143 5.063759 6.536612 12.836562 5.635153 29 C 6.175046 5.519190 7.206666 13.918818 6.306775 30 C 5.915161 5.425269 6.682980 13.780663 6.211398 31 C 4.909186 4.872607 5.357297 12.556626 5.437329 32 H 2.098146 2.150840 6.352804 9.612526 1.081002 33 H 3.229708 2.145554 6.158301 12.254482 3.146472 34 H 3.240297 5.024767 1.926590 8.153871 4.379509 35 H 5.091815 6.134269 3.316793 10.937735 6.148447 36 H 6.934090 8.957795 3.345121 7.701198 8.230985 37 H 6.902194 9.100648 4.065599 5.629548 8.100209 38 H 8.074562 10.298467 5.830886 3.486540 9.107455 39 H 6.608558 8.667069 4.894248 3.488626 7.466300 40 H 5.125091 7.217559 2.531499 5.640639 6.215378 41 H 4.196932 4.556761 4.942400 10.723173 4.594488 42 H 7.120817 6.243625 8.279354 14.921379 7.130516 43 H 6.708277 6.092775 7.438250 14.686556 6.977209 44 H 3.264803 3.956937 4.075659 10.947818 4.120872 45 H 2.523652 4.182058 2.755791 9.192159 3.748612 46 H 5.638688 6.963325 3.005649 9.656852 6.667035 47 H 6.640035 7.924737 3.473635 10.551800 7.746004 48 H 6.091841 6.952067 4.187234 11.338753 6.995380 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388746 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562303 1.535141 0.000000 16 C 5.461460 2.976648 2.526549 1.506890 2.481697 17 C 7.237812 4.808615 4.825700 3.916773 4.665469 18 C 6.683498 4.390949 4.276056 3.673052 4.351095 19 C 10.353785 8.949665 8.925089 8.920529 9.277428 20 C 7.387535 5.362558 5.286354 4.937422 5.489182 21 C 8.365346 6.396184 6.523590 6.143401 6.775216 22 C 9.237221 7.470432 7.587985 7.340620 7.892488 23 C 9.237454 7.659390 7.622368 7.539136 7.942390 24 C 8.361420 6.822424 6.598022 6.600064 6.885357 25 C 7.393906 5.630948 5.346563 5.240361 5.574656 26 C 3.312227 2.515427 1.525467 2.537262 2.998428 27 C 3.733245 3.583268 2.536151 3.621079 3.663092 28 C 4.392387 4.718426 3.805988 4.763875 4.652948 29 C 4.696460 5.075805 4.348174 5.118550 5.093231 30 C 4.363309 4.385910 3.844229 4.417131 4.635802 31 C 3.673415 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222114 6.635887 7.636988 33 H 1.080384 2.861607 3.594187 4.875564 5.920567 34 H 4.389704 2.661081 1.930697 2.485962 3.081546 35 H 4.913541 2.739266 2.163948 1.091797 2.153539 36 H 8.161018 5.769728 5.885196 4.952578 5.662054 37 H 8.606916 6.548165 6.812003 6.305732 7.047749 38 H 10.069821 8.328695 8.547197 8.269701 8.869805 39 H 8.610353 7.278931 6.940001 7.076449 7.228372 40 H 6.852201 5.148994 4.634730 4.618817 4.803918 41 H 4.024870 3.829147 2.732846 3.865115 3.816760 42 H 5.526590 6.122710 5.430972 6.168528 6.056250 43 H 5.006321 5.062277 4.689683 5.088593 5.346712 44 H 2.723276 1.089737 2.184722 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736654 4.182304 46 H 6.074389 4.221435 2.782926 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933570 3.763130 2.452425 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869707 6.254541 5.763081 10.292236 6.769294 27 C 4.877805 7.244396 6.563974 10.535784 7.381045 28 C 6.127381 8.531597 7.912611 11.871846 8.758435 29 C 6.575979 8.989106 8.555116 12.914865 9.551434 30 C 5.869776 8.217957 7.963215 12.726332 9.094278 31 C 4.530913 6.860409 6.611951 11.482051 7.765374 32 H 6.778996 7.973379 7.071289 8.866940 7.150468 33 H 5.740633 7.649349 7.230126 11.270894 8.083602 34 H 2.445982 4.195740 3.181157 7.097614 3.785457 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742204 2.723909 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870712 4.631896 2.673261 3.401412 40 H 3.783513 4.021947 2.686500 4.590662 2.147845 41 H 4.900496 7.147466 6.293474 9.781183 6.924261 42 H 7.639224 10.054425 9.630716 13.933061 10.621331 43 H 6.510206 8.773478 8.659129 13.614190 9.865133 44 H 3.389484 5.162137 5.012138 9.861831 6.124754 45 H 2.567875 3.954233 3.546387 8.108537 4.479411 46 H 2.769445 4.792790 4.198930 8.597044 5.102471 47 H 2.685321 4.465125 4.391717 9.445814 5.586983 48 H 3.436884 5.699000 5.407386 10.257691 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033762 9.073280 9.029012 7.928280 6.721084 27 C 8.705543 9.613101 9.370692 8.156633 7.073602 28 C 10.085660 10.994641 10.729908 9.494993 8.434889 29 C 10.841078 11.849020 11.710618 10.531148 9.390531 30 C 10.317570 11.424324 11.447892 10.363336 9.135167 31 C 8.963790 10.093217 10.176067 9.142634 7.883920 32 H 7.917680 8.355777 8.079520 7.322137 6.826761 33 H 9.088012 10.045270 10.103827 9.211454 8.163340 34 H 5.109448 5.999491 5.842552 4.729580 3.542755 35 H 6.797253 8.065736 8.394294 7.543096 6.170721 36 H 2.929118 4.246176 5.260307 5.270954 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267682 9.060997 8.686963 7.420027 6.437888 42 H 11.917862 12.915103 12.748389 11.548531 10.429316 43 H 11.041033 12.199876 12.307101 11.269297 10.008652 44 H 7.079152 8.231553 8.542505 7.773721 6.544869 45 H 5.410642 6.504517 6.799903 6.087559 4.905438 46 H 6.455630 7.444950 7.325043 6.171678 4.940279 47 H 6.781543 7.939879 8.095291 7.133386 5.819713 48 H 7.837388 8.942269 8.944803 7.837661 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621154 6.441434 7.202636 7.212422 33 H 3.159417 3.675111 4.079806 4.074771 3.605328 34 H 3.200655 3.616968 4.999443 5.880499 5.636458 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308958 8.319969 9.601898 10.029279 9.214233 37 H 8.332910 9.145069 10.510834 11.152251 10.504620 38 H 10.048661 10.634177 12.017430 12.841746 12.370579 39 H 8.152614 8.197141 9.483163 10.611983 10.585478 40 H 5.907138 6.143113 7.482455 8.487879 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737679 3.984990 4.916938 4.971729 4.037017 45 H 3.460847 4.488794 5.708102 6.128454 5.422334 46 H 3.319675 3.649367 4.728944 5.435011 5.218840 47 H 4.008405 4.724711 5.634926 5.958565 5.406881 48 H 2.672290 3.194738 3.928179 4.238168 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475136 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010016 4.969369 0.000000 35 H 2.826930 7.126645 4.785360 3.487392 0.000000 36 H 7.859423 8.783157 8.577351 5.236164 5.210873 37 H 9.129079 8.378687 9.263213 5.637343 6.806612 38 H 11.024117 9.108190 10.880985 7.021741 8.932114 39 H 9.440408 7.369300 9.486316 5.014765 8.081943 40 H 7.132143 6.466980 7.583455 2.759774 5.632373 41 H 3.363346 5.283860 4.234929 3.181684 4.520640 42 H 3.383818 7.982242 4.839152 6.933178 6.051495 43 H 2.132396 7.998799 4.107305 6.554534 4.561650 44 H 2.797579 5.158133 2.682911 3.643484 2.564178 45 H 4.097903 4.599049 3.786462 2.557947 3.027841 46 H 4.243009 7.410251 6.252567 2.657541 3.060027 47 H 4.430191 8.593116 6.840823 3.887159 2.515055 48 H 3.071198 7.888902 5.748341 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316832 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282464 4.951336 4.297472 0.000000 40 H 4.744072 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818499 10.104410 7.357876 5.461449 42 H 11.090581 12.234532 13.912997 11.588433 9.506447 43 H 9.720784 11.144189 13.114220 11.544350 9.240914 44 H 6.057815 7.089654 9.035791 8.288369 6.108163 45 H 4.862720 5.513338 7.320650 6.657548 4.598277 46 H 5.800488 6.886169 8.469139 6.398737 4.061185 47 H 5.352219 6.962549 8.868302 7.552903 5.162280 48 H 6.692207 8.111075 9.929693 8.105310 5.719416 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970745 4.510907 0.000000 45 H 4.571644 7.186169 6.067952 1.770419 0.000000 46 H 3.490858 6.388985 6.052363 4.763453 4.409807 47 H 4.893711 6.871963 5.985338 4.911937 4.828099 48 H 3.557463 5.133462 4.547528 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716672789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 -0.000024 0.000028 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2587 2502. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000500 0.000000139 2 9 0.000000348 0.000000920 0.000000513 3 9 -0.000000140 0.000000508 0.000000014 4 8 -0.000000027 -0.000000004 -0.000000141 5 7 0.000000549 -0.000000159 0.000000424 6 7 0.000000427 -0.000000434 0.000000268 7 7 0.000000866 -0.000000323 0.000000569 8 7 -0.000000214 -0.000000042 -0.000000117 9 7 -0.000000559 -0.000001762 -0.000000981 10 6 0.000000704 -0.000000564 0.000000326 11 6 0.000000586 -0.000000063 0.000000665 12 6 0.000000387 0.000000229 0.000000349 13 6 0.000000061 0.000000279 0.000000226 14 6 -0.000000107 0.000000507 0.000000031 15 6 -0.000000440 0.000000699 -0.000000146 16 6 -0.000000029 0.000000281 0.000000069 17 6 -0.000000101 0.000000087 -0.000000089 18 6 -0.000000183 -0.000000120 -0.000000278 19 6 -0.000000235 -0.000001649 -0.000000625 20 6 -0.000000242 -0.000000511 -0.000000316 21 6 -0.000000175 -0.000000718 -0.000000365 22 6 -0.000000352 -0.000001003 -0.000000463 23 6 -0.000000462 -0.000001131 -0.000000685 24 6 -0.000000432 -0.000000950 -0.000000796 25 6 -0.000000324 -0.000000648 -0.000000491 26 6 0.000000051 0.000000535 0.000000212 27 6 0.000000013 0.000000403 0.000000046 28 6 -0.000000067 0.000000650 0.000000150 29 6 0.000000085 0.000000918 0.000000345 30 6 0.000000258 0.000001014 0.000000451 31 6 0.000000117 0.000000854 0.000000386 32 1 0.000000719 -0.000000858 0.000000349 33 1 0.000000714 0.000000242 0.000000641 34 1 -0.000000157 -0.000000086 -0.000000085 35 1 0.000000016 0.000000771 0.000000223 36 1 -0.000000116 0.000000043 -0.000000093 37 1 -0.000000050 -0.000000585 -0.000000204 38 1 -0.000000174 -0.000001167 -0.000000469 39 1 -0.000000518 -0.000001136 -0.000000767 40 1 -0.000000412 -0.000000537 -0.000000480 41 1 -0.000000141 0.000000189 -0.000000054 42 1 0.000000098 0.000001067 0.000000401 43 1 0.000000308 0.000001245 0.000000628 44 1 0.000000483 0.000000335 0.000000523 45 1 0.000000353 0.000000001 0.000000281 46 1 -0.000000496 0.000000470 -0.000000287 47 1 -0.000000510 0.000000840 -0.000000195 48 1 -0.000000394 0.000000859 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000029 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 96 DE= -1.05D-10 DEPred=-1.19D-10 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00286 0.00334 0.00417 0.00554 Eigenvalues --- 0.00875 0.00995 0.01211 0.01556 0.01647 Eigenvalues --- 0.01822 0.01955 0.02032 0.02119 0.02126 Eigenvalues --- 0.02175 0.02191 0.02218 0.02229 0.02233 Eigenvalues --- 0.02238 0.02241 0.02259 0.02264 0.02278 Eigenvalues --- 0.02295 0.02302 0.02332 0.02351 0.02458 Eigenvalues --- 0.02516 0.02703 0.03102 0.03302 0.04375 Eigenvalues --- 0.04763 0.04949 0.05189 0.05432 0.05533 Eigenvalues --- 0.05611 0.05970 0.06705 0.06825 0.07264 Eigenvalues --- 0.07314 0.08514 0.08619 0.09541 0.12510 Eigenvalues --- 0.15215 0.15474 0.15760 0.15863 0.15971 Eigenvalues --- 0.15985 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16025 0.16045 0.16238 0.17313 0.17806 Eigenvalues --- 0.18964 0.19361 0.21268 0.22021 0.22083 Eigenvalues --- 0.22690 0.22925 0.23175 0.23427 0.23635 Eigenvalues --- 0.23799 0.24148 0.24442 0.24790 0.25000 Eigenvalues --- 0.25014 0.25252 0.25789 0.26068 0.26862 Eigenvalues --- 0.27867 0.29209 0.29543 0.30250 0.30685 Eigenvalues --- 0.32695 0.33309 0.34049 0.34544 0.34673 Eigenvalues --- 0.34726 0.34859 0.34971 0.35113 0.35499 Eigenvalues --- 0.35534 0.35578 0.35594 0.35602 0.35658 Eigenvalues --- 0.35856 0.35961 0.36049 0.36330 0.36520 Eigenvalues --- 0.38648 0.40399 0.40880 0.42723 0.42960 Eigenvalues --- 0.43321 0.43694 0.45809 0.46071 0.46367 Eigenvalues --- 0.47116 0.47275 0.47624 0.47706 0.48179 Eigenvalues --- 0.48397 0.48685 0.49892 0.51316 0.52345 Eigenvalues --- 0.52676 0.52992 0.54006 0.55646 0.59851 Eigenvalues --- 0.64133 0.67098 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.09664913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43867172D-03 Quartic linear search produced a step of 0.12172. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 -0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 -0.00000 1.86939 A24 1.91218 0.00000 -0.00000 0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 -0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A50 2.07660 0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 -0.00000 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2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 -0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 -0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11355 -0.00000 -0.00000 0.00000 -0.00000 3.11355 D3 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 -0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 -0.00000 0.00000 -0.00000 1.26337 D6 -0.84482 -0.00000 -0.00000 0.00000 -0.00000 -0.84482 D7 -2.94321 0.00000 -0.00000 0.00000 -0.00000 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.130107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926608 6.672201 2 9 0 -1.993582 10.817234 2.821824 3 9 0 2.363547 9.382192 -0.058458 4 8 0 1.085032 8.419800 4.465502 5 7 0 1.126381 11.195092 5.090719 6 7 0 2.138357 10.916549 5.943564 7 7 0 2.709304 12.614140 4.570791 8 7 0 -0.491439 7.381722 6.489784 9 7 0 3.767684 4.254612 11.992265 10 6 0 3.059543 11.790712 5.592831 11 6 0 1.488251 12.206436 4.283104 12 6 0 -0.102298 10.427911 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350357 8.337795 4.372575 15 6 0 -1.366086 7.115838 3.443474 16 6 0 -1.476983 7.878973 5.802319 17 6 0 -2.193302 7.229908 8.033605 18 6 0 -0.873911 7.013869 7.765439 19 6 0 2.984732 4.723048 11.280286 20 6 0 0.121515 6.431385 8.682718 21 6 0 -0.114386 6.372654 10.060456 22 6 0 0.817966 5.811185 10.914695 23 6 0 2.013822 5.303010 10.398432 24 6 0 2.264736 5.363671 9.025158 25 6 0 1.323222 5.924312 8.178945 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176739 9.297970 1.963414 28 6 0 1.279859 9.738294 0.655713 29 6 0 0.315434 10.527906 0.056547 30 6 0 -0.796428 10.886758 0.807888 31 6 0 -0.896781 10.445712 2.113906 32 1 0 4.015543 11.841478 6.094879 33 1 0 0.838741 12.610022 3.519897 34 1 0 0.919198 7.979475 5.321643 35 1 0 -2.207797 8.972039 4.139012 36 1 0 -2.743516 7.004440 8.934296 37 1 0 -1.027596 6.783593 10.475243 38 1 0 0.628526 5.771688 11.980932 39 1 0 3.192392 4.969822 8.626551 40 1 0 1.512477 5.966223 7.113613 41 1 0 1.953124 8.682001 2.395798 42 1 0 0.435097 10.851228 -0.970228 43 1 0 -1.586108 11.502906 0.395104 44 1 0 -0.929111 11.081863 4.838008 45 1 0 -0.242585 10.104490 6.144838 46 1 0 -0.482446 6.499390 3.616576 47 1 0 -2.255718 6.510050 3.627330 48 1 0 -1.374936 7.425205 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914157 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479487 3.876187 5.597429 2.845145 0.000000 6 N 5.970027 5.179579 6.199132 3.086732 1.352415 7 N 7.663357 5.329624 5.656411 4.499092 2.188530 8 N 2.551467 5.245293 7.418375 2.767776 4.372244 9 N 9.342497 12.663221 13.171317 9.010970 10.137953 10 C 7.248486 5.844674 6.182430 4.066031 2.084225 11 C 6.630716 4.023478 5.252776 3.812409 1.343877 12 C 4.117043 2.997210 5.824925 2.421364 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875194 2.438541 3.848910 15 C 3.698409 3.805330 5.595539 2.958520 5.056296 16 C 1.734963 4.217060 7.166452 2.939982 4.275573 17 C 1.718592 6.330202 9.533031 4.989457 5.950090 18 C 2.540229 6.337079 8.792238 4.087015 5.351442 19 C 8.188027 11.552847 12.274388 7.982238 9.146123 20 C 3.985085 7.619671 9.494321 4.760995 6.050217 21 C 4.700177 8.699624 10.843887 6.077246 7.035176 22 C 6.072748 9.922696 11.642637 6.961918 7.937272 23 C 6.758696 10.191709 11.229808 6.765848 7.979725 24 C 6.291632 9.292791 9.933295 5.614454 7.126089 25 C 4.977397 7.977507 8.994110 4.480386 6.112039 26 C 5.272498 2.370360 3.620481 2.359771 3.015003 27 C 6.427274 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036195 4.670663 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921642 2.343918 3.605512 4.796239 4.704774 31 C 5.608275 1.357258 4.059555 3.682649 3.676435 32 H 8.034937 6.918927 6.829402 4.790683 3.126245 33 H 6.814251 3.423952 5.054557 4.302648 2.133599 34 H 4.124315 4.773496 5.744497 0.976917 3.230549 35 H 2.846436 2.277195 6.219660 3.354741 4.118794 36 H 2.454007 7.243073 10.611570 6.052368 6.878282 37 H 4.423934 8.705068 11.367120 6.577033 7.286566 38 H 6.769691 10.780642 12.688299 7.981390 8.782722 39 H 7.115330 9.735575 9.776778 5.801522 7.451477 40 H 4.919003 7.365066 7.989478 3.635278 5.619808 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865945 4.503254 2.590041 5.990109 6.109925 43 H 7.357135 2.554438 4.505876 5.762696 5.431495 44 H 4.185120 2.295239 6.140510 3.358886 2.074062 45 H 3.535574 3.823142 6.767165 2.724136 2.043196 46 H 4.195044 4.643161 5.469561 2.620236 5.177938 47 H 3.434915 4.389691 6.570528 3.938311 5.960682 48 H 4.593047 3.474049 4.882169 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426934 0.000000 9 N 9.144555 11.228541 7.628646 0.000000 10 C 1.317482 1.358406 5.731770 9.911963 0.000000 11 C 2.200812 1.319075 5.662726 11.307452 2.087384 12 C 2.438696 3.602768 3.364978 10.019726 3.476148 13 C 3.302531 4.417275 2.968440 10.002868 4.296659 14 C 4.614012 5.899768 2.476770 10.046213 5.732266 15 C 5.742559 6.936208 3.180520 10.374200 6.786780 16 C 4.724140 6.439213 1.300447 8.885829 5.993801 17 C 6.059939 8.063286 2.302774 7.749628 7.372292 18 C 5.255844 7.376194 1.381629 6.857402 6.558240 19 C 8.219270 10.361588 6.488546 1.157307 9.072189 20 C 5.629148 7.863273 2.467350 5.383863 6.848489 21 C 6.532276 8.778712 3.729623 4.825812 7.706416 22 C 7.247090 9.492233 4.874523 3.504984 8.312741 23 C 7.167508 9.375378 5.086739 2.591423 8.141106 24 C 6.351901 8.521052 4.254075 3.506078 7.329355 25 C 5.530262 7.726176 2.875814 4.827494 6.642097 26 C 4.028888 4.377161 4.428329 11.341604 4.662745 27 C 4.402965 4.488224 5.190650 11.520690 4.788672 28 C 5.485133 5.063758 6.536613 12.836567 5.635143 29 C 6.175036 5.519184 7.206667 13.918822 6.306763 30 C 5.915152 5.425260 6.682981 13.780666 6.211386 31 C 4.909179 4.872599 5.357298 12.556629 5.437320 32 H 2.098146 2.150840 6.352815 9.612550 1.081002 33 H 3.229708 2.145554 6.158305 12.254493 3.146472 34 H 3.240298 5.024776 1.926592 8.153874 4.379514 35 H 5.091816 6.134266 3.316794 10.937736 6.148446 36 H 6.934101 8.957799 3.345121 7.701199 8.230996 37 H 6.902224 9.100673 4.065600 5.629548 8.100240 38 H 8.074589 10.298493 5.830887 3.486540 9.107487 39 H 6.608553 8.667074 4.894247 3.488626 7.466301 40 H 5.125082 7.217557 2.531497 5.640640 6.215373 41 H 4.196923 4.556767 4.942401 10.723179 4.594483 42 H 7.120806 6.243618 8.279354 14.921383 7.130504 43 H 6.708269 6.092764 7.438251 14.686558 6.977196 44 H 3.264804 3.956936 4.075655 10.947814 4.120872 45 H 2.523655 4.182059 2.755790 9.192155 3.748614 46 H 5.638686 6.963330 3.005647 9.656852 6.667035 47 H 6.640035 7.924738 3.473634 10.551801 7.746005 48 H 6.091836 6.952065 4.187233 11.338754 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976647 2.526549 1.506890 2.481698 17 C 7.237812 4.808614 4.825700 3.916773 4.665469 18 C 6.683503 4.390948 4.276056 3.673052 4.351094 19 C 10.353796 8.949665 8.925091 8.920530 9.277429 20 C 7.387542 5.362558 5.286355 4.937423 5.489182 21 C 8.365360 6.396190 6.523594 6.143402 6.775214 22 C 9.237235 7.470437 7.587989 7.340621 7.892487 23 C 9.237464 7.659390 7.622370 7.539136 7.942391 24 C 8.361425 6.822419 6.598020 6.600064 6.885358 25 C 7.393909 5.630942 5.346562 5.240361 5.574657 26 C 3.312229 2.515427 1.525467 2.537262 2.998429 27 C 3.733252 3.583269 2.536151 3.621078 3.663092 28 C 4.392394 4.718427 3.805988 4.763874 4.652946 29 C 4.696461 5.075806 4.348174 5.118549 5.093230 30 C 4.363305 4.385911 3.844229 4.417130 4.635802 31 C 3.673411 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222111 6.635888 7.636986 33 H 1.080384 2.861606 3.594192 4.875565 5.920571 34 H 4.389713 2.661080 1.930696 2.485962 3.081545 35 H 4.913538 2.739266 2.163948 1.091797 2.153540 36 H 8.161017 5.769726 5.885196 4.952578 5.662054 37 H 8.606933 6.548175 6.812009 6.305733 7.047747 38 H 10.069839 8.328702 8.547203 8.269703 8.869803 39 H 8.610355 7.278923 6.939998 7.076449 7.228375 40 H 6.852198 5.148983 4.634724 4.618816 4.803921 41 H 4.024882 3.829148 2.732846 3.865114 3.816758 42 H 5.526592 6.122711 5.430972 6.168527 6.056250 43 H 5.006314 5.062278 4.689683 5.088593 5.346713 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074395 4.221434 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973184 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869707 6.254540 5.763082 10.292239 6.769296 27 C 4.877805 7.244396 6.563976 10.535789 7.381047 28 C 6.127381 8.531596 7.912612 11.871850 8.758437 29 C 6.575979 8.989105 8.555116 12.914869 9.551436 30 C 5.869775 8.217955 7.963215 12.726335 9.094279 31 C 4.530913 6.860408 6.611951 11.482053 7.765375 32 H 6.779003 7.973393 7.071304 8.866964 7.150488 33 H 5.740631 7.649345 7.230127 11.270903 8.083606 34 H 2.445983 4.195741 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742201 2.723909 4.581781 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783513 4.021950 2.686500 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773477 8.659129 13.614192 9.865133 44 H 3.389478 5.162129 5.012133 9.861828 6.124750 45 H 2.567875 3.954233 3.546387 8.108533 4.479409 46 H 2.769445 4.792789 4.198928 8.597044 5.102469 47 H 2.685322 4.465126 4.391716 9.445815 5.586983 48 H 3.436884 5.699001 5.407386 10.257691 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033767 9.073285 9.029015 7.928280 6.721083 27 C 8.705548 9.613107 9.370696 8.156634 7.073602 28 C 10.085665 10.994647 10.729913 9.494995 8.434890 29 C 10.841082 11.849025 11.710621 10.531149 9.390531 30 C 10.317574 11.424328 11.447894 10.363336 9.135166 31 C 8.963794 10.093220 10.176068 9.142633 7.883919 32 H 7.917711 8.355810 8.079543 7.322148 6.826769 33 H 9.088021 10.045280 10.103835 9.211458 8.163343 34 H 5.109453 5.999497 5.842555 4.729580 3.542754 35 H 6.797254 8.065738 8.394295 7.543096 6.170721 36 H 2.929115 4.246174 5.260307 5.270956 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267688 9.061003 8.686968 7.420029 6.437889 42 H 11.917866 12.915108 12.748393 11.548532 10.429316 43 H 11.041036 12.199880 12.307103 11.269296 10.008651 44 H 7.079152 8.231553 8.542501 7.773713 6.544861 45 H 5.410646 6.504519 6.799900 6.087550 4.905429 46 H 6.455627 7.444947 7.325043 6.171679 4.940280 47 H 6.781540 7.939877 8.095291 7.133389 5.819717 48 H 7.837387 8.942268 8.944803 7.837662 6.554620 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621142 6.441420 7.202620 7.212408 33 H 3.159425 3.675129 4.079824 4.074783 3.605331 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308958 8.319969 9.601898 10.029278 9.214231 37 H 8.332916 9.145076 10.510841 11.152257 10.504625 38 H 10.048667 10.634184 12.017437 12.841752 12.370584 39 H 8.152613 8.197141 9.483163 10.611982 10.585476 40 H 5.907134 6.143110 7.482453 8.487876 8.324955 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319677 3.649369 4.728946 5.435013 5.218842 47 H 4.008405 4.724709 5.634924 5.958564 5.406880 48 H 2.672290 3.194736 3.928176 4.238167 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010021 4.969379 0.000000 35 H 2.826929 7.126645 4.785355 3.487392 0.000000 36 H 7.859421 8.783172 8.577344 5.236166 5.210872 37 H 9.129084 8.378725 9.263224 5.637351 6.806614 38 H 11.024122 9.108230 10.880998 7.021748 8.932115 39 H 9.440406 7.369301 9.486319 5.014762 8.081943 40 H 7.132139 6.466976 7.583454 2.759768 5.632372 41 H 3.363346 5.283850 4.234949 3.181684 4.520639 42 H 3.383818 7.982226 4.839164 6.933178 6.051493 43 H 2.132395 7.998785 4.107302 6.554534 4.561648 44 H 2.797582 5.158134 2.682907 3.643483 2.564175 45 H 4.097904 4.599052 3.786459 2.557944 3.027845 46 H 4.243012 7.410249 6.252576 2.657539 3.060027 47 H 4.430191 8.593116 6.840824 3.887159 2.515055 48 H 3.071199 7.888895 5.748346 3.758126 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.708751 2.456378 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744076 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818507 10.104418 7.357876 5.461446 42 H 11.090579 12.234538 13.913004 11.588433 9.506445 43 H 9.720781 11.144194 13.114224 11.544348 9.240911 44 H 6.057807 7.089658 9.035793 8.288360 6.108151 45 H 4.862720 5.513348 7.320655 6.657536 4.598262 46 H 5.800488 6.886165 8.469136 6.398739 4.061188 47 H 5.352220 6.962544 8.868298 7.552908 5.162287 48 H 6.692207 8.111073 9.929691 8.105311 5.719418 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970750 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490858 6.388986 6.052365 4.763451 4.409806 47 H 4.893709 6.871961 5.985338 4.911935 4.828100 48 H 3.557459 5.133460 4.547530 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714695997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000010 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2216 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2966 2759. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000432 0.000000082 2 9 0.000000324 0.000000912 0.000000524 3 9 -0.000000141 0.000000534 0.000000035 4 8 -0.000000063 0.000000025 -0.000000019 5 7 0.000000543 -0.000000009 0.000000457 6 7 0.000000494 -0.000000449 0.000000286 7 7 0.000000746 -0.000000339 0.000000585 8 7 -0.000000164 0.000000035 -0.000000178 9 7 -0.000000442 -0.000001833 -0.000000890 10 6 0.000000687 -0.000000545 0.000000445 11 6 0.000000697 -0.000000154 0.000000434 12 6 0.000000408 0.000000168 0.000000358 13 6 0.000000025 0.000000258 0.000000110 14 6 -0.000000105 0.000000576 0.000000052 15 6 -0.000000429 0.000000688 -0.000000130 16 6 -0.000000134 0.000000290 -0.000000037 17 6 -0.000000161 0.000000079 -0.000000048 18 6 -0.000000170 -0.000000140 -0.000000172 19 6 -0.000000588 -0.000001442 -0.000000928 20 6 -0.000000235 -0.000000503 -0.000000336 21 6 -0.000000174 -0.000000675 -0.000000297 22 6 -0.000000157 -0.000001026 -0.000000504 23 6 -0.000000304 -0.000001215 -0.000000625 24 6 -0.000000439 -0.000001038 -0.000000549 25 6 -0.000000366 -0.000000680 -0.000000508 26 6 0.000000071 0.000000521 0.000000196 27 6 -0.000000052 0.000000415 0.000000094 28 6 -0.000000028 0.000000616 0.000000137 29 6 0.000000098 0.000000924 0.000000339 30 6 0.000000197 0.000001013 0.000000477 31 6 0.000000184 0.000000826 0.000000400 32 1 0.000000714 -0.000000854 0.000000364 33 1 0.000000734 0.000000226 0.000000664 34 1 -0.000000104 -0.000000096 -0.000000128 35 1 0.000000022 0.000000737 0.000000228 36 1 -0.000000106 0.000000030 -0.000000085 37 1 -0.000000058 -0.000000576 -0.000000220 38 1 -0.000000186 -0.000001163 -0.000000491 39 1 -0.000000554 -0.000001113 -0.000000772 40 1 -0.000000429 -0.000000524 -0.000000517 41 1 -0.000000149 0.000000194 -0.000000067 42 1 0.000000102 0.000001075 0.000000387 43 1 0.000000314 0.000001254 0.000000618 44 1 0.000000467 0.000000374 0.000000495 45 1 0.000000357 -0.000000014 0.000000303 46 1 -0.000000511 0.000000478 -0.000000295 47 1 -0.000000509 0.000000841 -0.000000190 48 1 -0.000000402 0.000000868 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 97 DE= -1.00D-11 DEPred=-3.13D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00262 0.00324 0.00414 0.00554 Eigenvalues --- 0.00872 0.00992 0.01195 0.01539 0.01648 Eigenvalues --- 0.01823 0.01957 0.02031 0.02119 0.02126 Eigenvalues --- 0.02175 0.02192 0.02217 0.02228 0.02233 Eigenvalues --- 0.02238 0.02241 0.02259 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02334 0.02342 0.02458 Eigenvalues --- 0.02515 0.02710 0.03106 0.03297 0.04370 Eigenvalues --- 0.04749 0.04942 0.05185 0.05434 0.05532 Eigenvalues --- 0.05611 0.05972 0.06700 0.06798 0.07082 Eigenvalues --- 0.07297 0.08507 0.08607 0.09541 0.12503 Eigenvalues --- 0.15230 0.15443 0.15761 0.15852 0.15966 Eigenvalues --- 0.15985 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16025 0.16045 0.16235 0.17301 0.17800 Eigenvalues --- 0.18934 0.19344 0.21237 0.22015 0.22037 Eigenvalues --- 0.22654 0.22885 0.23138 0.23381 0.23626 Eigenvalues --- 0.23799 0.24147 0.24411 0.24761 0.25000 Eigenvalues --- 0.25013 0.25249 0.25789 0.26086 0.26810 Eigenvalues --- 0.27851 0.29178 0.29543 0.30248 0.30717 Eigenvalues --- 0.32687 0.33317 0.34030 0.34547 0.34673 Eigenvalues --- 0.34725 0.34859 0.34969 0.35117 0.35497 Eigenvalues --- 0.35534 0.35577 0.35592 0.35602 0.35655 Eigenvalues --- 0.35854 0.35963 0.36049 0.36323 0.36528 Eigenvalues --- 0.38638 0.40398 0.40910 0.42716 0.42961 Eigenvalues --- 0.43359 0.43670 0.45801 0.46062 0.46386 Eigenvalues --- 0.47114 0.47273 0.47625 0.47694 0.48156 Eigenvalues --- 0.48385 0.48679 0.49892 0.51267 0.52343 Eigenvalues --- 0.52654 0.52991 0.54007 0.55632 0.59835 Eigenvalues --- 0.64076 0.67080 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.99840293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31463937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.132262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926607 6.672202 2 9 0 -1.993592 10.817225 2.821814 3 9 0 2.363555 9.382200 -0.058451 4 8 0 1.085030 8.419814 4.465508 5 7 0 1.126371 11.195095 5.090728 6 7 0 2.138323 10.916564 5.943607 7 7 0 2.709318 12.614119 4.570809 8 7 0 -0.491439 7.381724 6.489781 9 7 0 3.767693 4.254607 11.992249 10 6 0 3.059524 11.790713 5.592878 11 6 0 1.488270 12.206415 4.283098 12 6 0 -0.102312 10.427920 5.114141 13 6 0 -0.055360 9.191516 4.177612 14 6 0 -1.350359 8.337795 4.372573 15 6 0 -1.366081 7.115836 3.443473 16 6 0 -1.476984 7.878973 5.802317 17 6 0 -2.193299 7.229910 8.033605 18 6 0 -0.873909 7.013872 7.765437 19 6 0 2.984739 4.723044 11.280273 20 6 0 0.121519 6.431387 8.682714 21 6 0 -0.114365 6.372685 10.060456 22 6 0 0.817988 5.811214 10.914693 23 6 0 2.013828 5.303008 10.398422 24 6 0 2.264726 5.363641 9.025144 25 6 0 1.323210 5.924284 8.178934 26 6 0 0.067493 9.650294 2.727964 27 6 0 1.176740 9.297976 1.963417 28 6 0 1.279862 9.738297 0.655715 29 6 0 0.315435 10.527903 0.056544 30 6 0 -0.796431 10.886751 0.807881 31 6 0 -0.896787 10.445707 2.113900 32 1 0 4.015511 11.841484 6.094951 33 1 0 0.838784 12.609988 3.519864 34 1 0 0.919195 7.979486 5.321648 35 1 0 -2.207802 8.972034 4.139008 36 1 0 -2.743512 7.004441 8.934297 37 1 0 -1.027562 6.783648 10.475247 38 1 0 0.628562 5.771740 11.980933 39 1 0 3.192369 4.969768 8.626532 40 1 0 1.512451 5.966174 7.113598 41 1 0 1.953126 8.682011 2.395805 42 1 0 0.435100 10.851225 -0.970230 43 1 0 -1.586113 11.502894 0.395093 44 1 0 -0.929120 11.081874 4.837991 45 1 0 -0.242612 10.104502 6.144833 46 1 0 -0.482438 6.499393 3.616577 47 1 0 -2.255710 6.510044 3.627329 48 1 0 -1.374932 7.425202 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649276 4.234055 4.798647 0.000000 5 N 5.479478 3.876201 5.597433 2.845135 0.000000 6 N 5.970000 5.179593 6.199169 3.086740 1.352415 7 N 7.663349 5.329651 5.656404 4.499066 2.188530 8 N 2.551466 5.245294 7.418372 2.767773 4.372237 9 N 9.342497 12.663224 13.171302 9.010964 10.137946 10 C 7.248464 5.844695 6.182461 4.066024 2.084225 11 C 6.630718 4.023502 5.252748 3.812378 1.343877 12 C 4.117040 2.997209 5.824924 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994357 5.875195 2.438542 3.848909 15 C 3.698413 3.805326 5.595539 2.958523 5.056295 16 C 1.734963 4.217061 7.166452 2.939981 4.275568 17 C 1.718592 6.330204 9.533029 4.989453 5.950078 18 C 2.540228 6.337081 8.792234 4.087010 5.351431 19 C 8.188026 11.552850 12.274374 7.982232 9.146116 20 C 3.985085 7.619673 9.494314 4.760990 6.050207 21 C 4.700179 8.699619 10.843871 6.077230 7.035145 22 C 6.072750 9.922692 11.642620 6.961903 7.937244 23 C 6.758695 10.191712 11.229796 6.765842 7.979717 24 C 6.291629 9.292801 9.933292 5.614460 7.126102 25 C 4.977394 7.977517 8.994109 4.480394 6.112054 26 C 5.272498 2.370360 3.620481 2.359772 3.015010 27 C 6.427274 3.618835 2.345969 2.653307 3.658097 28 C 7.589748 4.070819 1.345819 4.036196 4.670670 29 C 7.834294 3.614143 2.349607 4.947250 5.142545 30 C 6.921644 2.343918 3.605512 4.796239 4.704787 31 C 5.608276 1.357258 4.059555 3.682649 3.676446 32 H 8.034907 6.918949 6.829450 4.790682 3.126245 33 H 6.814268 3.423979 5.054491 4.302608 2.133599 34 H 4.124310 4.773496 5.744497 0.976917 3.230539 35 H 2.846438 2.277195 6.219662 3.354742 4.118796 36 H 2.454008 7.243077 10.611569 6.052363 6.878270 37 H 4.423938 8.705056 11.367099 6.577009 7.286517 38 H 6.769694 10.780634 12.688277 7.981370 8.782683 39 H 7.115326 9.735589 9.776780 5.801536 7.451507 40 H 4.918998 7.365083 7.989487 3.635302 5.619846 41 H 6.570228 4.507461 2.584973 2.259648 3.776470 42 H 8.865948 4.503254 2.590041 5.990110 6.109936 43 H 7.357139 2.554438 4.505876 5.762696 5.431510 44 H 4.185132 2.295237 6.140500 3.358885 2.074064 45 H 3.535561 3.823135 6.767167 2.724141 2.043195 46 H 4.195047 4.643156 5.469559 2.620239 5.177934 47 H 3.434920 4.389688 6.570530 3.938313 5.960680 48 H 4.593050 3.474044 4.882172 3.364400 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439487 6.426916 0.000000 9 N 9.144539 11.228507 7.628645 0.000000 10 C 1.317482 1.358406 5.731750 9.911930 0.000000 11 C 2.200812 1.319075 5.662715 11.307433 2.087384 12 C 2.438695 3.602768 3.364984 10.019736 3.476148 13 C 3.302540 4.417268 2.968440 10.002868 4.296662 14 C 4.614011 5.899764 2.476769 10.046211 5.732264 15 C 5.742564 6.936200 3.180517 10.374191 6.786781 16 C 4.724126 6.439203 1.300447 8.885828 5.993787 17 C 6.059906 8.063270 2.302774 7.749627 7.372261 18 C 5.255817 7.376173 1.381628 6.857401 6.558210 19 C 8.219252 10.361555 6.488544 1.157307 9.072155 20 C 5.629122 7.863246 2.467350 5.383863 6.848455 21 C 6.532219 8.778662 3.729620 4.825812 7.706351 22 C 7.247039 9.492181 4.874520 3.504984 8.312677 23 C 7.167488 9.375346 5.086738 2.591423 8.141072 24 C 6.351913 8.521044 4.254077 3.506078 7.329353 25 C 5.530276 7.726172 2.875816 4.827494 6.642097 26 C 4.028912 4.377165 4.428327 11.341601 4.662764 27 C 4.402997 4.488217 5.190647 11.520681 4.788695 28 C 5.485168 5.063759 6.536610 12.836556 5.635174 29 C 6.175069 5.519199 7.206665 13.918814 6.306798 30 C 5.915179 5.425284 6.682980 13.780663 6.211419 31 C 4.909201 4.872618 5.357298 12.556627 5.437346 32 H 2.098146 2.150840 6.352791 9.612505 1.081002 33 H 3.229708 2.145554 6.158299 12.254477 3.146472 34 H 3.240298 5.024750 1.926588 8.153870 4.379500 35 H 5.091814 6.134273 3.316794 10.937735 6.148448 36 H 6.934064 8.957783 3.345121 7.701197 8.230960 37 H 6.902143 9.100607 4.065595 5.629548 8.100154 38 H 8.074521 10.298428 5.830883 3.486540 9.107407 39 H 6.608592 8.667083 4.894250 3.488625 7.466324 40 H 5.125129 7.217578 2.531503 5.640639 6.215406 41 H 4.196954 4.556747 4.942397 10.723167 4.594499 42 H 7.120841 6.243635 8.279352 14.921375 7.130542 43 H 6.708294 6.092795 7.438251 14.686557 6.977231 44 H 3.264800 3.956942 4.075670 10.947833 4.120872 45 H 2.523646 4.182059 2.755799 9.192177 3.748608 46 H 5.638692 6.963313 3.005643 9.656841 6.667032 47 H 6.640036 7.924732 3.473630 10.551790 7.746002 48 H 6.091850 6.952063 4.187231 11.338744 6.995384 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388737 1.551769 0.000000 14 C 4.799171 2.544831 1.563289 0.000000 15 C 5.896294 3.918946 2.562303 1.535141 0.000000 16 C 5.461457 2.976649 2.526549 1.506890 2.481697 17 C 7.237808 4.808614 4.825699 3.916773 4.665470 18 C 6.683493 4.390952 4.276055 3.673051 4.351092 19 C 10.353778 8.949675 8.925090 8.920528 9.277420 20 C 7.387529 5.362564 5.286354 4.937422 5.489178 21 C 8.365328 6.396179 6.523584 6.143399 6.775214 22 C 9.237203 7.470430 7.587980 7.340618 7.892485 23 C 9.237447 7.659399 7.622369 7.539134 7.942383 24 C 8.361426 6.822444 6.598029 6.600064 6.885346 25 C 7.393913 5.630968 5.346572 5.240361 5.574645 26 C 3.312220 2.515427 1.525467 2.537262 2.998427 27 C 3.733228 3.583268 2.536151 3.621079 3.663091 28 C 4.392374 4.718426 3.805988 4.763875 4.652946 29 C 4.696456 5.075804 4.348174 5.118550 5.093229 30 C 4.363313 4.385909 3.844229 4.417131 4.635800 31 C 3.673420 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462804 5.222117 6.635886 7.636990 33 H 1.080384 2.861608 3.594173 4.875561 5.920555 34 H 4.389688 2.661083 1.930697 2.485961 3.081545 35 H 4.913546 2.739265 2.163948 1.091797 2.153540 36 H 8.161015 5.769726 5.885195 4.952579 5.662056 37 H 8.606888 6.548150 6.811990 6.305728 7.047751 38 H 10.069797 8.328687 8.547189 8.269698 8.869803 39 H 8.610368 7.278959 6.940014 7.076450 7.228359 40 H 6.852220 5.149026 4.634747 4.618819 4.803904 41 H 4.024847 3.829148 2.732846 3.865115 3.816759 42 H 5.526587 6.122709 5.430972 6.168528 6.056249 43 H 5.006331 5.062277 4.689683 5.088593 5.346710 44 H 2.723283 1.089737 2.184722 2.814965 4.226709 45 H 3.298492 1.089316 2.176825 2.736652 4.182302 46 H 6.074375 4.221435 2.782926 2.168994 1.091234 47 H 6.848070 4.711420 3.512071 2.171571 1.091891 48 H 5.883460 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717773 3.027363 2.501027 3.716681 1.399021 22 C 5.973183 4.402410 3.771831 2.452055 2.418969 23 C 6.320249 5.196656 4.265992 1.434116 2.792441 24 C 5.542013 4.933568 3.763130 2.452425 2.418817 25 C 4.160554 3.753881 2.487069 3.717790 1.398217 26 C 3.869707 6.254540 5.763080 10.292235 6.769293 27 C 4.877804 7.244394 6.563972 10.535780 7.381042 28 C 6.127381 8.531595 7.912608 11.871841 8.758432 29 C 6.575979 8.989105 8.555115 12.914862 9.551432 30 C 5.869776 8.217957 7.963214 12.726332 9.094278 31 C 4.530913 6.860409 6.611951 11.482052 7.765374 32 H 6.778985 7.973351 7.071265 8.866919 7.150444 33 H 5.740633 7.649355 7.230126 11.270890 8.083601 34 H 2.445981 4.195736 3.181153 7.097612 3.785454 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597062 2.932590 37 H 4.820580 2.742209 2.723909 4.581781 2.158159 38 H 6.859231 5.066612 4.644428 2.672500 3.401540 39 H 6.184054 5.870709 4.631896 2.673261 3.401412 40 H 3.783515 4.021943 2.686499 4.590662 2.147846 41 H 4.900495 7.147464 6.293470 9.781177 6.924256 42 H 7.639224 10.054425 9.630715 13.933057 10.621329 43 H 6.510206 8.773479 8.659130 13.614191 9.865133 44 H 3.389492 5.162144 5.012149 9.861846 6.124767 45 H 2.567873 3.954229 3.546391 8.108553 4.479421 46 H 2.769445 4.792790 4.198926 8.597033 5.102464 47 H 2.685321 4.465128 4.391714 9.445805 5.586978 48 H 3.436884 5.699002 5.407384 10.257683 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033756 9.073274 9.029011 7.928285 6.721090 27 C 8.705534 9.613093 9.370688 8.156635 7.073605 28 C 10.085651 10.994632 10.729904 9.494994 8.434891 29 C 10.841071 11.849013 11.710615 10.531150 9.390534 30 C 10.317565 11.424319 11.447892 10.363341 9.135172 31 C 8.963785 10.093213 10.176067 9.142640 7.883926 32 H 7.917631 8.355730 8.079497 7.322140 6.826765 33 H 9.088002 10.045260 10.103823 9.211458 8.163347 34 H 5.109438 5.999483 5.842550 4.729586 3.542762 35 H 6.797252 8.065736 8.394294 7.543098 6.170723 36 H 2.929122 4.246179 5.260306 5.270950 4.274990 37 H 1.083915 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867946 39 H 3.867662 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267671 9.060986 8.686958 7.420028 6.437890 42 H 11.917855 12.915096 12.748386 11.548533 10.429318 43 H 11.041029 12.199873 12.307102 11.269302 10.008658 44 H 7.079155 8.231558 8.542519 7.773744 6.544893 45 H 5.410639 6.504519 6.799919 6.087586 4.905465 46 H 6.455626 7.444944 7.325033 6.171664 4.940265 47 H 6.781544 7.939877 8.095282 7.133371 5.819698 48 H 7.837386 8.942265 8.944796 7.837651 6.554610 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632473 5.621177 6.441464 7.202667 7.212448 33 H 3.159395 3.675074 4.079768 4.074746 3.605319 34 H 3.200655 3.616968 4.999443 5.880500 5.636458 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308957 8.319967 9.601897 10.029279 9.214233 37 H 8.332898 9.145056 10.510821 11.152240 10.504610 38 H 10.048652 10.634165 12.017418 12.841736 12.370571 39 H 8.152624 8.197149 9.483168 10.611989 10.585486 40 H 5.907151 6.143124 7.482464 8.487887 8.324968 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737676 3.984986 4.916933 4.971723 4.037012 45 H 3.460847 4.488796 5.708104 6.128453 5.422332 46 H 3.319674 3.649366 4.728943 5.435009 5.218838 47 H 4.008404 4.724710 5.634925 5.958564 5.406880 48 H 2.672289 3.194737 3.928178 4.238167 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475155 0.000000 33 H 3.110153 4.160921 0.000000 34 H 4.435052 5.010010 4.969350 0.000000 35 H 2.826930 7.126646 4.785366 3.487391 0.000000 36 H 7.859423 8.783124 8.577359 5.236160 5.210874 37 H 9.129069 8.378621 9.263198 5.637328 6.806609 38 H 11.024110 9.108128 10.880970 7.021729 8.932112 39 H 9.440418 7.369325 9.486326 5.014776 8.081946 40 H 7.132155 6.467010 7.583470 2.759794 5.632376 41 H 3.363347 5.283879 4.234887 3.181684 4.520641 42 H 3.383818 7.982276 4.839127 6.933178 6.051496 43 H 2.132396 7.998825 4.107307 6.554534 4.561650 44 H 2.797575 5.158133 2.682923 3.643488 2.564182 45 H 4.097900 4.599044 3.786468 2.557953 3.027835 46 H 4.243008 7.410251 6.252547 2.657540 3.060027 47 H 4.430190 8.593115 6.840815 3.887158 2.515056 48 H 3.071196 7.888909 5.748326 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316843 0.000000 38 H 4.708760 2.456379 0.000000 39 H 6.282459 4.951336 4.297472 0.000000 40 H 4.744066 4.291924 4.950758 2.470611 0.000000 41 H 8.223414 8.818485 10.104396 7.357883 5.461459 42 H 11.090581 12.234521 13.912987 11.588439 9.506455 43 H 9.720785 11.144181 13.114214 11.544359 9.240924 44 H 6.057822 7.089647 9.035791 8.288399 6.108195 45 H 4.862715 5.513321 7.320645 6.657584 4.598317 46 H 5.800489 6.886169 8.469135 6.398719 4.061166 47 H 5.352223 6.962556 8.868304 7.552883 5.162258 48 H 6.692209 8.111075 9.929690 8.105297 5.719404 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475596 5.970739 4.510902 0.000000 45 H 4.571647 7.186168 6.067948 1.770419 0.000000 46 H 3.490856 6.388983 6.052361 4.763455 4.409808 47 H 4.893710 6.871962 5.985337 4.911942 4.828096 48 H 3.557463 5.133460 4.547527 4.419071 4.744120 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718556207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 0.000007 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3416 1980. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000490 0.000000139 2 9 0.000000306 0.000000934 0.000000507 3 9 -0.000000120 0.000000502 0.000000010 4 8 -0.000000089 0.000000043 -0.000000140 5 7 0.000000629 -0.000000142 0.000000310 6 7 0.000000530 -0.000000553 0.000000345 7 7 0.000000725 -0.000000309 0.000000499 8 7 -0.000000207 0.000000001 -0.000000186 9 7 -0.000000474 -0.000001814 -0.000000895 10 6 0.000000620 -0.000000585 0.000000330 11 6 0.000000635 0.000000107 0.000000702 12 6 0.000000382 0.000000168 0.000000338 13 6 0.000000048 0.000000186 0.000000169 14 6 -0.000000106 0.000000540 0.000000039 15 6 -0.000000429 0.000000692 -0.000000145 16 6 0.000000029 0.000000290 0.000000031 17 6 -0.000000087 0.000000088 -0.000000115 18 6 -0.000000182 -0.000000177 -0.000000128 19 6 -0.000000465 -0.000001510 -0.000000834 20 6 -0.000000249 -0.000000490 -0.000000371 21 6 -0.000000192 -0.000000716 -0.000000341 22 6 -0.000000300 -0.000001044 -0.000000480 23 6 -0.000000302 -0.000001214 -0.000000627 24 6 -0.000000393 -0.000000978 -0.000000627 25 6 -0.000000378 -0.000000606 -0.000000523 26 6 0.000000090 0.000000540 0.000000215 27 6 -0.000000022 0.000000424 0.000000065 28 6 -0.000000066 0.000000651 0.000000173 29 6 0.000000088 0.000000909 0.000000351 30 6 0.000000218 0.000001026 0.000000469 31 6 0.000000199 0.000000842 0.000000362 32 1 0.000000720 -0.000000883 0.000000339 33 1 0.000000725 0.000000224 0.000000718 34 1 -0.000000154 -0.000000105 -0.000000119 35 1 0.000000042 0.000000746 0.000000241 36 1 -0.000000122 0.000000054 -0.000000081 37 1 -0.000000071 -0.000000618 -0.000000219 38 1 -0.000000201 -0.000001195 -0.000000486 39 1 -0.000000529 -0.000001081 -0.000000771 40 1 -0.000000406 -0.000000493 -0.000000486 41 1 -0.000000146 0.000000175 -0.000000065 42 1 0.000000101 0.000001067 0.000000388 43 1 0.000000319 0.000001249 0.000000623 44 1 0.000000482 0.000000350 0.000000515 45 1 0.000000341 0.000000033 0.000000331 46 1 -0.000000500 0.000000472 -0.000000288 47 1 -0.000000508 0.000000841 -0.000000194 48 1 -0.000000404 0.000000869 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 98 DE= 3.18D-12 DEPred=-1.13D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00291 0.00374 0.00416 0.00577 Eigenvalues --- 0.00872 0.00992 0.01197 0.01551 0.01649 Eigenvalues --- 0.01823 0.01958 0.02039 0.02118 0.02127 Eigenvalues --- 0.02175 0.02192 0.02215 0.02228 0.02233 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02334 0.02347 0.02457 Eigenvalues --- 0.02517 0.02700 0.03106 0.03299 0.04371 Eigenvalues --- 0.04768 0.04987 0.05186 0.05441 0.05535 Eigenvalues --- 0.05611 0.05975 0.06706 0.06810 0.07303 Eigenvalues --- 0.07456 0.08512 0.08624 0.09568 0.12518 Eigenvalues --- 0.15325 0.15503 0.15743 0.15843 0.15960 Eigenvalues --- 0.15987 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16023 0.16045 0.16238 0.17345 0.17803 Eigenvalues --- 0.18899 0.19368 0.21310 0.22025 0.22087 Eigenvalues --- 0.22640 0.22930 0.23131 0.23332 0.23599 Eigenvalues --- 0.23774 0.24151 0.24393 0.24756 0.25001 Eigenvalues --- 0.25012 0.25242 0.25792 0.26110 0.26836 Eigenvalues --- 0.27917 0.29211 0.29555 0.30258 0.30744 Eigenvalues --- 0.32758 0.33313 0.34069 0.34555 0.34682 Eigenvalues --- 0.34727 0.34882 0.34970 0.35129 0.35496 Eigenvalues --- 0.35534 0.35578 0.35593 0.35601 0.35655 Eigenvalues --- 0.35862 0.35967 0.36050 0.36341 0.36525 Eigenvalues --- 0.38697 0.40388 0.40951 0.42734 0.43018 Eigenvalues --- 0.43394 0.43718 0.45813 0.46084 0.46394 Eigenvalues --- 0.47139 0.47277 0.47621 0.47734 0.48150 Eigenvalues --- 0.48386 0.48683 0.49934 0.51336 0.52342 Eigenvalues --- 0.52625 0.52995 0.54017 0.55625 0.59858 Eigenvalues --- 0.64128 0.67123 1.30577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.10969501D-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= 2.46233742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.068639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926590 6.672195 2 9 0 -1.993574 10.817247 2.821833 3 9 0 2.363536 9.382179 -0.058465 4 8 0 1.085029 8.419789 4.465496 5 7 0 1.126395 11.195084 5.090715 6 7 0 2.138380 10.916529 5.943547 7 7 0 2.709314 12.614135 4.570785 8 7 0 -0.491441 7.381727 6.489786 9 7 0 3.767689 4.254639 11.992276 10 6 0 3.059563 11.790695 5.592812 11 6 0 1.488257 12.206435 4.283107 12 6 0 -0.102286 10.427906 5.114148 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366102 7.115845 3.443472 16 6 0 -1.476986 7.878973 5.802319 17 6 0 -2.193309 7.229890 8.033599 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984735 4.723069 11.280295 20 6 0 0.121513 6.431385 8.682720 21 6 0 -0.114407 6.372620 10.060453 22 6 0 0.817946 5.811157 10.914695 23 6 0 2.013823 5.303023 10.398439 24 6 0 2.264756 5.363719 9.025170 25 6 0 1.323240 5.924353 8.178954 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176734 9.297962 1.963410 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315431 10.527907 0.056548 30 6 0 -0.796426 10.886766 0.807893 31 6 0 -0.896778 10.445718 2.113911 32 1 0 4.015569 11.841454 6.094850 33 1 0 0.838739 12.610030 3.519912 34 1 0 0.919197 7.979468 5.321640 35 1 0 -2.207798 8.972050 4.139019 36 1 0 -2.743526 7.004415 8.934287 37 1 0 -1.027634 6.783526 10.475235 38 1 0 0.628492 5.771633 11.980928 39 1 0 3.192428 4.969902 8.626568 40 1 0 1.512509 5.966290 7.113626 41 1 0 1.953115 8.681987 2.395791 42 1 0 0.435093 10.851229 -0.970227 43 1 0 -1.586103 11.502920 0.395113 44 1 0 -0.929099 11.081862 4.838017 45 1 0 -0.242569 10.104483 6.144841 46 1 0 -0.482465 6.499392 3.616568 47 1 0 -2.255737 6.510063 3.627330 48 1 0 -1.374955 7.425216 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479507 3.876183 5.597428 2.845149 0.000000 6 N 5.970053 5.179575 6.199119 3.086729 1.352415 7 N 7.663377 5.329615 5.656418 4.499103 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372240 9 N 9.342498 12.663214 13.171321 9.010969 10.137936 10 C 7.248511 5.844666 6.182422 4.066035 2.084225 11 C 6.630733 4.023470 5.252789 3.812420 1.343877 12 C 4.117060 2.997210 5.824926 2.421364 1.448713 13 C 4.044889 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438540 3.848911 15 C 3.698397 3.805329 5.595536 2.958521 5.056297 16 C 1.734963 4.217062 7.166452 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950106 18 C 2.540229 6.337080 8.792239 4.087017 5.351447 19 C 8.188028 11.552841 12.274391 7.982237 9.146109 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699632 10.843899 6.077260 7.035200 22 C 6.072747 9.922700 11.642649 6.961929 7.937288 23 C 6.758696 10.191705 11.229811 6.765848 7.979714 24 C 6.291634 9.292778 9.933288 5.614441 7.126052 25 C 4.977399 7.977494 8.994101 4.480370 6.112002 26 C 5.272503 2.370360 3.620481 2.359771 3.015001 27 C 6.427276 3.618835 2.345969 2.653306 3.658092 28 C 7.589748 4.070819 1.345819 4.036195 4.670662 29 C 7.834294 3.614143 2.349607 4.947249 5.142532 30 C 6.921646 2.343918 3.605512 4.796239 4.704770 31 C 5.608281 1.357258 4.059555 3.682649 3.676431 32 H 8.034964 6.918919 6.829388 4.790684 3.126245 33 H 6.814263 3.423943 5.054583 4.302663 2.133598 34 H 4.124319 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243080 10.611571 6.052372 6.878302 37 H 4.423932 8.705085 11.367140 6.577056 7.286614 38 H 6.769690 10.780652 12.688317 7.981407 8.782753 39 H 7.115332 9.735554 9.776761 5.801497 7.451418 40 H 4.919007 7.365045 7.989458 3.635242 5.619745 41 H 6.570230 4.507461 2.584973 2.259646 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109922 43 H 7.357141 2.554438 4.505876 5.762696 5.431491 44 H 4.185135 2.295240 6.140513 3.358886 2.074062 45 H 3.535597 3.823145 6.767165 2.724135 2.043197 46 H 4.195032 4.643159 5.469557 2.620237 5.177940 47 H 3.434895 4.389691 6.570526 3.938311 5.960682 48 H 4.593036 3.474047 4.882168 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144537 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911949 0.000000 11 C 2.200812 1.319075 5.662724 11.307438 2.087384 12 C 2.438696 3.602767 3.364971 10.019709 3.476148 13 C 3.302528 4.417279 2.968438 10.002864 4.296659 14 C 4.614012 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936212 3.180528 10.374216 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993808 17 C 6.059963 8.063305 2.302774 7.749628 7.372317 18 C 5.255854 7.376203 1.381629 6.857402 6.558252 19 C 8.219255 10.361578 6.488547 1.157307 9.072178 20 C 5.629151 7.863276 2.467351 5.383864 6.848494 21 C 6.532310 8.778745 3.729626 4.825811 7.706454 22 C 7.247115 9.492258 4.874525 3.504984 8.312770 23 C 7.167498 9.375372 5.086740 2.591423 8.141100 24 C 6.351856 8.521015 4.254074 3.506078 7.329312 25 C 5.530219 7.726142 2.875812 4.827494 6.642057 26 C 4.028880 4.377162 4.428328 11.341602 4.662739 27 C 4.402955 4.488230 5.190650 11.520690 4.788666 28 C 5.485121 5.063762 6.536613 12.836568 5.635134 29 C 6.175025 5.519182 7.206667 13.918822 6.306752 30 C 5.915142 5.425253 6.682980 13.780663 6.211376 31 C 4.909171 4.872593 5.357297 12.556625 5.437311 32 H 2.098146 2.150840 6.352817 9.612536 1.081002 33 H 3.229708 2.145554 6.158302 12.254480 3.146472 34 H 3.240294 5.024782 1.926592 8.153873 4.379515 35 H 5.091815 6.134264 3.316793 10.937735 6.148444 36 H 6.934131 8.957821 3.345121 7.701200 8.231025 37 H 6.902287 9.100731 4.065606 5.629547 8.100307 38 H 8.074632 10.298536 5.830890 3.486540 9.107537 39 H 6.608479 8.667010 4.894244 3.488627 7.466227 40 H 5.125004 7.217494 2.531492 5.640639 6.215299 41 H 4.196913 4.556778 4.942401 10.723181 4.594480 42 H 7.120795 6.243615 8.279354 14.921384 7.130492 43 H 6.708260 6.092754 7.438250 14.686554 6.977185 44 H 3.264806 3.956933 4.075645 10.947795 4.120872 45 H 2.523659 4.182058 2.755780 9.192135 3.748616 46 H 5.638684 6.963337 3.005658 9.656874 6.667038 47 H 6.640035 7.924742 3.473643 10.551820 7.746006 48 H 6.091833 6.952068 4.187240 11.338771 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526550 1.506891 2.481697 17 C 7.237825 4.808625 4.825705 3.916773 4.665463 18 C 6.683508 4.390949 4.276057 3.673053 4.351097 19 C 10.353784 8.949650 8.925087 8.920533 9.277444 20 C 7.387542 5.362552 5.286355 4.937424 5.489190 21 C 8.365384 6.396204 6.523605 6.143407 6.775217 22 C 9.237253 7.470444 7.587997 7.340625 7.892493 23 C 9.237456 7.659378 7.622367 7.539139 7.942404 24 C 8.361392 6.822387 6.598006 6.600064 6.885378 25 C 7.393876 5.630910 5.346546 5.240360 5.574675 26 C 3.312234 2.515428 1.525467 2.537262 2.998428 27 C 3.733263 3.583269 2.536151 3.621078 3.663090 28 C 4.392403 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093228 30 C 4.363303 4.385911 3.844229 4.417130 4.635800 31 C 3.673408 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861605 3.594200 4.875567 5.920577 34 H 4.389718 2.661077 1.930696 2.485963 3.081550 35 H 4.913535 2.739265 2.163947 1.091797 2.153540 36 H 8.161034 5.769740 5.885201 4.952577 5.662046 37 H 8.606979 6.548208 6.812030 6.305740 7.047744 38 H 10.069871 8.328719 8.547216 8.269708 8.869806 39 H 8.610300 7.278877 6.939974 7.076447 7.228399 40 H 6.852141 5.148931 4.634694 4.618813 4.803947 41 H 4.024896 3.829149 2.732845 3.865113 3.816757 42 H 5.526595 6.122712 5.430973 6.168527 6.056247 43 H 5.006308 5.062279 4.689683 5.088593 5.346711 44 H 2.723270 1.089737 2.184722 2.814955 4.226703 45 H 3.298486 1.089316 2.176825 2.736657 4.182306 46 H 6.074402 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860412 6.611952 11.482050 7.765374 32 H 6.779011 7.973421 7.071318 8.866954 7.150496 33 H 5.740633 7.649353 7.230128 11.270892 8.083604 34 H 2.445985 4.195745 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621334 43 H 6.510206 8.773480 8.659130 13.614189 9.865133 44 H 3.389478 5.162137 5.012130 9.861810 6.124741 45 H 2.567879 3.954248 3.546387 8.108514 4.479401 46 H 2.769445 4.792784 4.198933 8.597064 5.102480 47 H 2.685321 4.465115 4.391718 9.445833 5.586991 48 H 3.436884 5.698995 5.407389 10.257707 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029013 7.928268 6.721070 27 C 8.705560 9.613117 9.370697 8.156623 7.073591 28 C 10.085677 10.994657 10.729914 9.494986 8.434879 29 C 10.841093 11.849034 11.710621 10.531139 9.390520 30 C 10.317583 11.424335 11.447892 10.363325 9.135155 31 C 8.963803 10.093227 10.176066 9.142621 7.883906 32 H 7.917756 8.355847 8.079538 7.322102 6.826728 33 H 9.088039 10.045293 10.103826 9.211429 8.163314 34 H 5.109466 5.999507 5.842555 4.729567 3.542738 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929109 4.246170 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437877 42 H 11.917877 12.915118 12.748393 11.548523 10.429306 43 H 11.041045 12.199886 12.307100 11.269285 10.008640 44 H 7.079161 8.231556 8.542485 7.773681 6.544829 45 H 5.410660 6.504525 6.799883 6.087513 4.905391 46 H 6.455632 7.444957 7.325061 6.171705 4.940304 47 H 6.781537 7.939879 8.095307 7.133417 5.819743 48 H 7.837390 8.942275 8.944817 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621133 6.441406 7.202606 7.212395 33 H 3.159438 3.675151 4.079846 4.074799 3.605337 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308962 8.319971 9.601899 10.029280 9.214235 37 H 8.332937 9.145096 10.510861 11.152276 10.504644 38 H 10.048681 10.634200 12.017453 12.841767 12.370597 39 H 8.152592 8.197121 9.483145 10.611964 10.585457 40 H 5.907109 6.143086 7.482431 8.487856 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728942 5.435008 5.218839 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672290 3.194736 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010021 4.969387 0.000000 35 H 2.826930 7.126644 4.785351 3.487392 0.000000 36 H 7.859426 8.783206 8.577354 5.236170 5.210872 37 H 9.129103 8.378801 9.263262 5.637372 6.806619 38 H 11.024134 9.108289 10.881023 7.021763 8.932118 39 H 9.440386 7.369219 9.486272 5.014740 8.081938 40 H 7.132117 6.466898 7.583405 2.759732 5.632367 41 H 3.363346 5.283843 4.234974 3.181684 4.520639 42 H 3.383818 7.982209 4.839179 6.933178 6.051494 43 H 2.132395 7.998771 4.107301 6.554534 4.561649 44 H 2.797584 5.158134 2.682900 3.643478 2.564172 45 H 4.097906 4.599055 3.786456 2.557938 3.027846 46 H 4.243009 7.410251 6.252586 2.657547 3.060027 47 H 4.430191 8.593117 6.840828 3.887164 2.515055 48 H 3.071198 7.888893 5.748353 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818528 10.104436 7.357857 5.461420 42 H 11.090581 12.234557 13.913019 11.588416 9.506426 43 H 9.720785 11.144211 13.114236 11.544329 9.240892 44 H 6.057817 7.089685 9.035806 8.288315 6.108103 45 H 4.862738 5.513383 7.320672 6.657484 4.598205 46 H 5.800481 6.886164 8.469142 6.398772 4.061223 47 H 5.352206 6.962530 8.868294 7.552945 5.162328 48 H 6.692199 8.111072 9.929696 8.105335 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763450 4.409807 47 H 4.893708 6.871959 5.985337 4.911932 4.828102 48 H 3.557460 5.133458 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713412943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000018 -0.000017 0.000023 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2440 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3098 1622. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000470 0.000000080 2 9 0.000000340 0.000000912 0.000000540 3 9 -0.000000146 0.000000531 0.000000025 4 8 -0.000000059 -0.000000033 -0.000000004 5 7 0.000000346 -0.000000108 0.000000451 6 7 0.000000564 -0.000000378 0.000000314 7 7 0.000000881 -0.000000349 0.000000670 8 7 -0.000000177 -0.000000024 -0.000000101 9 7 -0.000000480 -0.000001818 -0.000000920 10 6 0.000000727 -0.000000560 0.000000344 11 6 0.000000723 -0.000000078 0.000000498 12 6 0.000000301 0.000000068 0.000000339 13 6 0.000000075 0.000000436 0.000000099 14 6 -0.000000109 0.000000474 0.000000079 15 6 -0.000000371 0.000000709 -0.000000134 16 6 -0.000000125 0.000000327 -0.000000005 17 6 -0.000000110 0.000000073 -0.000000063 18 6 -0.000000166 -0.000000124 -0.000000235 19 6 -0.000000473 -0.000001503 -0.000000837 20 6 -0.000000236 -0.000000514 -0.000000352 21 6 -0.000000146 -0.000000690 -0.000000342 22 6 -0.000000151 -0.000001056 -0.000000510 23 6 -0.000000417 -0.000001160 -0.000000633 24 6 -0.000000471 -0.000000988 -0.000000628 25 6 -0.000000360 -0.000000692 -0.000000468 26 6 0.000000042 0.000000512 0.000000213 27 6 -0.000000034 0.000000424 0.000000070 28 6 -0.000000057 0.000000623 0.000000168 29 6 0.000000106 0.000000928 0.000000337 30 6 0.000000236 0.000001013 0.000000441 31 6 0.000000171 0.000000800 0.000000444 32 1 0.000000684 -0.000000843 0.000000341 33 1 0.000000687 0.000000243 0.000000622 34 1 -0.000000093 -0.000000103 -0.000000124 35 1 -0.000000008 0.000000745 0.000000210 36 1 -0.000000104 0.000000022 -0.000000073 37 1 -0.000000076 -0.000000554 -0.000000210 38 1 -0.000000179 -0.000001156 -0.000000501 39 1 -0.000000549 -0.000001132 -0.000000773 40 1 -0.000000433 -0.000000526 -0.000000515 41 1 -0.000000149 0.000000204 -0.000000074 42 1 0.000000094 0.000001074 0.000000395 43 1 0.000000304 0.000001253 0.000000613 44 1 0.000000495 0.000000378 0.000000498 45 1 0.000000383 -0.000000016 0.000000289 46 1 -0.000000534 0.000000483 -0.000000302 47 1 -0.000000523 0.000000836 -0.000000189 48 1 -0.000000397 0.000000868 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 99 DE= -1.50D-11 DEPred=-5.07D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00281 0.00335 0.00413 0.00559 Eigenvalues --- 0.00873 0.00994 0.01211 0.01548 0.01649 Eigenvalues --- 0.01823 0.01958 0.02038 0.02116 0.02126 Eigenvalues --- 0.02175 0.02192 0.02215 0.02228 0.02233 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02334 0.02346 0.02459 Eigenvalues --- 0.02516 0.02707 0.03106 0.03299 0.04377 Eigenvalues --- 0.04753 0.04956 0.05185 0.05435 0.05530 Eigenvalues --- 0.05611 0.05975 0.06705 0.06804 0.07271 Eigenvalues --- 0.07302 0.08510 0.08611 0.09547 0.12496 Eigenvalues --- 0.15233 0.15487 0.15751 0.15837 0.15961 Eigenvalues --- 0.15987 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16024 0.16045 0.16227 0.17311 0.17784 Eigenvalues --- 0.18929 0.19356 0.21284 0.22023 0.22087 Eigenvalues --- 0.22692 0.22927 0.23157 0.23309 0.23635 Eigenvalues --- 0.23760 0.24149 0.24378 0.24756 0.25000 Eigenvalues --- 0.25010 0.25246 0.25791 0.26107 0.26843 Eigenvalues --- 0.27887 0.29151 0.29547 0.30250 0.30715 Eigenvalues --- 0.32708 0.33297 0.34036 0.34549 0.34675 Eigenvalues --- 0.34725 0.34873 0.34972 0.35118 0.35493 Eigenvalues --- 0.35534 0.35578 0.35593 0.35602 0.35657 Eigenvalues --- 0.35855 0.35961 0.36052 0.36325 0.36547 Eigenvalues --- 0.38657 0.40444 0.40962 0.42727 0.43033 Eigenvalues --- 0.43391 0.43693 0.45814 0.46074 0.46379 Eigenvalues --- 0.47129 0.47273 0.47594 0.47701 0.48150 Eigenvalues --- 0.48400 0.48678 0.49911 0.51324 0.52339 Eigenvalues --- 0.52623 0.52990 0.54015 0.55624 0.59852 Eigenvalues --- 0.64118 0.67096 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.33170414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46153229D-03 Quartic linear search produced a step of -0.46257. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 -0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 -0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 -0.00000 0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00001 0.00000 0.00001 1.26337 D6 -0.84483 -0.00000 0.00001 0.00000 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00001 0.00000 0.00001 -2.94321 D8 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11736 -0.00000 -0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56402 -0.00000 -0.00001 -0.00000 -0.00002 -1.56404 D15 2.57671 -0.00000 -0.00002 -0.00000 -0.00002 2.57669 D16 0.53668 -0.00000 -0.00002 -0.00000 -0.00002 0.53666 D17 1.54649 -0.00000 -0.00002 -0.00000 -0.00002 1.54647 D18 -0.59596 -0.00000 -0.00002 -0.00000 -0.00002 -0.59598 D19 -2.63599 -0.00000 -0.00002 -0.00000 -0.00002 -2.63601 D20 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 -0.00000 0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000021 0.000004 NO Predicted change in Energy=-5.329216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926596 6.672197 2 9 0 -1.993583 10.817238 2.821826 3 9 0 2.363540 9.382189 -0.058463 4 8 0 1.085030 8.419802 4.465500 5 7 0 1.126385 11.195088 5.090723 6 7 0 2.138353 10.916543 5.943578 7 7 0 2.709321 12.614121 4.570798 8 7 0 -0.491439 7.381726 6.489783 9 7 0 3.767690 4.254628 11.992267 10 6 0 3.059547 11.790698 5.592846 11 6 0 1.488268 12.206422 4.283103 12 6 0 -0.102298 10.427913 5.114145 13 6 0 -0.055356 9.191512 4.177611 14 6 0 -1.350359 8.337797 4.372574 15 6 0 -1.366090 7.115841 3.443472 16 6 0 -1.476984 7.878973 5.802317 17 6 0 -2.193305 7.229896 8.033600 18 6 0 -0.873912 7.013867 7.765437 19 6 0 2.984736 4.723061 11.280287 20 6 0 0.121516 6.431386 8.682717 21 6 0 -0.114390 6.372649 10.060454 22 6 0 0.817964 5.811184 10.914694 23 6 0 2.013825 5.303019 10.398433 24 6 0 2.264743 5.363687 9.025160 25 6 0 1.323228 5.924324 8.178946 26 6 0 0.067493 9.650294 2.727964 27 6 0 1.176735 9.297969 1.963411 28 6 0 1.279853 9.738293 0.655709 29 6 0 0.315429 10.527907 0.056545 30 6 0 -0.796431 10.886761 0.807888 31 6 0 -0.896784 10.445715 2.113906 32 1 0 4.015544 11.841461 6.094901 33 1 0 0.838767 12.610007 3.519888 34 1 0 0.919197 7.979477 5.321642 35 1 0 -2.207799 8.972042 4.139013 36 1 0 -2.743520 7.004423 8.934289 37 1 0 -1.027603 6.783580 10.475239 38 1 0 0.628521 5.771681 11.980930 39 1 0 3.192404 4.969846 8.626555 40 1 0 1.512486 5.966240 7.113615 41 1 0 1.953118 8.681999 2.395794 42 1 0 0.435091 10.851229 -0.970230 43 1 0 -1.586111 11.502910 0.395105 44 1 0 -0.929108 11.081869 4.838005 45 1 0 -0.242590 10.104491 6.144837 46 1 0 -0.482450 6.499393 3.616572 47 1 0 -2.255722 6.510054 3.627329 48 1 0 -1.374942 7.425209 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479494 3.876192 5.597434 2.845141 0.000000 6 N 5.970027 5.179584 6.199149 3.086733 1.352415 7 N 7.663365 5.329634 5.656412 4.499080 2.188530 8 N 2.551466 5.245293 7.418375 2.767776 4.372236 9 N 9.342497 12.663219 13.171318 9.010969 10.137938 10 C 7.248488 5.844682 6.182445 4.066026 2.084225 11 C 6.630727 4.023487 5.252770 3.812396 1.343877 12 C 4.117052 2.997209 5.824926 2.421363 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698404 3.805330 5.595536 2.958521 5.056295 16 C 1.734963 4.217062 7.166451 2.939982 4.275572 17 C 1.718592 6.330205 9.533030 4.989458 5.950093 18 C 2.540229 6.337081 8.792238 4.087015 5.351438 19 C 8.188027 11.552846 12.274388 7.982237 9.146109 20 C 3.985085 7.619671 9.494321 4.760996 6.050209 21 C 4.700177 8.699625 10.843889 6.077249 7.035173 22 C 6.072748 9.922696 11.642640 6.961920 7.937266 23 C 6.758696 10.191708 11.229808 6.765847 7.979712 24 C 6.291632 9.292789 9.933293 5.614451 7.126071 25 C 4.977397 7.977505 8.994108 4.480383 6.112023 26 C 5.272500 2.370360 3.620481 2.359772 3.015007 27 C 6.427275 3.618835 2.345969 2.653306 3.658097 28 C 7.589747 4.070819 1.345819 4.036196 4.670669 29 C 7.834293 3.614143 2.349607 4.947249 5.142541 30 C 6.921644 2.343918 3.605512 4.796239 4.704781 31 C 5.608278 1.357258 4.059555 3.682649 3.676440 32 H 8.034936 6.918935 6.829423 4.790680 3.126245 33 H 6.814268 3.423962 5.054536 4.302633 2.133599 34 H 4.124316 4.773495 5.744497 0.976917 3.230542 35 H 2.846437 2.277196 6.219659 3.354741 4.118795 36 H 2.454007 7.243078 10.611570 6.052369 6.878288 37 H 4.423934 8.705071 11.367124 6.577037 7.286569 38 H 6.769691 10.780643 12.688303 7.981393 8.782719 39 H 7.115330 9.735571 9.776774 5.801517 7.451454 40 H 4.919004 7.365063 7.989474 3.635271 5.619787 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109932 43 H 7.357139 2.554438 4.505876 5.762696 5.431502 44 H 4.185136 2.295238 6.140508 3.358886 2.074063 45 H 3.535580 3.823139 6.767167 2.724138 2.043196 46 H 4.195038 4.643160 5.469557 2.620237 5.177936 47 H 3.434906 4.389692 6.570525 3.938311 5.960681 48 H 4.593042 3.474049 4.882166 3.364397 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426922 0.000000 9 N 9.144533 11.228512 7.628647 0.000000 10 C 1.317482 1.358406 5.731757 9.911933 0.000000 11 C 2.200812 1.319075 5.662717 11.307431 2.087384 12 C 2.438695 3.602768 3.364976 10.019721 3.476148 13 C 3.302534 4.417272 2.968440 10.002867 4.296659 14 C 4.614010 5.899766 2.476770 10.046214 5.732265 15 C 5.742560 6.936204 3.180523 10.374206 6.786779 16 C 4.724135 6.439210 1.300447 8.885829 5.993796 17 C 6.059935 8.063288 2.302774 7.749627 7.372289 18 C 5.255834 7.376186 1.381629 6.857402 6.558229 19 C 8.219249 10.361561 6.488546 1.157307 9.072160 20 C 5.629133 7.863258 2.467350 5.383863 6.848471 21 C 6.532265 8.778704 3.729623 4.825811 7.706403 22 C 7.247077 9.492219 4.874523 3.504984 8.312723 23 C 7.167488 9.375354 5.086739 2.591423 8.141080 24 C 6.351876 8.521021 4.254076 3.506078 7.329322 25 C 5.530240 7.726149 2.875814 4.827494 6.642068 26 C 4.028898 4.377163 4.428328 11.341604 4.662752 27 C 4.402979 4.488223 5.190649 11.520690 4.788682 28 C 5.485148 5.063762 6.536612 12.836567 5.635157 29 C 6.175051 5.519193 7.206667 13.918822 6.306778 30 C 5.915163 5.425271 6.682980 13.780665 6.211400 31 C 4.909188 4.872607 5.357297 12.556627 5.437330 32 H 2.098146 2.150840 6.352800 9.612513 1.081002 33 H 3.229708 2.145554 6.158299 12.254475 3.146472 34 H 3.240293 5.024762 1.926592 8.153874 4.379504 35 H 5.091815 6.134269 3.316793 10.937736 6.148446 36 H 6.934098 8.957804 3.345121 7.701198 8.230994 37 H 6.902218 9.100673 4.065601 5.629547 8.100235 38 H 8.074578 10.298484 5.830887 3.486540 9.107474 39 H 6.608524 8.667034 4.894247 3.488626 7.466262 40 H 5.125055 7.217524 2.531498 5.640639 6.215339 41 H 4.196936 4.556761 4.942400 10.723180 4.594490 42 H 7.120822 6.243628 8.279354 14.921383 7.130521 43 H 6.708279 6.092777 7.438251 14.686557 6.977211 44 H 3.264803 3.956938 4.075657 10.947812 4.120873 45 H 2.523652 4.182059 2.755787 9.192153 3.748612 46 H 5.638686 6.963322 3.005651 9.656859 6.667032 47 H 6.640034 7.924735 3.473637 10.551807 7.746002 48 H 6.091841 6.952064 4.187236 11.338759 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562302 1.535141 0.000000 16 C 5.461460 2.976649 2.526550 1.506890 2.481697 17 C 7.237818 4.808621 4.825703 3.916773 4.665465 18 C 6.683500 4.390950 4.276057 3.673052 4.351094 19 C 10.353777 8.949661 8.925090 8.920531 9.277433 20 C 7.387533 5.362557 5.286356 4.937423 5.489184 21 C 8.365357 6.396193 6.523596 6.143403 6.775215 22 C 9.237228 7.470438 7.587990 7.340622 7.892489 23 C 9.237448 7.659387 7.622369 7.539137 7.942395 24 C 8.361402 6.822412 6.598018 6.600065 6.885364 25 C 7.393888 5.630936 5.346559 5.240361 5.574662 26 C 3.312227 2.515428 1.525467 2.537261 2.998427 27 C 3.733246 3.583269 2.536151 3.621077 3.663089 28 C 4.392389 4.718428 3.805988 4.763873 4.652944 29 C 4.696463 5.075807 4.348174 5.118548 5.093228 30 C 4.363310 4.385911 3.844229 4.417130 4.635801 31 C 3.673415 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222112 6.635886 7.636986 33 H 1.080384 2.861607 3.594185 4.875564 5.920566 34 H 4.389700 2.661079 1.930696 2.485962 3.081547 35 H 4.913542 2.739266 2.163947 1.091797 2.153540 36 H 8.161026 5.769735 5.885199 4.952578 5.662049 37 H 8.606938 6.548182 6.812013 6.305734 7.047746 38 H 10.069836 8.328705 8.547205 8.269703 8.869804 39 H 8.610324 7.278913 6.939993 7.076449 7.228382 40 H 6.852171 5.148973 4.634719 4.618816 4.803929 41 H 4.024871 3.829149 2.732846 3.865113 3.816756 42 H 5.526594 6.122712 5.430973 6.168527 6.056248 43 H 5.006322 5.062278 4.689683 5.088593 5.346712 44 H 2.723277 1.089737 2.184722 2.814961 4.226707 45 H 3.298489 1.089316 2.176824 2.736654 4.182303 46 H 6.074387 4.221434 2.782926 2.168995 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196656 4.265993 1.434116 2.792441 24 C 5.542013 4.933571 3.763131 2.452426 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763083 10.292238 6.769296 27 C 4.877804 7.244397 6.563976 10.535789 7.381047 28 C 6.127381 8.531597 7.912612 11.871851 8.758437 29 C 6.575979 8.989106 8.555117 12.914869 9.551436 30 C 5.869776 8.217958 7.963215 12.726334 9.094280 31 C 4.530913 6.860410 6.611952 11.482052 7.765375 32 H 6.778996 7.973386 7.071289 8.866928 7.150465 33 H 5.740633 7.649356 7.230127 11.270887 8.083601 34 H 2.445983 4.195743 3.181160 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597063 2.932591 37 H 4.820584 2.742200 2.723909 4.581780 2.158159 38 H 6.859233 5.066607 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631896 2.673261 3.401412 40 H 3.783514 4.021950 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781189 6.924264 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510206 8.773479 8.659130 13.614191 9.865133 44 H 3.389485 5.162142 5.012140 9.861826 6.124754 45 H 2.567875 3.954240 3.546388 8.108531 4.479409 46 H 2.769444 4.792785 4.198929 8.597050 5.102472 47 H 2.685321 4.465120 4.391716 9.445821 5.586985 48 H 3.436884 5.698998 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073286 9.029014 7.928277 6.721081 27 C 8.705550 9.613109 9.370696 8.156632 7.073600 28 C 10.085667 10.994649 10.729913 9.494993 8.434887 29 C 10.841084 11.849026 11.710621 10.531147 9.390529 30 C 10.317575 11.424329 11.447894 10.363334 9.135165 31 C 8.963795 10.093221 10.176068 9.142631 7.883917 32 H 7.917693 8.355787 8.079511 7.322109 6.826736 33 H 9.088022 10.045277 10.103822 9.211438 8.163325 34 H 5.109455 5.999498 5.842555 4.729577 3.542751 35 H 6.797254 8.065737 8.394294 7.543096 6.170721 36 H 2.929115 4.246174 5.260307 5.270956 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061005 8.686968 7.420027 6.437886 42 H 11.917868 12.915110 12.748393 11.548531 10.429314 43 H 11.041038 12.199881 12.307102 11.269294 10.008649 44 H 7.079159 8.231557 8.542501 7.773709 6.544858 45 H 5.410650 6.504522 6.799899 6.087545 4.905424 46 H 6.455629 7.444951 7.325048 6.171687 4.940286 47 H 6.781540 7.939878 8.095296 7.133397 5.819723 48 H 7.837388 8.942270 8.944807 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621156 6.441438 7.202640 7.212424 33 H 3.159416 3.675111 4.079807 4.074773 3.605329 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308960 8.319970 9.601898 10.029280 9.214234 37 H 8.332920 9.145080 10.510844 11.152260 10.504629 38 H 10.048670 10.634187 12.017440 12.841755 12.370586 39 H 8.152609 8.197137 9.483159 10.611979 10.585473 40 H 5.907130 6.143105 7.482448 8.487872 8.324951 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037018 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319675 3.649365 4.728942 5.435010 5.218840 47 H 4.008404 4.724707 5.634922 5.958562 5.406880 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475136 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010011 4.969365 0.000000 35 H 2.826930 7.126645 4.785361 3.487392 0.000000 36 H 7.859424 8.783166 8.577359 5.236167 5.210872 37 H 9.129088 8.378715 9.263234 5.637355 6.806614 38 H 11.024124 9.108210 10.880999 7.021750 8.932115 39 H 9.440402 7.369256 9.486291 5.014758 8.081942 40 H 7.132136 6.466939 7.583429 2.759761 5.632372 41 H 3.363347 5.283862 4.234928 3.181684 4.520639 42 H 3.383818 7.982247 4.839155 6.933178 6.051494 43 H 2.132395 7.998801 4.107307 6.554534 4.561649 44 H 2.797580 5.158134 2.682912 3.643483 2.564179 45 H 4.097903 4.599050 3.786462 2.557945 3.027841 46 H 4.243011 7.410247 6.252565 2.657542 3.060027 47 H 4.430191 8.593113 6.840822 3.887161 2.515055 48 H 3.071199 7.888899 5.748339 3.758129 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744077 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818511 10.104422 7.357872 5.461440 42 H 11.090580 12.234541 13.913007 11.588430 9.506441 43 H 9.720785 11.144197 13.114226 11.544345 9.240908 44 H 6.057822 7.089669 9.035800 8.288352 6.108145 45 H 4.862728 5.513355 7.320660 6.657528 4.598254 46 H 5.800483 6.886165 8.469138 6.398749 4.061198 47 H 5.352212 6.962541 8.868298 7.552918 5.162297 48 H 6.692203 8.111072 9.929693 8.105319 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970747 4.510908 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490854 6.388983 6.052364 4.763454 4.409806 47 H 4.893706 6.871959 5.985338 4.911938 4.828098 48 H 3.557457 5.133458 4.547529 4.419072 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715803450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 0.000008 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3110 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3281 3002. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000427 0.000000083 2 9 0.000000316 0.000000922 0.000000529 3 9 -0.000000153 0.000000532 0.000000037 4 8 -0.000000118 -0.000000004 -0.000000049 5 7 0.000000623 -0.000000039 0.000000359 6 7 0.000000507 -0.000000526 0.000000229 7 7 0.000000674 -0.000000302 0.000000514 8 7 -0.000000165 -0.000000003 -0.000000203 9 7 -0.000000501 -0.000001799 -0.000000935 10 6 0.000000659 -0.000000609 0.000000446 11 6 0.000000667 -0.000000005 0.000000604 12 6 0.000000400 0.000000173 0.000000376 13 6 0.000000064 0.000000240 0.000000123 14 6 -0.000000127 0.000000535 0.000000045 15 6 -0.000000412 0.000000694 -0.000000135 16 6 -0.000000112 0.000000316 -0.000000025 17 6 -0.000000143 0.000000129 -0.000000039 18 6 -0.000000173 -0.000000176 -0.000000172 19 6 -0.000000410 -0.000001546 -0.000000773 20 6 -0.000000230 -0.000000504 -0.000000329 21 6 -0.000000212 -0.000000734 -0.000000338 22 6 -0.000000268 -0.000001009 -0.000000486 23 6 -0.000000331 -0.000001198 -0.000000661 24 6 -0.000000415 -0.000001008 -0.000000635 25 6 -0.000000371 -0.000000595 -0.000000510 26 6 0.000000097 0.000000537 0.000000227 27 6 -0.000000058 0.000000425 0.000000093 28 6 -0.000000003 0.000000606 0.000000138 29 6 0.000000083 0.000000930 0.000000347 30 6 0.000000194 0.000001020 0.000000479 31 6 0.000000207 0.000000812 0.000000397 32 1 0.000000735 -0.000000855 0.000000364 33 1 0.000000727 0.000000220 0.000000697 34 1 -0.000000103 -0.000000081 -0.000000130 35 1 0.000000030 0.000000749 0.000000225 36 1 -0.000000103 0.000000039 -0.000000081 37 1 -0.000000061 -0.000000598 -0.000000225 38 1 -0.000000188 -0.000001188 -0.000000478 39 1 -0.000000530 -0.000001100 -0.000000769 40 1 -0.000000422 -0.000000508 -0.000000510 41 1 -0.000000142 0.000000188 -0.000000067 42 1 0.000000102 0.000001074 0.000000385 43 1 0.000000319 0.000001254 0.000000618 44 1 0.000000462 0.000000344 0.000000484 45 1 0.000000356 0.000000032 0.000000327 46 1 -0.000000518 0.000000479 -0.000000298 47 1 -0.000000517 0.000000836 -0.000000192 48 1 -0.000000402 0.000000873 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 100 DE= 1.09D-11 DEPred=-5.33D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00290 0.00379 0.00421 0.00576 Eigenvalues --- 0.00872 0.00994 0.01206 0.01553 0.01649 Eigenvalues --- 0.01823 0.01958 0.02039 0.02116 0.02126 Eigenvalues --- 0.02175 0.02192 0.02215 0.02228 0.02233 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02335 0.02350 0.02458 Eigenvalues --- 0.02517 0.02708 0.03106 0.03298 0.04378 Eigenvalues --- 0.04762 0.04972 0.05183 0.05438 0.05531 Eigenvalues --- 0.05612 0.05977 0.06706 0.06822 0.07310 Eigenvalues --- 0.07506 0.08513 0.08621 0.09558 0.12503 Eigenvalues --- 0.15267 0.15514 0.15756 0.15834 0.15961 Eigenvalues --- 0.15987 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16024 0.16045 0.16234 0.17327 0.17795 Eigenvalues --- 0.18921 0.19373 0.21297 0.22024 0.22113 Eigenvalues --- 0.22686 0.22933 0.23160 0.23317 0.23621 Eigenvalues --- 0.23770 0.24147 0.24386 0.24762 0.25001 Eigenvalues --- 0.25012 0.25249 0.25792 0.26125 0.26838 Eigenvalues --- 0.27891 0.29177 0.29553 0.30257 0.30714 Eigenvalues --- 0.32753 0.33318 0.34053 0.34549 0.34680 Eigenvalues --- 0.34728 0.34877 0.34970 0.35128 0.35496 Eigenvalues --- 0.35534 0.35578 0.35594 0.35602 0.35658 Eigenvalues --- 0.35861 0.35963 0.36054 0.36331 0.36562 Eigenvalues --- 0.38687 0.40410 0.40962 0.42731 0.43035 Eigenvalues --- 0.43414 0.43707 0.45862 0.46089 0.46383 Eigenvalues --- 0.47128 0.47273 0.47617 0.47723 0.48140 Eigenvalues --- 0.48412 0.48698 0.49915 0.51351 0.52348 Eigenvalues --- 0.52627 0.52992 0.54017 0.55637 0.59862 Eigenvalues --- 0.64160 0.67122 1.30592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.71167788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44281241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.493735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926587 6.672194 2 9 0 -1.993573 10.817249 2.821835 3 9 0 2.363533 9.382176 -0.058467 4 8 0 1.085029 8.419788 4.465495 5 7 0 1.126397 11.195082 5.090715 6 7 0 2.138382 10.916527 5.943546 7 7 0 2.709317 12.614132 4.570785 8 7 0 -0.491441 7.381728 6.489787 9 7 0 3.767690 4.254643 11.992278 10 6 0 3.059566 11.790692 5.592811 11 6 0 1.488260 12.206433 4.283107 12 6 0 -0.102285 10.427906 5.114149 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366104 7.115846 3.443472 16 6 0 -1.476986 7.878973 5.802319 17 6 0 -2.193311 7.229887 8.033598 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984736 4.723072 11.280296 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114411 6.372614 10.060452 22 6 0 0.817943 5.811152 10.914694 23 6 0 2.013824 5.303026 10.398439 24 6 0 2.264760 5.363728 9.025171 25 6 0 1.323243 5.924361 8.178956 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176733 9.297961 1.963409 28 6 0 1.279850 9.738285 0.655708 29 6 0 0.315429 10.527906 0.056547 30 6 0 -0.796426 10.886767 0.807894 31 6 0 -0.896778 10.445719 2.113912 32 1 0 4.015572 11.841450 6.094849 33 1 0 0.838743 12.610029 3.519912 34 1 0 0.919197 7.979468 5.321640 35 1 0 -2.207798 8.972051 4.139020 36 1 0 -2.743528 7.004410 8.934285 37 1 0 -1.027641 6.783513 10.475234 38 1 0 0.628485 5.771623 11.980926 39 1 0 3.192435 4.969917 8.626571 40 1 0 1.512515 5.966303 7.113628 41 1 0 1.953113 8.681984 2.395789 42 1 0 0.435091 10.851229 -0.970227 43 1 0 -1.586103 11.502922 0.395114 44 1 0 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6.330208 9.533031 4.989462 5.950109 18 C 2.540229 6.337080 8.792239 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982237 9.146106 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699633 10.843902 6.077263 7.035204 22 C 6.072747 9.922701 11.642652 6.961931 7.937291 23 C 6.758697 10.191703 11.229811 6.765847 7.979711 24 C 6.291634 9.292775 9.933286 5.614438 7.126044 25 C 4.977399 7.977491 8.994099 4.480367 6.111995 26 C 5.272503 2.370360 3.620481 2.359771 3.015001 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834294 3.614143 2.349607 4.947249 5.142532 30 C 6.921647 2.343918 3.605512 4.796239 4.704770 31 C 5.608282 1.357258 4.059555 3.682649 3.676431 32 H 8.034968 6.918919 6.829390 4.790684 3.126245 33 H 6.814266 3.423943 5.054584 4.302663 2.133598 34 H 4.124320 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243081 10.611571 6.052373 6.878305 37 H 4.423931 8.705088 11.367144 6.577060 7.286622 38 H 6.769689 10.780654 12.688321 7.981411 8.782759 39 H 7.115333 9.735550 9.776758 5.801493 7.451407 40 H 4.919008 7.365040 7.989454 3.635236 5.619733 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109923 43 H 7.357141 2.554438 4.505876 5.762696 5.431491 44 H 4.185139 2.295239 6.140514 3.358886 2.074062 45 H 3.535601 3.823144 6.767165 2.724135 2.043197 46 H 4.195030 4.643160 5.469556 2.620237 5.177940 47 H 3.434892 4.389691 6.570525 3.938311 5.960682 48 H 4.593034 3.474048 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144533 11.228524 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911944 0.000000 11 C 2.200812 1.319075 5.662723 11.307435 2.087384 12 C 2.438696 3.602767 3.364970 10.019707 3.476148 13 C 3.302528 4.417279 2.968438 10.002863 4.296659 14 C 4.614012 5.899770 2.476771 10.046216 5.732267 15 C 5.742557 6.936212 3.180529 10.374218 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059966 8.063307 2.302774 7.749629 7.372320 18 C 5.255855 7.376203 1.381629 6.857402 6.558253 19 C 8.219252 10.361574 6.488547 1.157307 9.072173 20 C 5.629150 7.863275 2.467351 5.383864 6.848493 21 C 6.532315 8.778749 3.729627 4.825811 7.706460 22 C 7.247119 9.492261 4.874526 3.504984 8.312774 23 C 7.167495 9.375369 5.086740 2.591423 8.141096 24 C 6.351847 8.521006 4.254074 3.506079 7.329303 25 C 5.530211 7.726133 2.875811 4.827494 6.642048 26 C 4.028880 4.377163 4.428327 11.341601 4.662739 27 C 4.402955 4.488231 5.190649 11.520690 4.788667 28 C 5.485121 5.063763 6.536613 12.836568 5.635135 29 C 6.175025 5.519182 7.206667 13.918821 6.306753 30 C 5.915142 5.425253 6.682979 13.780662 6.211376 31 C 4.909171 4.872593 5.357296 12.556624 5.437312 32 H 2.098146 2.150840 6.352815 9.612531 1.081002 33 H 3.229708 2.145554 6.158301 12.254476 3.146472 34 H 3.240292 5.024781 1.926592 8.153872 4.379514 35 H 5.091815 6.134264 3.316792 10.937735 6.148445 36 H 6.934135 8.957825 3.345121 7.701200 8.231029 37 H 6.902297 9.100741 4.065607 5.629547 8.100318 38 H 8.074639 10.298543 5.830891 3.486540 9.107544 39 H 6.608465 8.666996 4.894244 3.488627 7.466212 40 H 5.124989 7.217480 2.531491 5.640639 6.215284 41 H 4.196913 4.556779 4.942401 10.723182 4.594481 42 H 7.120795 6.243616 8.279354 14.921384 7.130493 43 H 6.708259 6.092754 7.438249 14.686553 6.977185 44 H 3.264806 3.956933 4.075645 10.947793 4.120872 45 H 2.523659 4.182058 2.755779 9.192132 3.748616 46 H 5.638684 6.963337 3.005659 9.656876 6.667038 47 H 6.640035 7.924742 3.473644 10.551823 7.746006 48 H 6.091833 6.952068 4.187241 11.338772 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237828 4.808627 4.825706 3.916773 4.665462 18 C 6.683508 4.390950 4.276058 3.673053 4.351097 19 C 10.353781 8.949648 8.925086 8.920533 9.277445 20 C 7.387541 5.362552 5.286355 4.937424 5.489190 21 C 8.365388 6.396207 6.523607 6.143407 6.775217 22 C 9.237256 7.470446 7.587998 7.340626 7.892494 23 C 9.237453 7.659376 7.622366 7.539139 7.942406 24 C 8.361384 6.822382 6.598003 6.600064 6.885380 25 C 7.393869 5.630905 5.346543 5.240360 5.574678 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583269 2.536151 3.621077 3.663089 28 C 4.392403 4.718428 3.805988 4.763873 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635800 31 C 3.673408 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861605 3.594200 4.875567 5.920577 34 H 4.389717 2.661076 1.930696 2.485964 3.081551 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161037 5.769743 5.885203 4.952577 5.662044 37 H 8.606989 6.548215 6.812035 6.305742 7.047743 38 H 10.069877 8.328724 8.547219 8.269709 8.869806 39 H 8.610288 7.278868 6.939970 7.076447 7.228403 40 H 6.852128 5.148922 4.634689 4.618812 4.803951 41 H 4.024897 3.829149 2.732845 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056246 43 H 5.006308 5.062278 4.689683 5.088593 5.346710 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176825 2.736658 4.182306 46 H 6.074402 4.221435 2.782926 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292236 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860412 6.611952 11.482049 7.765374 32 H 6.779011 7.973424 7.071319 8.866949 7.150495 33 H 5.740634 7.649355 7.230129 11.270889 8.083603 34 H 2.445985 4.195746 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639223 10.054425 9.630717 13.933065 10.621334 43 H 6.510206 8.773480 8.659130 13.614188 9.865132 44 H 3.389478 5.162140 5.012131 9.861808 6.124741 45 H 2.567880 3.954251 3.546387 8.108511 4.479400 46 H 2.769444 4.792782 4.198933 8.597066 5.102481 47 H 2.685320 4.465113 4.391718 9.445836 5.586992 48 H 3.436883 5.698994 5.407389 10.257708 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073295 9.029013 7.928265 6.721067 27 C 8.705562 9.613120 9.370697 8.156621 7.073589 28 C 10.085679 10.994659 10.729914 9.494984 8.434877 29 C 10.841095 11.849036 11.710621 10.531137 9.390518 30 C 10.317585 11.424336 11.447892 10.363323 9.135153 31 C 8.963805 10.093228 10.176065 9.142618 7.883904 32 H 7.917761 8.355851 8.079534 7.322091 6.826718 33 H 9.088043 10.045296 10.103824 9.211422 8.163308 34 H 5.109468 5.999508 5.842554 4.729564 3.542735 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061017 8.686971 7.420017 6.437875 42 H 11.917879 12.915119 12.748393 11.548521 10.429304 43 H 11.041046 12.199887 12.307100 11.269283 10.008637 44 H 7.079164 8.231558 8.542484 7.773676 6.544824 45 H 5.410664 6.504527 6.799881 6.087507 4.905385 46 H 6.455632 7.444958 7.325063 6.171708 4.940307 47 H 6.781537 7.939879 8.095309 7.133421 5.819747 48 H 7.837391 8.942275 8.944818 7.837683 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621134 6.441408 7.202607 7.212395 33 H 3.159438 3.675151 4.079847 4.074799 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308962 8.319971 9.601900 10.029280 9.214235 37 H 8.332940 9.145100 10.510865 11.152280 10.504647 38 H 10.048684 10.634203 12.017456 12.841770 12.370599 39 H 8.152588 8.197118 9.483141 10.611961 10.585454 40 H 5.907104 6.143081 7.482427 8.487852 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728941 5.435008 5.218839 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010020 4.969386 0.000000 35 H 2.826930 7.126644 4.785352 3.487393 0.000000 36 H 7.859426 8.783210 8.577358 5.236171 5.210872 37 H 9.129107 8.378812 9.263271 5.637376 6.806620 38 H 11.024137 9.108297 10.881029 7.021765 8.932119 39 H 9.440382 7.369202 9.486261 5.014736 8.081937 40 H 7.132113 6.466881 7.583394 2.759725 5.632366 41 H 3.363346 5.283844 4.234975 3.181685 4.520639 42 H 3.383818 7.982211 4.839180 6.933178 6.051493 43 H 2.132395 7.998772 4.107301 6.554534 4.561649 44 H 2.797584 5.158135 2.682900 3.643478 2.564172 45 H 4.097905 4.599055 3.786456 2.557937 3.027846 46 H 4.243010 7.410251 6.252586 2.657548 3.060027 47 H 4.430190 8.593118 6.840828 3.887165 2.515055 48 H 3.071197 7.888893 5.748353 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818532 10.104440 7.357853 5.461415 42 H 11.090581 12.234560 13.913022 11.588413 9.506422 43 H 9.720786 11.144214 13.114238 11.544326 9.240888 44 H 6.057820 7.089692 9.035810 8.288307 6.108095 45 H 4.862741 5.513391 7.320676 6.657476 4.598194 46 H 5.800479 6.886163 8.469142 6.398776 4.061228 47 H 5.352204 6.962527 8.868293 7.552951 5.162334 48 H 6.692198 8.111071 9.929696 8.105338 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388981 6.052362 4.763450 4.409807 47 H 4.893707 6.871958 5.985337 4.911933 4.828102 48 H 3.557459 5.133457 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713593949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2653 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000481 0.000000051 2 9 0.000000292 0.000000922 0.000000532 3 9 -0.000000120 0.000000530 0.000000007 4 8 -0.000000105 -0.000000022 -0.000000007 5 7 0.000000341 -0.000000424 0.000000570 6 7 0.000000418 -0.000000180 0.000000257 7 7 0.000001186 -0.000000351 0.000000686 8 7 -0.000000156 -0.000000062 -0.000000077 9 7 -0.000000545 -0.000001784 -0.000000979 10 6 0.000000666 -0.000000538 0.000000345 11 6 0.000000581 -0.000000105 0.000000552 12 6 0.000000387 0.000000132 0.000000345 13 6 0.000000101 0.000000464 0.000000102 14 6 -0.000000083 0.000000479 0.000000091 15 6 -0.000000401 0.000000685 -0.000000157 16 6 -0.000000225 0.000000366 -0.000000061 17 6 -0.000000003 0.000000065 -0.000000087 18 6 -0.000000194 -0.000000174 -0.000000082 19 6 -0.000000190 -0.000001670 -0.000000583 20 6 -0.000000239 -0.000000490 -0.000000422 21 6 -0.000000122 -0.000000653 -0.000000396 22 6 -0.000000309 -0.000000958 -0.000000428 23 6 -0.000000528 -0.000001098 -0.000000719 24 6 -0.000000472 -0.000001001 -0.000000847 25 6 -0.000000431 -0.000000696 -0.000000454 26 6 0.000000094 0.000000490 0.000000175 27 6 -0.000000108 0.000000456 0.000000124 28 6 -0.000000062 0.000000626 0.000000202 29 6 0.000000121 0.000000923 0.000000311 30 6 0.000000188 0.000001027 0.000000456 31 6 0.000000277 0.000000745 0.000000454 32 1 0.000000656 -0.000000838 0.000000331 33 1 0.000000657 0.000000270 0.000000534 34 1 -0.000000097 -0.000000081 -0.000000143 35 1 0.000000013 0.000000737 0.000000224 36 1 -0.000000107 0.000000033 -0.000000070 37 1 -0.000000056 -0.000000525 -0.000000199 38 1 -0.000000146 -0.000001132 -0.000000478 39 1 -0.000000534 -0.000001182 -0.000000765 40 1 -0.000000434 -0.000000565 -0.000000494 41 1 -0.000000152 0.000000217 -0.000000081 42 1 0.000000096 0.000001077 0.000000385 43 1 0.000000292 0.000001254 0.000000603 44 1 0.000000513 0.000000359 0.000000516 45 1 0.000000378 0.000000006 0.000000245 46 1 -0.000000525 0.000000486 -0.000000299 47 1 -0.000000510 0.000000840 -0.000000191 48 1 -0.000000397 0.000000861 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000085 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 101 DE= -2.27D-12 DEPred=-1.49D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00171 0.00257 0.00302 0.00408 0.00564 Eigenvalues --- 0.00873 0.00994 0.01202 0.01544 0.01655 Eigenvalues --- 0.01823 0.01961 0.02045 0.02117 0.02127 Eigenvalues --- 0.02175 0.02192 0.02214 0.02228 0.02233 Eigenvalues --- 0.02238 0.02243 0.02259 0.02264 0.02278 Eigenvalues --- 0.02294 0.02301 0.02334 0.02342 0.02458 Eigenvalues --- 0.02515 0.02724 0.03104 0.03299 0.04384 Eigenvalues --- 0.04736 0.04951 0.05184 0.05447 0.05529 Eigenvalues --- 0.05611 0.05973 0.06704 0.06809 0.07254 Eigenvalues --- 0.07324 0.08508 0.08597 0.09559 0.12504 Eigenvalues --- 0.15277 0.15548 0.15761 0.15826 0.15965 Eigenvalues --- 0.15986 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16027 0.16046 0.16225 0.17298 0.17876 Eigenvalues --- 0.18938 0.19351 0.21243 0.22026 0.22069 Eigenvalues --- 0.22645 0.22875 0.23158 0.23306 0.23711 Eigenvalues --- 0.23778 0.24149 0.24346 0.24747 0.25000 Eigenvalues --- 0.25013 0.25236 0.25792 0.26141 0.26819 Eigenvalues --- 0.28063 0.29162 0.29537 0.30245 0.30929 Eigenvalues --- 0.32720 0.33310 0.34033 0.34568 0.34671 Eigenvalues --- 0.34723 0.34936 0.35020 0.35143 0.35502 Eigenvalues --- 0.35538 0.35577 0.35597 0.35602 0.35665 Eigenvalues --- 0.35854 0.35955 0.36055 0.36324 0.36565 Eigenvalues --- 0.38792 0.40508 0.40977 0.42757 0.42999 Eigenvalues --- 0.43374 0.43738 0.45789 0.46102 0.46455 Eigenvalues --- 0.47202 0.47296 0.47598 0.47776 0.48186 Eigenvalues --- 0.48392 0.48692 0.50068 0.51379 0.52345 Eigenvalues --- 0.52697 0.53009 0.54008 0.55629 0.59912 Eigenvalues --- 0.64059 0.67184 1.30686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.88275079D-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: 0.31044 0.68956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 -0.00000 0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 -0.00000 0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 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 0.000019 0.000004 NO Predicted change in Energy=-4.365623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926600 6.672199 2 9 0 -1.993580 10.817239 2.821826 3 9 0 2.363542 9.382185 -0.058461 4 8 0 1.085030 8.419798 4.465500 5 7 0 1.126387 11.195089 5.090719 6 7 0 2.138361 10.916542 5.943565 7 7 0 2.709314 12.614132 4.570793 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767688 4.254623 11.992266 10 6 0 3.059550 11.790703 5.592833 11 6 0 1.488260 12.206431 4.283104 12 6 0 -0.102295 10.427912 5.114145 13 6 0 -0.055355 9.191510 4.177612 14 6 0 -1.350359 8.337798 4.372576 15 6 0 -1.366093 7.115842 3.443474 16 6 0 -1.476984 7.878974 5.802319 17 6 0 -2.193305 7.229900 8.033602 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984735 4.723057 11.280287 20 6 0 0.121515 6.431386 8.682718 21 6 0 -0.114394 6.372639 10.060454 22 6 0 0.817959 5.811173 10.914694 23 6 0 2.013824 5.303016 10.398433 24 6 0 2.264746 5.363693 9.025161 25 6 0 1.323230 5.924332 8.178948 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176736 9.297966 1.963412 28 6 0 1.279855 9.738289 0.655711 29 6 0 0.315432 10.527904 0.056546 30 6 0 -0.796428 10.886759 0.807888 31 6 0 -0.896781 10.445714 2.113907 32 1 0 4.015550 11.841466 6.094882 33 1 0 0.838752 12.610019 3.519897 34 1 0 0.919197 7.979475 5.321643 35 1 0 -2.207798 8.972044 4.139015 36 1 0 -2.743520 7.004428 8.934292 37 1 0 -1.027611 6.783563 10.475240 38 1 0 0.628513 5.771663 11.980929 39 1 0 3.192409 4.969859 8.626556 40 1 0 1.512491 5.966255 7.113617 41 1 0 1.953119 8.681995 2.395795 42 1 0 0.435094 10.851225 -0.970229 43 1 0 -1.586107 11.502909 0.395105 44 1 0 -0.929106 11.081867 4.838007 45 1 0 -0.242583 10.104491 6.144838 46 1 0 -0.482454 6.499392 3.616573 47 1 0 -2.255726 6.510056 3.627331 48 1 0 -1.374944 7.425210 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479495 3.876189 5.597430 2.845144 0.000000 6 N 5.970034 5.179580 6.199135 3.086732 1.352415 7 N 7.663365 5.329627 5.656415 4.499091 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342498 12.663219 13.171315 9.010968 10.137943 10 C 7.248493 5.844676 6.182436 4.066031 2.084225 11 C 6.630725 4.023481 5.252778 3.812407 1.343877 12 C 4.117051 2.997209 5.824925 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698404 3.805328 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330205 9.533031 4.989458 5.950096 18 C 2.540229 6.337080 8.792238 4.087015 5.351442 19 C 8.188027 11.552845 12.274387 7.982236 9.146115 20 C 3.985085 7.619671 9.494320 4.760995 6.050214 21 C 4.700177 8.699628 10.843891 6.077251 7.035185 22 C 6.072748 9.922699 11.642641 6.961922 7.937277 23 C 6.758696 10.191708 11.229806 6.765846 7.979718 24 C 6.291632 9.292785 9.933289 5.614447 7.126070 25 C 4.977397 7.977501 8.994104 4.480378 6.112020 26 C 5.272500 2.370360 3.620481 2.359771 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142537 30 C 6.921644 2.343918 3.605512 4.796239 4.704776 31 C 5.608278 1.357258 4.059555 3.682649 3.676436 32 H 8.034943 6.918929 6.829409 4.790683 3.126245 33 H 6.814262 3.423955 5.054557 4.302647 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230546 35 H 2.846437 2.277195 6.219660 3.354741 4.118794 36 H 2.454007 7.243077 10.611570 6.052369 6.878290 37 H 4.423934 8.705077 11.367128 6.577042 7.286586 38 H 6.769691 10.780648 12.688306 7.981397 8.782734 39 H 7.115330 9.735565 9.776767 5.801509 7.451448 40 H 4.919004 7.365056 7.989466 3.635260 5.619777 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109928 43 H 7.357138 2.554438 4.505876 5.762696 5.431497 44 H 4.185131 2.295238 6.140509 3.358886 2.074062 45 H 3.535582 3.823141 6.767166 2.724137 2.043196 46 H 4.195038 4.643159 5.469558 2.620237 5.177938 47 H 3.434906 4.389690 6.570527 3.938311 5.960682 48 H 4.593042 3.474047 4.882168 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426930 0.000000 9 N 9.144542 11.228527 7.628647 0.000000 10 C 1.317482 1.358406 5.731765 9.911948 0.000000 11 C 2.200812 1.319075 5.662722 11.307441 2.087384 12 C 2.438696 3.602768 3.364976 10.019721 3.476148 13 C 3.302532 4.417276 2.968439 10.002866 4.296660 14 C 4.614011 5.899768 2.476770 10.046214 5.732266 15 C 5.742559 6.936208 3.180523 10.374206 6.786780 16 C 4.724139 6.439213 1.300447 8.885829 5.993801 17 C 6.059943 8.063292 2.302774 7.749628 7.372297 18 C 5.255842 7.376193 1.381629 6.857402 6.558239 19 C 8.219258 10.361575 6.488546 1.157307 9.072175 20 C 5.629143 7.863268 2.467350 5.383864 6.848483 21 C 6.532284 8.778721 3.729624 4.825811 7.706424 22 C 7.247095 9.492237 4.874524 3.504984 8.312744 23 C 7.167498 9.375367 5.086739 2.591423 8.141094 24 C 6.351877 8.521027 4.254075 3.506078 7.329328 25 C 5.530239 7.726153 2.875813 4.827494 6.642071 26 C 4.028890 4.377164 4.428328 11.341602 4.662747 27 C 4.402968 4.488227 5.190649 11.520688 4.788676 28 C 5.485136 5.063763 6.536612 12.836565 5.635148 29 C 6.175039 5.519189 7.206666 13.918820 6.306768 30 C 5.915154 5.425265 6.682980 13.780664 6.211391 31 C 4.909181 4.872602 5.357297 12.556627 5.437323 32 H 2.098146 2.150840 6.352809 9.612532 1.081002 33 H 3.229708 2.145554 6.158303 12.254483 3.146472 34 H 3.240295 5.024773 1.926592 8.153873 4.379510 35 H 5.091815 6.134267 3.316793 10.937736 6.148446 36 H 6.934107 8.957807 3.345121 7.701199 8.231002 37 H 6.902244 9.100694 4.065603 5.629547 8.100261 38 H 8.074601 10.298506 5.830889 3.486540 9.107500 39 H 6.608517 8.667036 4.894245 3.488626 7.466260 40 H 5.125044 7.217521 2.531495 5.640640 6.215333 41 H 4.196926 4.556769 4.942400 10.723178 4.594486 42 H 7.120810 6.243624 8.279354 14.921382 7.130510 43 H 6.708271 6.092769 7.438250 14.686556 6.977201 44 H 3.264804 3.956936 4.075654 10.947810 4.120872 45 H 2.523655 4.182059 2.755788 9.192151 3.748614 46 H 5.638686 6.963330 3.005651 9.656859 6.667036 47 H 6.640035 7.924739 3.473637 10.551808 7.746005 48 H 6.091837 6.952067 4.187236 11.338759 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237818 4.808620 4.825703 3.916773 4.665466 18 C 6.683503 4.390950 4.276057 3.673052 4.351095 19 C 10.353786 8.949661 8.925089 8.920531 9.277433 20 C 7.387539 5.362557 5.286355 4.937423 5.489184 21 C 8.365369 6.396198 6.523599 6.143404 6.775214 22 C 9.237240 7.470442 7.587993 7.340623 7.892489 23 C 9.237456 7.659387 7.622368 7.539137 7.942395 24 C 8.361405 6.822407 6.598014 6.600063 6.885365 25 C 7.393889 5.630930 5.346554 5.240360 5.574663 26 C 3.312230 2.515427 1.525467 2.537262 2.998428 27 C 3.733253 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718427 3.805988 4.763873 4.652945 29 C 4.696464 5.075806 4.348174 5.118548 5.093228 30 C 4.363308 4.385911 3.844229 4.417130 4.635800 31 C 3.673413 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462804 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594192 4.875566 5.920572 34 H 4.389709 2.661079 1.930696 2.485963 3.081548 35 H 4.913539 2.739266 2.163948 1.091797 2.153539 36 H 8.161026 5.769734 5.885199 4.952578 5.662050 37 H 8.606953 6.548192 6.812019 6.305737 7.047745 38 H 10.069851 8.328712 8.547209 8.269705 8.869803 39 H 8.610323 7.278904 6.939987 7.076447 7.228383 40 H 6.852166 5.148961 4.634710 4.618813 4.803931 41 H 4.024882 3.829149 2.732846 3.865114 3.816758 42 H 5.526595 6.122711 5.430972 6.168527 6.056248 43 H 5.006317 5.062278 4.689683 5.088593 5.346711 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182304 46 H 6.074394 4.221435 2.782926 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763082 10.292237 6.769295 27 C 4.877805 7.244397 6.563976 10.535787 7.381047 28 C 6.127381 8.531597 7.912611 11.871849 8.758437 29 C 6.575979 8.989106 8.555117 12.914867 9.551435 30 C 5.869775 8.217957 7.963215 12.726333 9.094279 31 C 4.530913 6.860410 6.611952 11.482051 7.765374 32 H 6.779002 7.973397 7.071301 8.866947 7.150480 33 H 5.740633 7.649352 7.230128 11.270895 8.083604 34 H 2.445983 4.195742 3.181159 7.097615 3.785459 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597065 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673262 3.401413 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054425 9.630716 13.933064 10.621332 43 H 6.510205 8.773479 8.659130 13.614190 9.865133 44 H 3.389482 5.162138 5.012137 9.861825 6.124751 45 H 2.567876 3.954240 3.546389 8.108530 4.479409 46 H 2.769444 4.792786 4.198929 8.597050 5.102473 47 H 2.685321 4.465120 4.391716 9.445821 5.586985 48 H 3.436884 5.698998 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073288 9.029013 7.928273 6.721076 27 C 8.705552 9.613111 9.370694 8.156627 7.073595 28 C 10.085669 10.994650 10.729911 9.494988 8.434883 29 C 10.841086 11.849028 11.710620 10.531142 9.390524 30 C 10.317578 11.424331 11.447893 10.363330 9.135160 31 C 8.963798 10.093223 10.176067 9.142627 7.883912 32 H 7.917719 8.355813 8.079529 7.322117 6.826741 33 H 9.088030 10.045286 10.103828 9.211440 8.163326 34 H 5.109458 5.999500 5.842554 4.729573 3.542746 35 H 6.797256 8.065739 8.394294 7.543094 6.170719 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061007 8.686967 7.420022 6.437882 42 H 11.917870 12.915112 12.748392 11.548526 10.429310 43 H 11.041040 12.199883 12.307101 11.269290 10.008645 44 H 7.079161 8.231559 8.542499 7.773703 6.544851 45 H 5.410656 6.504526 6.799897 6.087538 4.905416 46 H 6.455628 7.444950 7.325049 6.171688 4.940288 47 H 6.781538 7.939876 8.095296 7.133399 5.819727 48 H 7.837388 8.942270 8.944807 7.837668 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621147 6.441425 7.202626 7.212413 33 H 3.159426 3.675128 4.079824 4.074785 3.605333 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308960 8.319969 9.601898 10.029279 9.214233 37 H 8.332926 9.145085 10.510849 11.152266 10.504634 38 H 10.048674 10.634190 12.017443 12.841759 12.370590 39 H 8.152602 8.197130 9.483152 10.611972 10.585466 40 H 5.907122 6.143097 7.482441 8.487865 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319675 3.649366 4.728943 5.435009 5.218839 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010017 4.969376 0.000000 35 H 2.826930 7.126644 4.785357 3.487392 0.000000 36 H 7.859424 8.783178 8.577354 5.236167 5.210872 37 H 9.129094 8.378746 9.263244 5.637359 6.806617 38 H 11.024128 9.108242 10.881010 7.021753 8.932117 39 H 9.440395 7.369255 9.486291 5.014751 8.081940 40 H 7.132128 6.466933 7.583426 2.759751 5.632369 41 H 3.363346 5.283854 4.234948 3.181684 4.520639 42 H 3.383818 7.982232 4.839166 6.933178 6.051494 43 H 2.132396 7.998790 4.107306 6.554534 4.561649 44 H 2.797581 5.158134 2.682907 3.643482 2.564176 45 H 4.097904 4.599051 3.786459 2.557943 3.027843 46 H 4.243010 7.410250 6.252575 2.657543 3.060027 47 H 4.430190 8.593116 6.840825 3.887161 2.515055 48 H 3.071198 7.888897 5.748346 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818516 10.104425 7.357865 5.461432 42 H 11.090580 12.234547 13.913010 11.588423 9.506434 43 H 9.720784 11.144203 13.114230 11.544338 9.240901 44 H 6.057817 7.089676 9.035805 8.288343 6.108132 45 H 4.862728 5.513366 7.320667 6.657518 4.598240 46 H 5.800484 6.886164 8.469137 6.398751 4.061201 47 H 5.352213 6.962537 8.868295 7.552922 5.162303 48 H 6.692203 8.111072 9.929692 8.105319 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510910 0.000000 45 H 4.571643 7.186170 6.067953 1.770419 0.000000 46 H 3.490856 6.388983 6.052363 4.763452 4.409807 47 H 4.893708 6.871959 5.985337 4.911936 4.828100 48 H 3.557460 5.133458 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714743873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 0.000008 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 761. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000459 0.000000114 2 9 0.000000329 0.000000923 0.000000521 3 9 -0.000000158 0.000000524 0.000000039 4 8 -0.000000052 0.000000020 -0.000000072 5 7 0.000000589 0.000000066 0.000000290 6 7 0.000000556 -0.000000571 0.000000372 7 7 0.000000605 -0.000000337 0.000000500 8 7 -0.000000177 0.000000020 -0.000000168 9 7 -0.000000510 -0.000001789 -0.000000941 10 6 0.000000695 -0.000000580 0.000000411 11 6 0.000000700 0.000000006 0.000000560 12 6 0.000000337 0.000000133 0.000000365 13 6 0.000000041 0.000000223 0.000000156 14 6 -0.000000102 0.000000546 0.000000054 15 6 -0.000000412 0.000000698 -0.000000132 16 6 -0.000000027 0.000000268 0.000000071 17 6 -0.000000163 0.000000072 -0.000000077 18 6 -0.000000166 -0.000000121 -0.000000271 19 6 -0.000000409 -0.000001550 -0.000000776 20 6 -0.000000232 -0.000000515 -0.000000288 21 6 -0.000000185 -0.000000707 -0.000000333 22 6 -0.000000278 -0.000001030 -0.000000503 23 6 -0.000000353 -0.000001182 -0.000000662 24 6 -0.000000410 -0.000000983 -0.000000636 25 6 -0.000000357 -0.000000647 -0.000000521 26 6 0.000000059 0.000000534 0.000000215 27 6 0.000000000 0.000000403 0.000000055 28 6 -0.000000032 0.000000640 0.000000119 29 6 0.000000088 0.000000919 0.000000362 30 6 0.000000229 0.000001014 0.000000476 31 6 0.000000138 0.000000869 0.000000355 32 1 0.000000731 -0.000000868 0.000000355 33 1 0.000000757 0.000000208 0.000000728 34 1 -0.000000137 -0.000000095 -0.000000117 35 1 0.000000018 0.000000752 0.000000222 36 1 -0.000000108 0.000000035 -0.000000084 37 1 -0.000000062 -0.000000606 -0.000000224 38 1 -0.000000189 -0.000001191 -0.000000475 39 1 -0.000000526 -0.000001096 -0.000000766 40 1 -0.000000414 -0.000000501 -0.000000497 41 1 -0.000000145 0.000000183 -0.000000062 42 1 0.000000101 0.000001070 0.000000396 43 1 0.000000322 0.000001249 0.000000625 44 1 0.000000471 0.000000367 0.000000502 45 1 0.000000356 -0.000000015 0.000000327 46 1 -0.000000510 0.000000477 -0.000000294 47 1 -0.000000513 0.000000840 -0.000000191 48 1 -0.000000401 0.000000870 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 102 DE= -2.27D-12 DEPred=-4.37D-11 R= 5.21D-02 Trust test= 5.21D-02 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00242 0.00290 0.00389 0.00421 0.00592 Eigenvalues --- 0.00876 0.00992 0.01202 0.01557 0.01649 Eigenvalues --- 0.01823 0.01960 0.02043 0.02113 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02229 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02278 Eigenvalues --- 0.02294 0.02302 0.02334 0.02349 0.02462 Eigenvalues --- 0.02516 0.02718 0.03107 0.03299 0.04359 Eigenvalues --- 0.04759 0.04994 0.05183 0.05440 0.05531 Eigenvalues --- 0.05611 0.05977 0.06705 0.06796 0.07300 Eigenvalues --- 0.07469 0.08515 0.08628 0.09554 0.12441 Eigenvalues --- 0.15277 0.15516 0.15734 0.15821 0.15962 Eigenvalues --- 0.15987 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16023 0.16045 0.16230 0.17336 0.17783 Eigenvalues --- 0.18856 0.19412 0.21319 0.22020 0.22064 Eigenvalues --- 0.22660 0.22963 0.23141 0.23301 0.23673 Eigenvalues --- 0.23785 0.24147 0.24368 0.24745 0.25002 Eigenvalues --- 0.25014 0.25246 0.25791 0.26131 0.26774 Eigenvalues --- 0.27910 0.29198 0.29563 0.30256 0.30673 Eigenvalues --- 0.32762 0.33332 0.34067 0.34556 0.34680 Eigenvalues --- 0.34729 0.34884 0.34967 0.35133 0.35496 Eigenvalues --- 0.35535 0.35578 0.35592 0.35602 0.35665 Eigenvalues --- 0.35863 0.35953 0.36045 0.36336 0.36530 Eigenvalues --- 0.38707 0.40520 0.40823 0.42741 0.42860 Eigenvalues --- 0.43380 0.43761 0.45909 0.46092 0.46392 Eigenvalues --- 0.47155 0.47280 0.47601 0.47714 0.48137 Eigenvalues --- 0.48417 0.48689 0.49907 0.51401 0.52357 Eigenvalues --- 0.52606 0.52994 0.54027 0.55621 0.59857 Eigenvalues --- 0.64094 0.67125 1.30564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.24982991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42483382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.535001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926580 6.672192 2 9 0 -1.993571 10.817253 2.821838 3 9 0 2.363529 9.382173 -0.058470 4 8 0 1.085028 8.419785 4.465493 5 7 0 1.126402 11.195080 5.090714 6 7 0 2.138389 10.916522 5.943541 7 7 0 2.709322 12.614128 4.570781 8 7 0 -0.491441 7.381730 6.489788 9 7 0 3.767691 4.254652 11.992283 10 6 0 3.059573 11.790686 5.592806 11 6 0 1.488263 12.206431 4.283106 12 6 0 -0.102281 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476987 7.878973 5.802320 17 6 0 -2.193313 7.229880 8.033595 18 6 0 -0.873917 7.013861 7.765438 19 6 0 2.984736 4.723079 11.280300 20 6 0 0.121511 6.431386 8.682721 21 6 0 -0.114418 6.372603 10.060451 22 6 0 0.817936 5.811144 10.914695 23 6 0 2.013824 5.303030 10.398442 24 6 0 2.264766 5.363743 9.025176 25 6 0 1.323249 5.924373 8.178959 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297959 1.963408 28 6 0 1.279847 9.738284 0.655707 29 6 0 0.315428 10.527907 0.056548 30 6 0 -0.796426 10.886770 0.807896 31 6 0 -0.896778 10.445722 2.113913 32 1 0 4.015580 11.841442 6.094840 33 1 0 0.838744 12.610030 3.519914 34 1 0 0.919197 7.979467 5.321639 35 1 0 -2.207798 8.972055 4.139022 36 1 0 -2.743531 7.004400 8.934281 37 1 0 -1.027652 6.783493 10.475231 38 1 0 0.628474 5.771607 11.980925 39 1 0 3.192446 4.969942 8.626577 40 1 0 1.512525 5.966323 7.113632 41 1 0 1.953111 8.681980 2.395786 42 1 0 0.435089 10.851231 -0.970227 43 1 0 -1.586102 11.502927 0.395117 44 1 0 -0.929093 11.081862 4.838020 45 1 0 -0.242562 10.104481 6.144842 46 1 0 -0.482473 6.499393 3.616565 47 1 0 -2.255745 6.510069 3.627330 48 1 0 -1.374962 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479518 3.876181 5.597429 2.845150 0.000000 6 N 5.970065 5.179573 6.199118 3.086728 1.352415 7 N 7.663388 5.329612 5.656419 4.499104 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372237 9 N 9.342498 12.663211 13.171324 9.010969 10.137929 10 C 7.248523 5.844664 6.182421 4.066035 2.084225 11 C 6.630743 4.023467 5.252791 3.812422 1.343877 12 C 4.117070 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848911 15 C 3.698391 3.805329 5.595534 2.958521 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275579 17 C 1.718592 6.330210 9.533032 4.989463 5.950115 18 C 2.540229 6.337081 8.792240 4.087018 5.351449 19 C 8.188028 11.552839 12.274394 7.982237 9.146102 20 C 3.985085 7.619669 9.494325 4.760998 6.050215 21 C 4.700175 8.699635 10.843906 6.077267 7.035212 22 C 6.072747 9.922702 11.642656 6.961935 7.937296 23 C 6.758697 10.191702 11.229813 6.765848 7.979708 24 C 6.291635 9.292772 9.933285 5.614434 7.126034 25 C 4.977400 7.977488 8.994098 4.480363 6.111985 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670662 29 C 7.834295 3.614143 2.349607 4.947249 5.142531 30 C 6.921648 2.343918 3.605512 4.796239 4.704769 31 C 5.608284 1.357258 4.059555 3.682649 3.676429 32 H 8.034977 6.918917 6.829386 4.790684 3.126245 33 H 6.814271 3.423940 5.054588 4.302666 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243083 10.611571 6.052375 6.878313 37 H 4.423930 8.705093 11.367151 6.577068 7.286637 38 H 6.769689 10.780656 12.688327 7.981416 8.782768 39 H 7.115334 9.735544 9.776755 5.801486 7.451390 40 H 4.919009 7.365035 7.989449 3.635226 5.619714 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109922 43 H 7.357143 2.554438 4.505876 5.762696 5.431489 44 H 4.185145 2.295239 6.140515 3.358886 2.074061 45 H 3.535609 3.823144 6.767165 2.724135 2.043197 46 H 4.195026 4.643159 5.469554 2.620237 5.177941 47 H 3.434885 4.389691 6.570524 3.938311 5.960682 48 H 4.593030 3.474047 4.882166 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144528 11.228520 7.628648 0.000000 10 C 1.317482 1.358406 5.731769 9.911940 0.000000 11 C 2.200812 1.319075 5.662722 11.307430 2.087384 12 C 2.438696 3.602767 3.364967 10.019703 3.476148 13 C 3.302528 4.417279 2.968437 10.002863 4.296658 14 C 4.614012 5.899770 2.476771 10.046217 5.732267 15 C 5.742557 6.936212 3.180532 10.374224 6.786781 16 C 4.724149 6.439221 1.300447 8.885830 5.993811 17 C 6.059975 8.063314 2.302774 7.749629 7.372328 18 C 5.255859 7.376206 1.381629 6.857403 6.558256 19 C 8.219247 10.361571 6.488547 1.157307 9.072170 20 C 5.629151 7.863276 2.467351 5.383864 6.848495 21 C 6.532326 8.778759 3.729628 4.825811 7.706471 22 C 7.247126 9.492269 4.874527 3.504984 8.312783 23 C 7.167492 9.375367 5.086740 2.591423 8.141094 24 C 6.351834 8.520995 4.254074 3.506079 7.329290 25 C 5.530198 7.726122 2.875811 4.827494 6.642036 26 C 4.028879 4.377162 4.428327 11.341601 4.662738 27 C 4.402953 4.488230 5.190650 11.520692 4.788665 28 C 5.485119 5.063762 6.536613 12.836570 5.635133 29 C 6.175023 5.519180 7.206667 13.918822 6.306750 30 C 5.915140 5.425251 6.682979 13.780662 6.211373 31 C 4.909169 4.872591 5.357296 12.556623 5.437309 32 H 2.098146 2.150840 6.352815 9.612526 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240291 5.024781 1.926593 8.153873 4.379513 35 H 5.091815 6.134263 3.316792 10.937735 6.148444 36 H 6.934145 8.957834 3.345121 7.701201 8.231040 37 H 6.902315 9.100759 4.065608 5.629547 8.100338 38 H 8.074652 10.298557 5.830892 3.486540 9.107559 39 H 6.608444 8.666976 4.894243 3.488627 7.466189 40 H 5.124967 7.217460 2.531490 5.640640 6.215262 41 H 4.196912 4.556780 4.942401 10.723184 4.594480 42 H 7.120792 6.243614 8.279354 14.921385 7.130490 43 H 6.708257 6.092750 7.438249 14.686552 6.977182 44 H 3.264806 3.956933 4.075642 10.947787 4.120872 45 H 2.523660 4.182059 2.755776 9.192126 3.748617 46 H 5.638684 6.963338 3.005663 9.656883 6.667038 47 H 6.640036 7.924742 3.473647 10.551830 7.746006 48 H 6.091832 6.952068 4.187244 11.338778 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976650 2.526551 1.506891 2.481697 17 C 7.237834 4.808632 4.825708 3.916773 4.665460 18 C 6.683510 4.390950 4.276059 3.673053 4.351098 19 C 10.353778 8.949644 8.925086 8.920534 9.277450 20 C 7.387542 5.362550 5.286355 4.937425 5.489193 21 C 8.365396 6.396211 6.523611 6.143409 6.775218 22 C 9.237262 7.470449 7.588001 7.340627 7.892496 23 C 9.237451 7.659372 7.622366 7.539140 7.942410 24 C 8.361374 6.822373 6.597999 6.600064 6.885387 25 C 7.393859 5.630896 5.346538 5.240360 5.574684 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733265 3.583270 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093226 30 C 4.363302 4.385911 3.844229 4.417130 4.635799 31 C 3.673407 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222109 6.635889 7.636987 33 H 1.080384 2.861605 3.594201 4.875567 5.920578 34 H 4.389717 2.661075 1.930695 2.485964 3.081553 35 H 4.913534 2.739265 2.163947 1.091797 2.153539 36 H 8.161044 5.769748 5.885205 4.952577 5.662041 37 H 8.607003 6.548225 6.812041 6.305743 7.047742 38 H 10.069887 8.328729 8.547224 8.269710 8.869807 39 H 8.610271 7.278855 6.939963 7.076447 7.228411 40 H 6.852111 5.148907 4.634680 4.618811 4.803960 41 H 4.024899 3.829149 2.732845 3.865113 3.816756 42 H 5.526595 6.122712 5.430972 6.168526 6.056246 43 H 5.006306 5.062278 4.689683 5.088593 5.346710 44 H 2.723269 1.089737 2.184722 2.814955 4.226702 45 H 3.298486 1.089316 2.176825 2.736658 4.182306 46 H 6.074403 4.221435 2.782926 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763132 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535791 7.381049 28 C 6.127381 8.531598 7.912614 11.871854 8.758440 29 C 6.575979 8.989108 8.555118 12.914870 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482048 7.765374 32 H 6.779014 7.973433 7.071324 8.866946 7.150497 33 H 5.740634 7.649360 7.230130 11.270886 8.083603 34 H 2.445986 4.195748 3.181163 7.097616 3.785462 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021958 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781193 6.924267 42 H 7.639223 10.054426 9.630718 13.933067 10.621335 43 H 6.510206 8.773482 8.659131 13.614187 9.865133 44 H 3.389478 5.162143 5.012130 9.861803 6.124739 45 H 2.567881 3.954257 3.546388 8.108506 4.479398 46 H 2.769445 4.792780 4.198935 8.597073 5.102485 47 H 2.685320 4.465109 4.391719 9.445842 5.586995 48 H 3.436883 5.698992 5.407390 10.257714 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029013 7.928262 6.721064 27 C 8.705566 9.613123 9.370698 8.156619 7.073586 28 C 10.085683 10.994663 10.729916 9.494982 8.434875 29 C 10.841098 11.849039 11.710622 10.531135 9.390516 30 C 10.317588 11.424339 11.447892 10.363320 9.135150 31 C 8.963808 10.093231 10.176065 9.142615 7.883900 32 H 7.917775 8.355861 8.079533 7.322077 6.826706 33 H 9.088049 10.045300 10.103821 9.211413 8.163299 34 H 5.109472 5.999512 5.842555 4.729561 3.542731 35 H 6.797257 8.065740 8.394294 7.543092 6.170716 36 H 2.929106 4.246168 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061022 8.686972 7.420016 6.437873 42 H 11.917882 12.915123 12.748394 11.548520 10.429302 43 H 11.041049 12.199889 12.307099 11.269280 10.008635 44 H 7.079167 8.231558 8.542479 7.773667 6.544815 45 H 5.410668 6.504528 6.799876 6.087496 4.905374 46 H 6.455634 7.444961 7.325069 6.171717 4.940315 47 H 6.781536 7.939880 8.095315 7.133429 5.819756 48 H 7.837392 8.942278 8.944823 7.837689 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632438 5.621131 6.441404 7.202603 7.212391 33 H 3.159439 3.675154 4.079850 4.074800 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332947 9.145107 10.510871 11.152286 10.504652 38 H 10.048689 10.634209 12.017462 12.841775 12.370603 39 H 8.152582 8.197113 9.483137 10.611957 10.585449 40 H 5.907098 6.143075 7.482421 8.487847 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319674 3.649364 4.728940 5.435007 5.218838 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475112 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969387 0.000000 35 H 2.826930 7.126643 4.785350 3.487393 0.000000 36 H 7.859428 8.783222 8.577363 5.236173 5.210872 37 H 9.129112 8.378835 9.263283 5.637383 6.806621 38 H 11.024141 9.108314 10.881037 7.021770 8.932119 39 H 9.440376 7.369177 9.486246 5.014730 8.081936 40 H 7.132107 6.466858 7.583379 2.759715 5.632365 41 H 3.363347 5.283842 4.234979 3.181685 4.520639 42 H 3.383818 7.982206 4.839181 6.933179 6.051494 43 H 2.132395 7.998768 4.107300 6.554534 4.561649 44 H 2.797584 5.158135 2.682899 3.643477 2.564171 45 H 4.097906 4.599055 3.786456 2.557935 3.027847 46 H 4.243009 7.410251 6.252587 2.657550 3.060027 47 H 4.430190 8.593118 6.840828 3.887167 2.515055 48 H 3.071197 7.888892 5.748353 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818539 10.104446 7.357849 5.461408 42 H 11.090582 12.234566 13.913027 11.588409 9.506417 43 H 9.720787 11.144219 13.114242 11.544321 9.240883 44 H 6.057825 7.089700 9.035814 8.288294 6.108081 45 H 4.862748 5.513402 7.320681 6.657460 4.598178 46 H 5.800476 6.886163 8.469144 6.398786 4.061239 47 H 5.352199 6.962523 8.868292 7.552962 5.162347 48 H 6.692195 8.111071 9.929697 8.105346 5.719451 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763450 4.409808 47 H 4.893706 6.871957 5.985336 4.911932 4.828102 48 H 3.557459 5.133456 4.547526 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712964547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000004 -0.000011 0.000013 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2782 396. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000000483 0.000000043 2 9 0.000000281 0.000000915 0.000000530 3 9 -0.000000113 0.000000538 0.000000005 4 8 -0.000000131 -0.000000006 0.000000012 5 7 0.000000382 -0.000000351 0.000000546 6 7 0.000000417 -0.000000200 0.000000235 7 7 0.000001077 -0.000000310 0.000000646 8 7 -0.000000107 -0.000000077 -0.000000201 9 7 -0.000000367 -0.000001904 -0.000000822 10 6 0.000000660 -0.000000579 0.000000392 11 6 0.000000638 -0.000000138 0.000000564 12 6 0.000000387 0.000000116 0.000000325 13 6 0.000000098 0.000000458 0.000000060 14 6 -0.000000093 0.000000466 0.000000128 15 6 -0.000000388 0.000000696 -0.000000149 16 6 -0.000000367 0.000000427 -0.000000172 17 6 -0.000000073 0.000000112 -0.000000082 18 6 -0.000000245 -0.000000207 0.000000053 19 6 -0.000000784 -0.000001302 -0.000001120 20 6 -0.000000229 -0.000000490 -0.000000437 21 6 -0.000000109 -0.000000647 -0.000000283 22 6 0.000000032 -0.000001087 -0.000000529 23 6 -0.000000342 -0.000001217 -0.000000540 24 6 -0.000000512 -0.000001062 -0.000000482 25 6 -0.000000336 -0.000000760 -0.000000459 26 6 0.000000093 0.000000492 0.000000177 27 6 -0.000000145 0.000000476 0.000000157 28 6 -0.000000042 0.000000603 0.000000226 29 6 0.000000119 0.000000932 0.000000291 30 6 0.000000160 0.000001029 0.000000466 31 6 0.000000332 0.000000705 0.000000488 32 1 0.000000677 -0.000000823 0.000000349 33 1 0.000000669 0.000000258 0.000000555 34 1 -0.000000073 -0.000000086 -0.000000163 35 1 0.000000018 0.000000716 0.000000227 36 1 -0.000000092 0.000000037 -0.000000060 37 1 -0.000000074 -0.000000486 -0.000000206 38 1 -0.000000168 -0.000001095 -0.000000534 39 1 -0.000000602 -0.000001173 -0.000000790 40 1 -0.000000454 -0.000000567 -0.000000541 41 1 -0.000000149 0.000000227 -0.000000084 42 1 0.000000095 0.000001079 0.000000377 43 1 0.000000285 0.000001251 0.000000595 44 1 0.000000510 0.000000363 0.000000517 45 1 0.000000382 0.000000014 0.000000254 46 1 -0.000000529 0.000000483 -0.000000304 47 1 -0.000000511 0.000000834 -0.000000195 48 1 -0.000000395 0.000000858 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000535 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 0.000000122 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities 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 56 103 DE= -5.28D-11 DEPred=-1.54D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00109 0.00248 0.00297 0.00403 0.00596 Eigenvalues --- 0.00875 0.00995 0.01211 0.01558 0.01661 Eigenvalues --- 0.01823 0.01964 0.02060 0.02118 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02245 0.02260 0.02265 0.02279 Eigenvalues --- 0.02294 0.02301 0.02333 0.02340 0.02461 Eigenvalues --- 0.02514 0.02728 0.03112 0.03303 0.04383 Eigenvalues --- 0.04724 0.04966 0.05184 0.05469 0.05527 Eigenvalues --- 0.05610 0.05968 0.06704 0.06789 0.07237 Eigenvalues --- 0.07627 0.08503 0.08597 0.09579 0.12551 Eigenvalues --- 0.15230 0.15646 0.15746 0.15819 0.15966 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16029 0.16058 0.16213 0.17287 0.17915 Eigenvalues --- 0.19020 0.19366 0.21253 0.22026 0.22075 Eigenvalues --- 0.22630 0.22850 0.23153 0.23262 0.23739 Eigenvalues --- 0.23929 0.24151 0.24340 0.24743 0.25000 Eigenvalues --- 0.25017 0.25238 0.25788 0.26145 0.26823 Eigenvalues --- 0.28317 0.29167 0.29526 0.30243 0.31152 Eigenvalues --- 0.32726 0.33284 0.34075 0.34579 0.34667 Eigenvalues --- 0.34723 0.34953 0.35056 0.35203 0.35489 Eigenvalues --- 0.35540 0.35577 0.35590 0.35602 0.35684 Eigenvalues --- 0.35852 0.35965 0.36058 0.36333 0.36528 Eigenvalues --- 0.38874 0.40519 0.41433 0.42734 0.43232 Eigenvalues --- 0.43455 0.43939 0.45760 0.46100 0.46620 Eigenvalues --- 0.47198 0.47302 0.47564 0.47842 0.48387 Eigenvalues --- 0.48521 0.48683 0.50401 0.51663 0.52405 Eigenvalues --- 0.52852 0.53153 0.54025 0.55613 0.60029 Eigenvalues --- 0.64023 0.67194 1.31269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.98462241D-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: 0.25038 0.74962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.520783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926598 6.672198 2 9 0 -1.993578 10.817242 2.821829 3 9 0 2.363539 9.382182 -0.058463 4 8 0 1.085031 8.419795 4.465499 5 7 0 1.126390 11.195088 5.090716 6 7 0 2.138369 10.916539 5.943556 7 7 0 2.709312 12.614136 4.570788 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767687 4.254626 11.992270 10 6 0 3.059555 11.790703 5.592822 11 6 0 1.488257 12.206434 4.283104 12 6 0 -0.102291 10.427910 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350359 8.337799 4.372577 15 6 0 -1.366096 7.115843 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193306 7.229898 8.033602 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984734 4.723058 11.280290 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114400 6.372630 10.060454 22 6 0 0.817952 5.811164 10.914694 23 6 0 2.013823 5.303017 10.398435 24 6 0 2.264750 5.363703 9.025165 25 6 0 1.323234 5.924341 8.178951 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738288 0.655710 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796427 10.886761 0.807890 31 6 0 -0.896780 10.445715 2.113908 32 1 0 4.015558 11.841465 6.094866 33 1 0 0.838745 12.610025 3.519902 34 1 0 0.919198 7.979473 5.321643 35 1 0 -2.207797 8.972046 4.139017 36 1 0 -2.743522 7.004425 8.934291 37 1 0 -1.027621 6.783546 10.475238 38 1 0 0.628503 5.771647 11.980928 39 1 0 3.192417 4.969876 8.626562 40 1 0 1.512499 5.966271 7.113621 41 1 0 1.953118 8.681992 2.395794 42 1 0 0.435093 10.851226 -0.970229 43 1 0 -1.586106 11.502912 0.395108 44 1 0 -0.929104 11.081865 4.838011 45 1 0 -0.242576 10.104488 6.144839 46 1 0 -0.482457 6.499392 3.616573 47 1 0 -2.255729 6.510058 3.627332 48 1 0 -1.374947 7.425212 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479500 3.876185 5.597429 2.845147 0.000000 6 N 5.970042 5.179577 6.199128 3.086731 1.352415 7 N 7.663369 5.329621 5.656416 4.499097 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372241 9 N 9.342498 12.663218 13.171319 9.010969 10.137945 10 C 7.248500 5.844671 6.182429 4.066033 2.084225 11 C 6.630727 4.023475 5.252783 3.812413 1.343877 12 C 4.117054 2.997209 5.824926 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698401 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275576 17 C 1.718592 6.330205 9.533031 4.989459 5.950100 18 C 2.540229 6.337080 8.792239 4.087016 5.351445 19 C 8.188027 11.552844 12.274390 7.982237 9.146116 20 C 3.985085 7.619671 9.494322 4.760996 6.050217 21 C 4.700176 8.699630 10.843895 6.077256 7.035194 22 C 6.072748 9.922700 11.642646 6.961926 7.937285 23 C 6.758696 10.191707 11.229809 6.765848 7.979720 24 C 6.291633 9.292783 9.933289 5.614445 7.126065 25 C 4.977398 7.977498 8.994103 4.480375 6.112015 26 C 5.272501 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921644 2.343918 3.605512 4.796239 4.704773 31 C 5.608279 1.357258 4.059555 3.682649 3.676433 32 H 8.034952 6.918924 6.829399 4.790684 3.126245 33 H 6.814261 3.423949 5.054569 4.302655 2.133598 34 H 4.124317 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052370 6.878295 37 H 4.423933 8.705081 11.367134 6.577049 7.286601 38 H 6.769690 10.780651 12.688312 7.981402 8.782746 39 H 7.115331 9.735560 9.776765 5.801505 7.451438 40 H 4.919005 7.365051 7.989463 3.635253 5.619765 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431494 44 H 4.185131 2.295239 6.140511 3.358886 2.074062 45 H 3.535588 3.823143 6.767165 2.724136 2.043196 46 H 4.195036 4.643159 5.469558 2.620237 5.177939 47 H 3.434902 4.389691 6.570527 3.938311 5.960682 48 H 4.593040 3.474048 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426933 0.000000 9 N 9.144546 11.228534 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911955 0.000000 11 C 2.200812 1.319075 5.662724 11.307445 2.087384 12 C 2.438696 3.602768 3.364974 10.019718 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936210 3.180524 10.374209 6.786781 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059953 8.063298 2.302774 7.749628 7.372306 18 C 5.255850 7.376199 1.381629 6.857402 6.558247 19 C 8.219262 10.361582 6.488546 1.157307 9.072182 20 C 5.629150 7.863274 2.467350 5.383864 6.848491 21 C 6.532299 8.778735 3.729625 4.825811 7.706442 22 C 7.247108 9.492251 4.874525 3.504984 8.312761 23 C 7.167503 9.375374 5.086739 2.591423 8.141102 24 C 6.351872 8.521026 4.254074 3.506078 7.329326 25 C 5.530234 7.726151 2.875812 4.827494 6.642069 26 C 4.028885 4.377163 4.428328 11.341603 4.662743 27 C 4.402962 4.488228 5.190650 11.520690 4.788671 28 C 5.485129 5.063762 6.536613 12.836568 5.635141 29 C 6.175032 5.519185 7.206667 13.918822 6.306760 30 C 5.915148 5.425259 6.682980 13.780665 6.211383 31 C 4.909176 4.872597 5.357297 12.556627 5.437317 32 H 2.098146 2.150840 6.352815 9.612542 1.081002 33 H 3.229708 2.145554 6.158303 12.254486 3.146472 34 H 3.240295 5.024778 1.926592 8.153873 4.379514 35 H 5.091815 6.134265 3.316793 10.937736 6.148445 36 H 6.934119 8.957813 3.345121 7.701200 8.231013 37 H 6.902266 9.100714 4.065605 5.629547 8.100285 38 H 8.074619 10.298525 5.830890 3.486540 9.107522 39 H 6.608505 8.667029 4.894245 3.488626 7.466251 40 H 5.125029 7.217512 2.531493 5.640640 6.215321 41 H 4.196920 4.556773 4.942401 10.723180 4.594483 42 H 7.120803 6.243619 8.279354 14.921384 7.130501 43 H 6.708265 6.092761 7.438250 14.686556 6.977193 44 H 3.264805 3.956935 4.075651 10.947806 4.120872 45 H 2.523657 4.182059 2.755785 9.192146 3.748615 46 H 5.638685 6.963333 3.005653 9.656863 6.667037 47 H 6.640035 7.924740 3.473639 10.551811 7.746006 48 H 6.091835 6.952067 4.187237 11.338762 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506891 2.481697 17 C 7.237821 4.808622 4.825704 3.916773 4.665465 18 C 6.683507 4.390950 4.276057 3.673052 4.351095 19 C 10.353790 8.949658 8.925089 8.920532 9.277436 20 C 7.387543 5.362556 5.286356 4.937424 5.489186 21 C 8.365378 6.396202 6.523603 6.143405 6.775214 22 C 9.237250 7.470445 7.587995 7.340624 7.892490 23 C 9.237460 7.659385 7.622369 7.539138 7.942397 24 C 8.361402 6.822400 6.598011 6.600063 6.885369 25 C 7.393886 5.630922 5.346551 5.240360 5.574667 26 C 3.312232 2.515427 1.525467 2.537262 2.998428 27 C 3.733258 3.583269 2.536151 3.621078 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093228 30 C 4.363305 4.385911 3.844229 4.417130 4.635800 31 C 3.673410 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389714 2.661078 1.930696 2.485963 3.081548 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161029 5.769736 5.885200 4.952578 5.662048 37 H 8.606967 6.548201 6.812025 6.305739 7.047744 38 H 10.069864 8.328718 8.547213 8.269706 8.869804 39 H 8.610317 7.278893 6.939982 7.076447 7.228389 40 H 6.852157 5.148949 4.634703 4.618813 4.803937 41 H 4.024889 3.829149 2.732846 3.865114 3.816757 42 H 5.526595 6.122712 5.430972 6.168527 6.056247 43 H 5.006313 5.062278 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074398 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563977 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989106 8.555117 12.914869 9.551436 30 C 5.869776 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860410 6.611952 11.482051 7.765375 32 H 6.779007 7.973408 7.071311 8.866958 7.150491 33 H 5.740633 7.649352 7.230129 11.270898 8.083606 34 H 2.445984 4.195744 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783511 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773479 8.659130 13.614191 9.865133 44 H 3.389479 5.162137 5.012134 9.861820 6.124748 45 H 2.567878 3.954244 3.546388 8.108525 4.479406 46 H 2.769444 4.792785 4.198930 8.597054 5.102475 47 H 2.685321 4.465118 4.391716 9.445824 5.586987 48 H 3.436884 5.698997 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029014 7.928271 6.721074 27 C 8.705556 9.613115 9.370696 8.156626 7.073594 28 C 10.085673 10.994654 10.729913 9.494988 8.434882 29 C 10.841090 11.849032 11.710621 10.531141 9.390523 30 C 10.317581 11.424334 11.447893 10.363329 9.135158 31 C 8.963801 10.093226 10.176067 9.142625 7.883910 32 H 7.917740 8.355834 8.079539 7.322116 6.826740 33 H 9.088036 10.045292 10.103831 9.211438 8.163323 34 H 5.109462 5.999504 5.842555 4.729571 3.542743 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061011 8.686969 7.420022 6.437880 42 H 11.917874 12.915115 12.748393 11.548525 10.429309 43 H 11.041043 12.199885 12.307102 11.269289 10.008643 44 H 7.079162 8.231559 8.542495 7.773695 6.544842 45 H 5.410659 6.504527 6.799893 6.087529 4.905406 46 H 6.455628 7.444951 7.325052 6.171694 4.940293 47 H 6.781537 7.939876 8.095299 7.133405 5.819732 48 H 7.837388 8.942271 8.944810 7.837672 6.554629 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621140 6.441416 7.202616 7.212404 33 H 3.159431 3.675139 4.079834 4.074791 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308961 8.319970 9.601899 10.029280 9.214233 37 H 8.332931 9.145091 10.510855 11.152271 10.504639 38 H 10.048678 10.634196 12.017449 12.841763 12.370594 39 H 8.152598 8.197127 9.483149 10.611969 10.585463 40 H 5.907116 6.143092 7.482437 8.487861 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728943 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969381 0.000000 35 H 2.826930 7.126644 4.785354 3.487392 0.000000 36 H 7.859424 8.783192 8.577353 5.236169 5.210872 37 H 9.129099 8.378775 9.263254 5.637366 6.806618 38 H 11.024132 9.108269 10.881019 7.021758 8.932118 39 H 9.440392 7.369245 9.486286 5.014747 8.081939 40 H 7.132123 6.466921 7.583418 2.759742 5.632368 41 H 3.363346 5.283849 4.234961 3.181685 4.520639 42 H 3.383818 7.982221 4.839172 6.933178 6.051493 43 H 2.132395 7.998781 4.107303 6.554534 4.561648 44 H 2.797582 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557941 3.027845 46 H 4.243010 7.410251 6.252580 2.657544 3.060027 47 H 4.430190 8.593117 6.840826 3.887162 2.515055 48 H 3.071198 7.888895 5.748349 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818522 10.104431 7.357862 5.461427 42 H 11.090580 12.234552 13.913015 11.588420 9.506430 43 H 9.720784 11.144207 13.114234 11.544335 9.240897 44 H 6.057816 7.089681 9.035807 8.288332 6.108120 45 H 4.862732 5.513376 7.320671 6.657504 4.598225 46 H 5.800482 6.886163 8.469137 6.398758 4.061209 47 H 5.352210 6.962533 8.868293 7.552930 5.162312 48 H 6.692202 8.111071 9.929693 8.105325 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388983 6.052363 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911934 4.828101 48 H 3.557459 5.133458 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713494257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 0.000009 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3422 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000000460 0.000000100 2 9 0.000000332 0.000000917 0.000000524 3 9 -0.000000162 0.000000527 0.000000042 4 8 -0.000000050 0.000000014 -0.000000067 5 7 0.000000499 -0.000000054 0.000000370 6 7 0.000000553 -0.000000484 0.000000317 7 7 0.000000738 -0.000000342 0.000000560 8 7 -0.000000200 0.000000016 -0.000000125 9 7 -0.000000480 -0.000001807 -0.000000916 10 6 0.000000688 -0.000000565 0.000000395 11 6 0.000000708 -0.000000022 0.000000567 12 6 0.000000353 0.000000145 0.000000356 13 6 0.000000039 0.000000277 0.000000162 14 6 -0.000000104 0.000000546 0.000000047 15 6 -0.000000407 0.000000686 -0.000000137 16 6 -0.000000016 0.000000259 0.000000067 17 6 -0.000000138 0.000000063 -0.000000061 18 6 -0.000000144 -0.000000111 -0.000000312 19 6 -0.000000475 -0.000001510 -0.000000836 20 6 -0.000000248 -0.000000513 -0.000000315 21 6 -0.000000182 -0.000000706 -0.000000314 22 6 -0.000000233 -0.000001040 -0.000000507 23 6 -0.000000334 -0.000001194 -0.000000638 24 6 -0.000000430 -0.000000987 -0.000000613 25 6 -0.000000346 -0.000000658 -0.000000517 26 6 0.000000060 0.000000520 0.000000220 27 6 -0.000000004 0.000000404 0.000000059 28 6 -0.000000027 0.000000634 0.000000118 29 6 0.000000088 0.000000921 0.000000360 30 6 0.000000236 0.000001013 0.000000463 31 6 0.000000131 0.000000866 0.000000376 32 1 0.000000707 -0.000000861 0.000000346 33 1 0.000000719 0.000000229 0.000000679 34 1 -0.000000128 -0.000000102 -0.000000115 35 1 0.000000009 0.000000752 0.000000218 36 1 -0.000000109 0.000000030 -0.000000080 37 1 -0.000000068 -0.000000596 -0.000000223 38 1 -0.000000193 -0.000001185 -0.000000486 39 1 -0.000000534 -0.000001096 -0.000000771 40 1 -0.000000420 -0.000000502 -0.000000500 41 1 -0.000000145 0.000000184 -0.000000060 42 1 0.000000100 0.000001071 0.000000397 43 1 0.000000319 0.000001251 0.000000624 44 1 0.000000473 0.000000369 0.000000502 45 1 0.000000363 -0.000000011 0.000000307 46 1 -0.000000515 0.000000479 -0.000000295 47 1 -0.000000515 0.000000838 -0.000000192 48 1 -0.000000401 0.000000871 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000031 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities 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 56 104 DE= 5.91D-11 DEPred=-6.52D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 5.76D-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 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00238 0.00289 0.00380 0.00418 0.00603 Eigenvalues --- 0.00875 0.01001 0.01205 0.01562 0.01646 Eigenvalues --- 0.01823 0.01961 0.02068 0.02113 0.02127 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02278 Eigenvalues --- 0.02294 0.02301 0.02332 0.02347 0.02474 Eigenvalues --- 0.02514 0.02725 0.03107 0.03303 0.04345 Eigenvalues --- 0.04744 0.04979 0.05185 0.05430 0.05528 Eigenvalues --- 0.05610 0.05973 0.06703 0.06769 0.07172 Eigenvalues --- 0.07396 0.08514 0.08627 0.09552 0.12395 Eigenvalues --- 0.15261 0.15454 0.15732 0.15821 0.15965 Eigenvalues --- 0.15988 0.15999 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16048 0.16222 0.17308 0.17801 Eigenvalues --- 0.18800 0.19427 0.21293 0.21991 0.22030 Eigenvalues --- 0.22667 0.22932 0.23192 0.23263 0.23736 Eigenvalues --- 0.23886 0.24129 0.24401 0.24726 0.25002 Eigenvalues --- 0.25025 0.25240 0.25790 0.26128 0.26691 Eigenvalues --- 0.27983 0.29182 0.29561 0.30266 0.30669 Eigenvalues --- 0.32739 0.33311 0.34071 0.34558 0.34677 Eigenvalues --- 0.34732 0.34834 0.34958 0.35149 0.35490 Eigenvalues --- 0.35535 0.35578 0.35591 0.35603 0.35672 Eigenvalues --- 0.35860 0.35955 0.36042 0.36343 0.36521 Eigenvalues --- 0.38709 0.40591 0.41233 0.42734 0.42934 Eigenvalues --- 0.43554 0.43757 0.46047 0.46084 0.46491 Eigenvalues --- 0.47053 0.47272 0.47564 0.47715 0.48129 Eigenvalues --- 0.48468 0.48718 0.49848 0.51451 0.52362 Eigenvalues --- 0.52806 0.53012 0.54050 0.55672 0.59871 Eigenvalues --- 0.64040 0.66888 1.30620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.46301191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37749457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 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0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.611707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926579 6.672192 2 9 0 -1.993571 10.817253 2.821838 3 9 0 2.363528 9.382172 -0.058470 4 8 0 1.085028 8.419785 4.465494 5 7 0 1.126402 11.195080 5.090714 6 7 0 2.138387 10.916522 5.943544 7 7 0 2.709324 12.614126 4.570782 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767691 4.254653 11.992282 10 6 0 3.059573 11.790685 5.592809 11 6 0 1.488266 12.206430 4.283106 12 6 0 -0.102282 10.427906 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350362 8.337803 4.372578 15 6 0 -1.366109 7.115850 3.443471 16 6 0 -1.476987 7.878973 5.802320 17 6 0 -2.193313 7.229879 8.033595 18 6 0 -0.873917 7.013861 7.765438 19 6 0 2.984737 4.723080 11.280299 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114418 6.372603 10.060451 22 6 0 0.817937 5.811144 10.914694 23 6 0 2.013825 5.303031 10.398442 24 6 0 2.264766 5.363744 9.025175 25 6 0 1.323249 5.924374 8.178959 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176730 9.297959 1.963408 28 6 0 1.279847 9.738284 0.655707 29 6 0 0.315427 10.527907 0.056547 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896778 10.445722 2.113913 32 1 0 4.015579 11.841441 6.094845 33 1 0 0.838748 12.610028 3.519912 34 1 0 0.919197 7.979468 5.321640 35 1 0 -2.207798 8.972055 4.139023 36 1 0 -2.743531 7.004397 8.934281 37 1 0 -1.027652 6.783492 10.475231 38 1 0 0.628475 5.771606 11.980925 39 1 0 3.192446 4.969943 8.626577 40 1 0 1.512526 5.966324 7.113632 41 1 0 1.953110 8.681981 2.395786 42 1 0 0.435088 10.851230 -0.970227 43 1 0 -1.586103 11.502926 0.395116 44 1 0 -0.929093 11.081864 4.838018 45 1 0 -0.242564 10.104482 6.144842 46 1 0 -0.482473 6.499393 3.616564 47 1 0 -2.255745 6.510069 3.627330 48 1 0 -1.374963 7.425222 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479519 3.876182 5.597430 2.845149 0.000000 6 N 5.970065 5.179574 6.199121 3.086729 1.352415 7 N 7.663389 5.329614 5.656419 4.499102 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372236 9 N 9.342498 12.663211 13.171323 9.010968 10.137928 10 C 7.248523 5.844665 6.182424 4.066034 2.084225 11 C 6.630745 4.023469 5.252790 3.812419 1.343877 12 C 4.117071 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848911 15 C 3.698390 3.805328 5.595534 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275579 17 C 1.718592 6.330211 9.533032 4.989463 5.950116 18 C 2.540229 6.337081 8.792240 4.087018 5.351449 19 C 8.188028 11.552839 12.274394 7.982237 9.146101 20 C 3.985085 7.619669 9.494324 4.760997 6.050214 21 C 4.700175 8.699636 10.843906 6.077267 7.035211 22 C 6.072747 9.922703 11.642656 6.961935 7.937295 23 C 6.758697 10.191702 11.229813 6.765848 7.979708 24 C 6.291635 9.292772 9.933284 5.614434 7.126033 25 C 4.977400 7.977488 8.994097 4.480363 6.111983 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142532 30 C 6.921649 2.343918 3.605512 4.796239 4.704770 31 C 5.608285 1.357258 4.059555 3.682649 3.676430 32 H 8.034976 6.918918 6.829390 4.790683 3.126245 33 H 6.814274 3.423943 5.054584 4.302663 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243084 10.611571 6.052375 6.878314 37 H 4.423931 8.705094 11.367151 6.577068 7.286637 38 H 6.769689 10.780657 12.688327 7.981416 8.782768 39 H 7.115333 9.735544 9.776754 5.801486 7.451389 40 H 4.919009 7.365034 7.989448 3.635225 5.619713 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357144 2.554438 4.505876 5.762696 5.431490 44 H 4.185148 2.295238 6.140514 3.358887 2.074062 45 H 3.535610 3.823143 6.767165 2.724135 2.043197 46 H 4.195025 4.643158 5.469554 2.620238 5.177940 47 H 3.434884 4.389691 6.570524 3.938312 5.960682 48 H 4.593029 3.474046 4.882166 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426931 0.000000 9 N 9.144526 11.228517 7.628648 0.000000 10 C 1.317482 1.358406 5.731766 9.911936 0.000000 11 C 2.200812 1.319075 5.662720 11.307428 2.087384 12 C 2.438696 3.602768 3.364968 10.019703 3.476148 13 C 3.302528 4.417278 2.968437 10.002862 4.296658 14 C 4.614011 5.899769 2.476771 10.046217 5.732267 15 C 5.742558 6.936211 3.180532 10.374224 6.786781 16 C 4.724148 6.439220 1.300447 8.885830 5.993810 17 C 6.059973 8.063315 2.302774 7.749629 7.372327 18 C 5.255857 7.376205 1.381629 6.857402 6.558254 19 C 8.219245 10.361567 6.488547 1.157307 9.072166 20 C 5.629149 7.863274 2.467351 5.383864 6.848492 21 C 6.532324 8.778758 3.729628 4.825811 7.706468 22 C 7.247124 9.492267 4.874527 3.504984 8.312780 23 C 7.167490 9.375364 5.086740 2.591423 8.141091 24 C 6.351832 8.520991 4.254074 3.506079 7.329286 25 C 5.530196 7.726119 2.875811 4.827494 6.642033 26 C 4.028880 4.377162 4.428327 11.341601 4.662739 27 C 4.402955 4.488230 5.190649 11.520691 4.788667 28 C 5.485122 5.063762 6.536613 12.836569 5.635135 29 C 6.175025 5.519182 7.206667 13.918822 6.306753 30 C 5.915142 5.425253 6.682979 13.780662 6.211376 31 C 4.909171 4.872593 5.357296 12.556623 5.437311 32 H 2.098146 2.150840 6.352812 9.612521 1.081002 33 H 3.229708 2.145554 6.158300 12.254471 3.146472 34 H 3.240290 5.024778 1.926592 8.153872 4.379511 35 H 5.091814 6.134263 3.316792 10.937735 6.148444 36 H 6.934144 8.957835 3.345121 7.701200 8.231039 37 H 6.902313 9.100758 4.065608 5.629546 8.100336 38 H 8.074649 10.298555 5.830892 3.486539 9.107556 39 H 6.608442 8.666972 4.894243 3.488627 7.466185 40 H 5.124965 7.217456 2.531490 5.640639 6.215258 41 H 4.196914 4.556779 4.942401 10.723183 4.594481 42 H 7.120795 6.243616 8.279354 14.921384 7.130493 43 H 6.708259 6.092753 7.438249 14.686552 6.977185 44 H 3.264806 3.956933 4.075643 10.947789 4.120872 45 H 2.523659 4.182059 2.755776 9.192128 3.748616 46 H 5.638685 6.963336 3.005664 9.656884 6.667038 47 H 6.640035 7.924741 3.473648 10.551830 7.746006 48 H 6.091833 6.952068 4.187244 11.338778 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237835 4.808633 4.825708 3.916773 4.665459 18 C 6.683510 4.390951 4.276059 3.673053 4.351098 19 C 10.353776 8.949644 8.925086 8.920534 9.277451 20 C 7.387541 5.362551 5.286355 4.937425 5.489193 21 C 8.365396 6.396212 6.523611 6.143409 6.775218 22 C 9.237261 7.470450 7.588001 7.340627 7.892496 23 C 9.237449 7.659373 7.622366 7.539140 7.942410 24 C 8.361371 6.822374 6.597999 6.600064 6.885387 25 C 7.393857 5.630896 5.346538 5.240360 5.574684 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583270 2.536151 3.621077 3.663089 28 C 4.392403 4.718428 3.805988 4.763873 4.652942 29 C 4.696465 5.075807 4.348174 5.118548 5.093226 30 C 4.363303 4.385911 3.844229 4.417130 4.635799 31 C 3.673408 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222109 6.635888 7.636987 33 H 1.080384 2.861606 3.594200 4.875567 5.920577 34 H 4.389715 2.661075 1.930695 2.485965 3.081554 35 H 4.913535 2.739264 2.163947 1.091797 2.153539 36 H 8.161046 5.769750 5.885205 4.952577 5.662041 37 H 8.607004 6.548226 6.812041 6.305743 7.047742 38 H 10.069887 8.328730 8.547224 8.269710 8.869807 39 H 8.610268 7.278856 6.939963 7.076447 7.228411 40 H 6.852108 5.148907 4.634680 4.618811 4.803960 41 H 4.024897 3.829149 2.732846 3.865113 3.816756 42 H 5.526595 6.122712 5.430972 6.168526 6.056245 43 H 5.006308 5.062278 4.689683 5.088593 5.346709 44 H 2.723270 1.089737 2.184722 2.814955 4.226702 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074401 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535790 7.381049 28 C 6.127381 8.531599 7.912613 11.871853 8.758440 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217961 7.963217 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482048 7.765374 32 H 6.779012 7.973431 7.071321 8.866941 7.150494 33 H 5.740635 7.649362 7.230131 11.270884 8.083603 34 H 2.445986 4.195748 3.181163 7.097615 3.785462 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742191 2.723910 4.581779 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781192 6.924267 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773482 8.659131 13.614187 9.865133 44 H 3.389480 5.162146 5.012133 9.861804 6.124741 45 H 2.567881 3.954258 3.546389 8.108507 4.479399 46 H 2.769445 4.792780 4.198935 8.597073 5.102486 47 H 2.685320 4.465108 4.391719 9.445842 5.586995 48 H 3.436883 5.698992 5.407390 10.257714 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029013 7.928262 6.721064 27 C 8.705566 9.613123 9.370698 8.156619 7.073586 28 C 10.085683 10.994663 10.729915 9.494981 8.434875 29 C 10.841098 11.849039 11.710622 10.531135 9.390516 30 C 10.317588 11.424339 11.447892 10.363320 9.135150 31 C 8.963808 10.093231 10.176065 9.142615 7.883900 32 H 7.917771 8.355857 8.079528 7.322072 6.826701 33 H 9.088050 10.045300 10.103820 9.211411 8.163297 34 H 5.109472 5.999512 5.842554 4.729561 3.542730 35 H 6.797257 8.065740 8.394293 7.543092 6.170716 36 H 2.929106 4.246169 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061022 8.686972 7.420015 6.437872 42 H 11.917882 12.915123 12.748394 11.548519 10.429302 43 H 11.041049 12.199889 12.307099 11.269280 10.008635 44 H 7.079169 8.231561 8.542481 7.773668 6.544817 45 H 5.410669 6.504530 6.799878 6.087498 4.905375 46 H 6.455635 7.444962 7.325070 6.171718 4.940316 47 H 6.781536 7.939880 8.095315 7.133430 5.819756 48 H 7.837392 8.942278 8.944823 7.837690 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621133 6.441407 7.202606 7.212395 33 H 3.159438 3.675151 4.079847 4.074799 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045191 4.093227 36 H 7.308965 8.319972 9.601900 10.029282 9.214237 37 H 8.332947 9.145107 10.510871 11.152286 10.504653 38 H 10.048689 10.634209 12.017462 12.841775 12.370604 39 H 8.152582 8.197112 9.483137 10.611956 10.585449 40 H 5.907097 6.143074 7.482421 8.487846 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649363 4.728939 5.435006 5.218836 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010017 4.969384 0.000000 35 H 2.826930 7.126643 4.785351 3.487393 0.000000 36 H 7.859429 8.783220 8.577366 5.236173 5.210872 37 H 9.129113 8.378831 9.263284 5.637383 6.806621 38 H 11.024141 9.108310 10.881037 7.021770 8.932119 39 H 9.440376 7.369172 9.486243 5.014730 8.081936 40 H 7.132106 6.466854 7.583376 2.759714 5.632365 41 H 3.363347 5.283844 4.234975 3.181685 4.520639 42 H 3.383818 7.982210 4.839180 6.933179 6.051494 43 H 2.132395 7.998771 4.107301 6.554534 4.561650 44 H 2.797583 5.158135 2.682900 3.643477 2.564171 45 H 4.097905 4.599055 3.786456 2.557936 3.027845 46 H 4.243008 7.410251 6.252585 2.657552 3.060027 47 H 4.430190 8.593117 6.840827 3.887168 2.515055 48 H 3.071196 7.888893 5.748352 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818539 10.104446 7.357848 5.461408 42 H 11.090582 12.234566 13.913027 11.588408 9.506416 43 H 9.720788 11.144220 13.114242 11.544320 9.240883 44 H 6.057828 7.089702 9.035816 8.288295 6.108082 45 H 4.862750 5.513403 7.320683 6.657462 4.598179 46 H 5.800476 6.886163 8.469145 6.398787 4.061240 47 H 5.352197 6.962523 8.868292 7.552963 5.162347 48 H 6.692195 8.111071 9.929697 8.105347 5.719452 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388979 6.052360 4.763450 4.409808 47 H 4.893707 6.871957 5.985336 4.911932 4.828102 48 H 3.557459 5.133455 4.547525 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712981541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 -0.000009 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 0.000000482 0.000000050 2 9 0.000000277 0.000000915 0.000000522 3 9 -0.000000129 0.000000542 0.000000016 4 8 -0.000000150 0.000000027 0.000000002 5 7 0.000000479 -0.000000231 0.000000450 6 7 0.000000456 -0.000000321 0.000000287 7 7 0.000000881 -0.000000325 0.000000579 8 7 -0.000000084 -0.000000103 -0.000000198 9 7 -0.000000559 -0.000001790 -0.000000995 10 6 0.000000656 -0.000000590 0.000000420 11 6 0.000000681 -0.000000048 0.000000555 12 6 0.000000360 0.000000110 0.000000340 13 6 0.000000121 0.000000392 0.000000061 14 6 -0.000000103 0.000000453 0.000000133 15 6 -0.000000376 0.000000703 -0.000000144 16 6 -0.000000409 0.000000466 -0.000000194 17 6 -0.000000075 0.000000119 -0.000000081 18 6 -0.000000232 -0.000000224 0.000000076 19 6 -0.000000177 -0.000001663 -0.000000567 20 6 -0.000000213 -0.000000502 -0.000000371 21 6 -0.000000146 -0.000000620 -0.000000413 22 6 -0.000000313 -0.000000941 -0.000000433 23 6 -0.000000494 -0.000001127 -0.000000696 24 6 -0.000000456 -0.000001035 -0.000000835 25 6 -0.000000443 -0.000000698 -0.000000478 26 6 0.000000091 0.000000508 0.000000173 27 6 -0.000000143 0.000000474 0.000000152 28 6 -0.000000008 0.000000595 0.000000207 29 6 0.000000103 0.000000935 0.000000304 30 6 0.000000155 0.000001028 0.000000481 31 6 0.000000331 0.000000722 0.000000467 32 1 0.000000702 -0.000000833 0.000000360 33 1 0.000000700 0.000000225 0.000000614 34 1 -0.000000087 -0.000000090 -0.000000169 35 1 0.000000022 0.000000711 0.000000228 36 1 -0.000000084 0.000000043 -0.000000074 37 1 -0.000000037 -0.000000511 -0.000000208 38 1 -0.000000141 -0.000001123 -0.000000466 39 1 -0.000000540 -0.000001199 -0.000000769 40 1 -0.000000441 -0.000000569 -0.000000516 41 1 -0.000000147 0.000000222 -0.000000080 42 1 0.000000098 0.000001079 0.000000374 43 1 0.000000291 0.000001249 0.000000596 44 1 0.000000508 0.000000358 0.000000521 45 1 0.000000377 0.000000013 0.000000287 46 1 -0.000000528 0.000000480 -0.000000305 47 1 -0.000000512 0.000000833 -0.000000195 48 1 -0.000000396 0.000000859 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000107 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities 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 56 105 DE= -3.41D-11 DEPred=-8.61D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00136 0.00245 0.00298 0.00395 0.00606 Eigenvalues --- 0.00873 0.01000 0.01213 0.01563 0.01657 Eigenvalues --- 0.01822 0.01965 0.02065 0.02118 0.02130 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02245 0.02260 0.02265 0.02278 Eigenvalues --- 0.02294 0.02300 0.02334 0.02339 0.02466 Eigenvalues --- 0.02513 0.02728 0.03113 0.03306 0.04382 Eigenvalues --- 0.04711 0.04962 0.05185 0.05479 0.05525 Eigenvalues --- 0.05611 0.05959 0.06697 0.06798 0.07248 Eigenvalues --- 0.07485 0.08491 0.08596 0.09562 0.12550 Eigenvalues --- 0.15127 0.15611 0.15730 0.15817 0.15969 Eigenvalues --- 0.15990 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16053 0.16212 0.17267 0.17907 Eigenvalues --- 0.19031 0.19392 0.21255 0.22025 0.22072 Eigenvalues --- 0.22638 0.22849 0.23174 0.23220 0.23731 Eigenvalues --- 0.24058 0.24177 0.24389 0.24743 0.24998 Eigenvalues --- 0.25028 0.25235 0.25784 0.26184 0.26853 Eigenvalues --- 0.28355 0.29152 0.29546 0.30243 0.31137 Eigenvalues --- 0.32751 0.33279 0.34107 0.34585 0.34660 Eigenvalues --- 0.34726 0.34958 0.35036 0.35225 0.35497 Eigenvalues --- 0.35541 0.35579 0.35590 0.35604 0.35684 Eigenvalues --- 0.35853 0.35981 0.36057 0.36353 0.36546 Eigenvalues --- 0.38797 0.40649 0.41315 0.42758 0.43072 Eigenvalues --- 0.43477 0.43805 0.45919 0.46102 0.46588 Eigenvalues --- 0.47228 0.47332 0.47537 0.47925 0.48332 Eigenvalues --- 0.48454 0.48718 0.50366 0.51633 0.52332 Eigenvalues --- 0.52877 0.53147 0.54032 0.55648 0.60016 Eigenvalues --- 0.64032 0.66990 1.30847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.27685201D-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: 0.21805 0.78195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 -0.00000 0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A70 2.09041 0.00000 -0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 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0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.584655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926594 6.672197 2 9 0 -1.993576 10.817244 2.821831 3 9 0 2.363537 9.382179 -0.058465 4 8 0 1.085030 8.419793 4.465498 5 7 0 1.126392 11.195087 5.090715 6 7 0 2.138373 10.916536 5.943553 7 7 0 2.709314 12.614135 4.570786 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767687 4.254630 11.992273 10 6 0 3.059559 11.790700 5.592818 11 6 0 1.488258 12.206434 4.283104 12 6 0 -0.102289 10.427909 5.114147 13 6 0 -0.055353 9.191509 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366098 7.115844 3.443473 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193308 7.229894 8.033600 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984734 4.723062 11.280292 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114404 6.372624 10.060453 22 6 0 0.817949 5.811159 10.914694 23 6 0 2.013823 5.303019 10.398437 24 6 0 2.264753 5.363712 9.025167 25 6 0 1.323238 5.924348 8.178953 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297963 1.963411 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315430 10.527904 0.056546 30 6 0 -0.796427 10.886762 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015562 11.841461 6.094860 33 1 0 0.838745 12.610026 3.519904 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972048 4.139018 36 1 0 -2.743524 7.004419 8.934289 37 1 0 -1.027628 6.783534 10.475237 38 1 0 0.628496 5.771637 11.980928 39 1 0 3.192423 4.969891 8.626565 40 1 0 1.512505 5.966283 7.113624 41 1 0 1.953117 8.681989 2.395792 42 1 0 0.435092 10.851226 -0.970228 43 1 0 -1.586105 11.502915 0.395110 44 1 0 -0.929101 11.081864 4.838013 45 1 0 -0.242573 10.104487 6.144840 46 1 0 -0.482460 6.499392 3.616571 47 1 0 -2.255733 6.510061 3.627332 48 1 0 -1.374950 7.425214 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479504 3.876185 5.597429 2.845147 0.000000 6 N 5.970047 5.179577 6.199126 3.086730 1.352415 7 N 7.663374 5.329619 5.656417 4.499098 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372241 9 N 9.342498 12.663217 13.171320 9.010969 10.137942 10 C 7.248505 5.844669 6.182428 4.066033 2.084225 11 C 6.630731 4.023474 5.252785 3.812415 1.343877 12 C 4.117058 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698399 3.805329 5.595536 2.958521 5.056297 16 C 1.734963 4.217062 7.166452 2.939982 4.275577 17 C 1.718592 6.330207 9.533031 4.989460 5.950104 18 C 2.540229 6.337081 8.792239 4.087016 5.351446 19 C 8.188028 11.552843 12.274391 7.982237 9.146114 20 C 3.985085 7.619670 9.494322 4.760996 6.050217 21 C 4.700176 8.699632 10.843898 6.077258 7.035199 22 C 6.072748 9.922701 11.642648 6.961928 7.937288 23 C 6.758696 10.191706 11.229810 6.765848 7.979718 24 C 6.291633 9.292780 9.933288 5.614442 7.126059 25 C 4.977398 7.977496 8.994102 4.480372 6.112008 26 C 5.272502 2.370360 3.620481 2.359772 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704772 31 C 5.608280 1.357258 4.059555 3.682649 3.676433 32 H 8.034958 6.918922 6.829397 4.790684 3.126245 33 H 6.814263 3.423947 5.054573 4.302657 2.133598 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243079 10.611570 6.052371 6.878299 37 H 4.423932 8.705084 11.367138 6.577053 7.286609 38 H 6.769690 10.780652 12.688315 7.981406 8.782752 39 H 7.115332 9.735557 9.776762 5.801501 7.451428 40 H 4.919006 7.365047 7.989459 3.635247 5.619754 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109924 43 H 7.357140 2.554438 4.505876 5.762696 5.431493 44 H 4.185134 2.295239 6.140512 3.358886 2.074062 45 H 3.535593 3.823143 6.767165 2.724135 2.043197 46 H 4.195034 4.643159 5.469557 2.620237 5.177939 47 H 3.434899 4.389691 6.570526 3.938311 5.960682 48 H 4.593038 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426933 0.000000 9 N 9.144543 11.228532 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911953 0.000000 11 C 2.200812 1.319075 5.662724 11.307442 2.087384 12 C 2.438696 3.602768 3.364973 10.019716 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936210 3.180526 10.374212 6.786781 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059958 8.063302 2.302774 7.749628 7.372311 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219260 10.361581 6.488546 1.157307 9.072181 20 C 5.629150 7.863275 2.467350 5.383864 6.848493 21 C 6.532306 8.778741 3.729626 4.825811 7.706449 22 C 7.247113 9.492256 4.874525 3.504984 8.312767 23 C 7.167501 9.375373 5.086739 2.591423 8.141101 24 C 6.351864 8.521020 4.254074 3.506078 7.329319 25 C 5.530226 7.726145 2.875812 4.827494 6.642062 26 C 4.028884 4.377163 4.428328 11.341603 4.662742 27 C 4.402960 4.488229 5.190650 11.520691 4.788670 28 C 5.485127 5.063762 6.536613 12.836568 5.635140 29 C 6.175030 5.519185 7.206667 13.918822 6.306758 30 C 5.915147 5.425257 6.682980 13.780664 6.211381 31 C 4.909174 4.872596 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352815 9.612539 1.081002 33 H 3.229708 2.145554 6.158303 12.254484 3.146472 34 H 3.240294 5.024779 1.926592 8.153873 4.379514 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934124 8.957818 3.345121 7.701200 8.231019 37 H 6.902277 9.100724 4.065605 5.629547 8.100297 38 H 8.074627 10.298533 5.830890 3.486540 9.107531 39 H 6.608492 8.667018 4.894244 3.488627 7.466238 40 H 5.125016 7.217500 2.531492 5.640640 6.215308 41 H 4.196918 4.556775 4.942401 10.723181 4.594482 42 H 7.120801 6.243619 8.279354 14.921384 7.130499 43 H 6.708264 6.092759 7.438250 14.686556 6.977191 44 H 3.264805 3.956934 4.075649 10.947803 4.120872 45 H 2.523657 4.182059 2.755783 9.192143 3.748615 46 H 5.638685 6.963334 3.005655 9.656867 6.667037 47 H 6.640035 7.924740 3.473641 10.551815 7.746006 48 H 6.091835 6.952067 4.187239 11.338765 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825705 3.916773 4.665463 18 C 6.683508 4.390950 4.276058 3.673052 4.351095 19 C 10.353788 8.949656 8.925089 8.920532 9.277439 20 C 7.387543 5.362555 5.286355 4.937424 5.489187 21 C 8.365383 6.396205 6.523605 6.143406 6.775215 22 C 9.237253 7.470446 7.587997 7.340625 7.892491 23 C 9.237459 7.659383 7.622368 7.539138 7.942400 24 C 8.361397 6.822394 6.598008 6.600063 6.885373 25 C 7.393881 5.630917 5.346548 5.240359 5.574671 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733259 3.583269 2.536151 3.621077 3.663090 28 C 4.392400 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635800 31 C 3.673410 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635889 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389715 2.661077 1.930696 2.485963 3.081549 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161033 5.769739 5.885201 4.952577 5.662046 37 H 8.606976 6.548207 6.812029 6.305740 7.047743 38 H 10.069870 8.328721 8.547216 8.269707 8.869804 39 H 8.610307 7.278885 6.939978 7.076447 7.228393 40 H 6.852147 5.148940 4.634698 4.618812 4.803941 41 H 4.024891 3.829149 2.732846 3.865113 3.816757 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006311 5.062278 4.689683 5.088593 5.346710 44 H 2.723272 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871852 8.758438 29 C 6.575979 8.989106 8.555117 12.914869 9.551436 30 C 5.869776 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779008 7.973414 7.071314 8.866956 7.150493 33 H 5.740634 7.649354 7.230130 11.270896 8.083606 34 H 2.445984 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162138 5.012133 9.861817 6.124746 45 H 2.567878 3.954247 3.546389 8.108521 4.479405 46 H 2.769444 4.792784 4.198931 8.597058 5.102477 47 H 2.685321 4.465116 4.391717 9.445828 5.586988 48 H 3.436884 5.698996 5.407387 10.257702 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928269 6.721072 27 C 8.705559 9.613117 9.370697 8.156625 7.073592 28 C 10.085676 10.994656 10.729914 9.494986 8.434880 29 C 10.841092 11.849033 11.710622 10.531140 9.390521 30 C 10.317583 11.424335 11.447893 10.363327 9.135156 31 C 8.963803 10.093227 10.176067 9.142623 7.883908 32 H 7.917748 8.355841 8.079539 7.322108 6.826733 33 H 9.088040 10.045295 10.103829 9.211433 8.163318 34 H 5.109464 5.999505 5.842555 4.729569 3.542740 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267699 9.061014 8.686970 7.420020 6.437878 42 H 11.917876 12.915117 12.748393 11.548524 10.429307 43 H 11.041044 12.199886 12.307101 11.269287 10.008641 44 H 7.079164 8.231560 8.542492 7.773689 6.544837 45 H 5.410662 6.504528 6.799890 6.087522 4.905399 46 H 6.455629 7.444953 7.325055 6.171698 4.940298 47 H 6.781536 7.939876 8.095302 7.133410 5.819737 48 H 7.837389 8.942272 8.944813 7.837676 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441414 7.202614 7.212401 33 H 3.159433 3.675142 4.079838 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308961 8.319971 9.601899 10.029280 9.214234 37 H 8.332935 9.145094 10.510859 11.152275 10.504642 38 H 10.048681 10.634199 12.017452 12.841766 12.370597 39 H 8.152594 8.197124 9.483146 10.611966 10.585460 40 H 5.907112 6.143088 7.482433 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859425 8.783198 8.577356 5.236169 5.210872 37 H 9.129102 8.378788 9.263261 5.637370 6.806619 38 H 11.024134 9.108280 10.881024 7.021761 8.932118 39 H 9.440388 7.369231 9.486277 5.014743 8.081938 40 H 7.132119 6.466907 7.583410 2.759736 5.632367 41 H 3.363347 5.283848 4.234965 3.181685 4.520639 42 H 3.383818 7.982218 4.839174 6.933178 6.051493 43 H 2.132395 7.998778 4.107303 6.554534 4.561649 44 H 2.797583 5.158134 2.682903 3.643480 2.564173 45 H 4.097905 4.599053 3.786457 2.557940 3.027845 46 H 4.243010 7.410251 6.252581 2.657545 3.060027 47 H 4.430190 8.593117 6.840826 3.887163 2.515055 48 H 3.071197 7.888895 5.748350 3.758131 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818526 10.104434 7.357859 5.461423 42 H 11.090581 12.234555 13.913018 11.588417 9.506427 43 H 9.720785 11.144210 13.114236 11.544332 9.240894 44 H 6.057818 7.089686 9.035810 8.288324 6.108111 45 H 4.862736 5.513382 7.320674 6.657495 4.598215 46 H 5.800481 6.886163 8.469138 6.398764 4.061215 47 H 5.352208 6.962531 8.868293 7.552937 5.162320 48 H 6.692200 8.111071 9.929693 8.105329 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763450 4.409807 47 H 4.893708 6.871958 5.985336 4.911933 4.828101 48 H 3.557459 5.133457 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713161116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000007 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2850 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000466 0.000000089 2 9 0.000000318 0.000000921 0.000000525 3 9 -0.000000154 0.000000527 0.000000034 4 8 -0.000000075 0.000000017 -0.000000062 5 7 0.000000506 -0.000000125 0.000000424 6 7 0.000000511 -0.000000438 0.000000285 7 7 0.000000814 -0.000000334 0.000000582 8 7 -0.000000198 -0.000000002 -0.000000097 9 7 -0.000000508 -0.000001792 -0.000000943 10 6 0.000000667 -0.000000571 0.000000383 11 6 0.000000670 -0.000000035 0.000000570 12 6 0.000000377 0.000000154 0.000000355 13 6 0.000000060 0.000000310 0.000000147 14 6 -0.000000101 0.000000533 0.000000050 15 6 -0.000000401 0.000000685 -0.000000141 16 6 -0.000000052 0.000000285 0.000000031 17 6 -0.000000103 0.000000059 -0.000000064 18 6 -0.000000140 -0.000000128 -0.000000271 19 6 -0.000000371 -0.000001570 -0.000000743 20 6 -0.000000247 -0.000000507 -0.000000340 21 6 -0.000000173 -0.000000700 -0.000000349 22 6 -0.000000268 -0.000001022 -0.000000480 23 6 -0.000000389 -0.000001165 -0.000000669 24 6 -0.000000430 -0.000000984 -0.000000680 25 6 -0.000000380 -0.000000651 -0.000000501 26 6 0.000000073 0.000000511 0.000000215 27 6 -0.000000032 0.000000417 0.000000073 28 6 -0.000000031 0.000000630 0.000000138 29 6 0.000000094 0.000000921 0.000000350 30 6 0.000000222 0.000001021 0.000000458 31 6 0.000000171 0.000000836 0.000000396 32 1 0.000000706 -0.000000858 0.000000347 33 1 0.000000705 0.000000237 0.000000654 34 1 -0.000000125 -0.000000098 -0.000000124 35 1 0.000000009 0.000000746 0.000000221 36 1 -0.000000111 0.000000031 -0.000000080 37 1 -0.000000067 -0.000000588 -0.000000217 38 1 -0.000000182 -0.000001181 -0.000000481 39 1 -0.000000526 -0.000001110 -0.000000766 40 1 -0.000000420 -0.000000511 -0.000000494 41 1 -0.000000147 0.000000189 -0.000000065 42 1 0.000000099 0.000001073 0.000000393 43 1 0.000000313 0.000001253 0.000000620 44 1 0.000000483 0.000000362 0.000000506 45 1 0.000000362 -0.000000002 0.000000299 46 1 -0.000000517 0.000000480 -0.000000296 47 1 -0.000000517 0.000000837 -0.000000192 48 1 -0.000000401 0.000000870 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities 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 56 106 DE= 9.55D-12 DEPred=-4.58D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00234 0.00287 0.00373 0.00414 0.00612 Eigenvalues --- 0.00873 0.01009 0.01200 0.01569 0.01647 Eigenvalues --- 0.01823 0.01962 0.02071 0.02116 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02333 0.02347 0.02475 Eigenvalues --- 0.02513 0.02735 0.03107 0.03309 0.04348 Eigenvalues --- 0.04731 0.04986 0.05184 0.05417 0.05527 Eigenvalues --- 0.05609 0.05973 0.06685 0.06770 0.07159 Eigenvalues --- 0.07404 0.08513 0.08618 0.09543 0.12441 Eigenvalues --- 0.15262 0.15458 0.15728 0.15818 0.15967 Eigenvalues --- 0.15981 0.15999 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16050 0.16214 0.17267 0.17826 Eigenvalues --- 0.18874 0.19423 0.21309 0.22017 0.22045 Eigenvalues --- 0.22711 0.22918 0.23196 0.23237 0.23732 Eigenvalues --- 0.24025 0.24109 0.24502 0.24744 0.24999 Eigenvalues --- 0.25049 0.25236 0.25789 0.26174 0.26699 Eigenvalues --- 0.28188 0.29174 0.29555 0.30252 0.30731 Eigenvalues --- 0.32742 0.33318 0.34135 0.34563 0.34670 Eigenvalues --- 0.34736 0.34856 0.34939 0.35153 0.35492 Eigenvalues --- 0.35535 0.35578 0.35592 0.35602 0.35674 Eigenvalues --- 0.35857 0.35955 0.36041 0.36358 0.36561 Eigenvalues --- 0.38743 0.40483 0.41118 0.42736 0.42861 Eigenvalues --- 0.43436 0.43748 0.46064 0.46089 0.46546 Eigenvalues --- 0.47070 0.47262 0.47537 0.47717 0.48152 Eigenvalues --- 0.48488 0.48750 0.49811 0.51499 0.52304 Eigenvalues --- 0.52791 0.53012 0.54032 0.55692 0.59860 Eigenvalues --- 0.64059 0.67015 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.24879033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34068426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.177529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926581 6.672193 2 9 0 -1.993573 10.817251 2.821836 3 9 0 2.363530 9.382174 -0.058469 4 8 0 1.085028 8.419787 4.465495 5 7 0 1.126400 11.195081 5.090715 6 7 0 2.138383 10.916525 5.943548 7 7 0 2.709324 12.614125 4.570785 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767691 4.254649 11.992280 10 6 0 3.059569 11.790687 5.592813 11 6 0 1.488266 12.206429 4.283106 12 6 0 -0.102284 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337803 4.372578 15 6 0 -1.366107 7.115849 3.443471 16 6 0 -1.476986 7.878973 5.802320 17 6 0 -2.193312 7.229881 8.033596 18 6 0 -0.873916 7.013862 7.765438 19 6 0 2.984737 4.723077 11.280298 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114414 6.372608 10.060451 22 6 0 0.817940 5.811148 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264764 5.363738 9.025173 25 6 0 1.323247 5.924369 8.178957 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963408 28 6 0 1.279848 9.738284 0.655707 29 6 0 0.315428 10.527906 0.056547 30 6 0 -0.796427 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015575 11.841443 6.094852 33 1 0 0.838751 12.610026 3.519909 34 1 0 0.919196 7.979470 5.321641 35 1 0 -2.207798 8.972054 4.139022 36 1 0 -2.743530 7.004401 8.934282 37 1 0 -1.027647 6.783501 10.475232 38 1 0 0.628480 5.771613 11.980926 39 1 0 3.192442 4.969933 8.626574 40 1 0 1.512522 5.966316 7.113630 41 1 0 1.953111 8.681983 2.395788 42 1 0 0.435089 10.851228 -0.970228 43 1 0 -1.586104 11.502923 0.395114 44 1 0 -0.929095 11.081865 4.838016 45 1 0 -0.242567 10.104484 6.144841 46 1 0 -0.482471 6.499394 3.616565 47 1 0 -2.255743 6.510068 3.627331 48 1 0 -1.374961 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479516 3.876184 5.597430 2.845148 0.000000 6 N 5.970060 5.179576 6.199124 3.086729 1.352415 7 N 7.663386 5.329617 5.656419 4.499099 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372236 9 N 9.342498 12.663213 13.171322 9.010968 10.137929 10 C 7.248518 5.844668 6.182427 4.066033 2.084225 11 C 6.630743 4.023472 5.252788 3.812417 1.343877 12 C 4.117069 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698391 3.805328 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533031 4.989463 5.950113 18 C 2.540229 6.337081 8.792239 4.087017 5.351448 19 C 8.188028 11.552840 12.274393 7.982237 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050214 21 C 4.700175 8.699635 10.843904 6.077265 7.035207 22 C 6.072747 9.922703 11.642654 6.961933 7.937293 23 C 6.758697 10.191703 11.229812 6.765847 7.979708 24 C 6.291634 9.292773 9.933285 5.614436 7.126037 25 C 4.977399 7.977489 8.994098 4.480364 6.111987 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921649 2.343918 3.605512 4.796239 4.704772 31 C 5.608284 1.357258 4.059555 3.682649 3.676432 32 H 8.034971 6.918921 6.829394 4.790683 3.126245 33 H 6.814274 3.423946 5.054579 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243084 10.611571 6.052374 6.878311 37 H 4.423931 8.705092 11.367148 6.577064 7.286630 38 H 6.769689 10.780656 12.688324 7.981414 8.782763 39 H 7.115333 9.735546 9.776755 5.801489 7.451395 40 H 4.919008 7.365037 7.989450 3.635230 5.619720 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431492 44 H 4.185147 2.295238 6.140513 3.358886 2.074062 45 H 3.535606 3.823143 6.767166 2.724136 2.043197 46 H 4.195026 4.643158 5.469554 2.620238 5.177940 47 H 3.434886 4.389690 6.570525 3.938312 5.960682 48 H 4.593030 3.474046 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144528 11.228516 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911936 0.000000 11 C 2.200812 1.319075 5.662720 11.307429 2.087384 12 C 2.438696 3.602768 3.364969 10.019706 3.476148 13 C 3.302529 4.417278 2.968437 10.002863 4.296658 14 C 4.614011 5.899769 2.476771 10.046217 5.732267 15 C 5.742558 6.936211 3.180531 10.374222 6.786781 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059969 8.063311 2.302774 7.749629 7.372322 18 C 5.255854 7.376203 1.381629 6.857402 6.558251 19 C 8.219246 10.361567 6.488547 1.157307 9.072165 20 C 5.629147 7.863272 2.467351 5.383864 6.848489 21 C 6.532317 8.778752 3.729627 4.825811 7.706461 22 C 7.247119 9.492261 4.874526 3.504984 8.312773 23 C 7.167490 9.375362 5.086740 2.591423 8.141089 24 C 6.351836 8.520994 4.254074 3.506079 7.329289 25 C 5.530200 7.726122 2.875811 4.827494 6.642036 26 C 4.028882 4.377163 4.428327 11.341602 4.662741 27 C 4.402958 4.488230 5.190649 11.520691 4.788669 28 C 5.485125 5.063763 6.536613 12.836569 5.635138 29 C 6.175029 5.519184 7.206667 13.918822 6.306757 30 C 5.915145 5.425256 6.682979 13.780662 6.211380 31 C 4.909173 4.872595 5.357296 12.556624 5.437314 32 H 2.098146 2.150840 6.352810 9.612520 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240290 5.024776 1.926592 8.153872 4.379510 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934138 8.957831 3.345121 7.701200 8.231033 37 H 6.902303 9.100749 4.065608 5.629547 8.100324 38 H 8.074642 10.298547 5.830892 3.486539 9.107547 39 H 6.608451 8.666978 4.894243 3.488627 7.466193 40 H 5.124974 7.217463 2.531491 5.640639 6.215266 41 H 4.196917 4.556777 4.942401 10.723182 4.594482 42 H 7.120799 6.243619 8.279354 14.921384 7.130497 43 H 6.708262 6.092757 7.438249 14.686553 6.977189 44 H 3.264806 3.956934 4.075645 10.947792 4.120872 45 H 2.523658 4.182059 2.755778 9.192132 3.748616 46 H 5.638685 6.963335 3.005662 9.656881 6.667037 47 H 6.640035 7.924741 3.473646 10.551827 7.746006 48 H 6.091834 6.952068 4.187243 11.338776 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237833 4.808632 4.825708 3.916773 4.665460 18 C 6.683509 4.390951 4.276059 3.673053 4.351097 19 C 10.353776 8.949647 8.925086 8.920534 9.277449 20 C 7.387540 5.362552 5.286355 4.937425 5.489192 21 C 8.365392 6.396211 6.523610 6.143408 6.775217 22 C 9.237257 7.470449 7.588000 7.340627 7.892495 23 C 9.237449 7.659375 7.622366 7.539139 7.942408 24 C 8.361374 6.822378 6.598001 6.600064 6.885384 25 C 7.393860 5.630901 5.346540 5.240360 5.574682 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733262 3.583270 2.536151 3.621077 3.663089 28 C 4.392402 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389713 2.661075 1.930695 2.485964 3.081554 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161044 5.769748 5.885205 4.952577 5.662041 37 H 8.606997 6.548222 6.812038 6.305743 7.047742 38 H 10.069882 8.328728 8.547222 8.269710 8.869807 39 H 8.610273 7.278862 6.939966 7.076447 7.228408 40 H 6.852114 5.148914 4.634684 4.618812 4.803957 41 H 4.024894 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056245 43 H 5.006311 5.062278 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535790 7.381049 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779010 7.973425 7.071316 8.866939 7.150489 33 H 5.740635 7.649362 7.230131 11.270885 8.083603 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773482 8.659131 13.614188 9.865133 44 H 3.389481 5.162146 5.012134 9.861808 6.124743 45 H 2.567880 3.954256 3.546389 8.108511 4.479401 46 H 2.769445 4.792781 4.198934 8.597071 5.102484 47 H 2.685320 4.465109 4.391718 9.445839 5.586993 48 H 3.436883 5.698992 5.407389 10.257712 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029013 7.928263 6.721065 27 C 8.705564 9.613122 9.370697 8.156620 7.073587 28 C 10.085681 10.994661 10.729914 9.494982 8.434875 29 C 10.841097 11.849038 11.710622 10.531135 9.390517 30 C 10.317587 11.424338 11.447892 10.363321 9.135151 31 C 8.963807 10.093230 10.176065 9.142617 7.883902 32 H 7.917761 8.355849 8.079525 7.322075 6.826704 33 H 9.088047 10.045298 10.103821 9.211413 8.163300 34 H 5.109470 5.999510 5.842554 4.729562 3.542732 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686971 7.420016 6.437873 42 H 11.917881 12.915121 12.748394 11.548520 10.429303 43 H 11.041048 12.199889 12.307100 11.269281 10.008636 44 H 7.079169 8.231561 8.542484 7.773673 6.544822 45 H 5.410668 6.504530 6.799881 6.087504 4.905381 46 H 6.455634 7.444960 7.325067 6.171714 4.940312 47 H 6.781536 7.939879 8.095312 7.133426 5.819752 48 H 7.837391 8.942277 8.944821 7.837687 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441412 7.202611 7.212399 33 H 3.159436 3.675147 4.079843 4.074797 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045191 4.093227 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332944 9.145104 10.510868 11.152283 10.504651 38 H 10.048687 10.634207 12.017460 12.841773 12.370602 39 H 8.152584 8.197114 9.483138 10.611958 10.585451 40 H 5.907100 6.143077 7.482423 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728939 5.435006 5.218836 47 H 4.008403 4.724707 5.634921 5.958560 5.406877 48 H 2.672289 3.194735 3.928174 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010016 4.969382 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859429 8.783213 8.577366 5.236172 5.210872 37 H 9.129110 8.378818 9.263280 5.637379 6.806620 38 H 11.024140 9.108299 10.881034 7.021768 8.932119 39 H 9.440378 7.369180 9.486248 5.014732 8.081936 40 H 7.132109 6.466862 7.583382 2.759719 5.632365 41 H 3.363347 5.283846 4.234970 3.181685 4.520639 42 H 3.383818 7.982216 4.839178 6.933179 6.051494 43 H 2.132395 7.998776 4.107303 6.554534 4.561649 44 H 2.797583 5.158135 2.682902 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557937 3.027844 46 H 4.243008 7.410251 6.252583 2.657551 3.060027 47 H 4.430190 8.593117 6.840827 3.887167 2.515056 48 H 3.071196 7.888894 5.748351 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818536 10.104443 7.357850 5.461410 42 H 11.090582 12.234564 13.913025 11.588410 9.506418 43 H 9.720788 11.144218 13.114241 11.544323 9.240885 44 H 6.057828 7.089700 9.035816 8.288302 6.108089 45 H 4.862747 5.513399 7.320681 6.657470 4.598187 46 H 5.800476 6.886163 8.469144 6.398783 4.061235 47 H 5.352199 6.962524 8.868292 7.552958 5.162342 48 H 6.692195 8.111071 9.929697 8.105343 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388979 6.052360 4.763450 4.409808 47 H 4.893707 6.871957 5.985336 4.911933 4.828101 48 H 3.557460 5.133455 4.547525 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713195977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000006 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3511 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000478 0.000000072 2 9 0.000000295 0.000000915 0.000000521 3 9 -0.000000140 0.000000539 0.000000026 4 8 -0.000000123 0.000000035 -0.000000029 5 7 0.000000520 -0.000000127 0.000000394 6 7 0.000000503 -0.000000408 0.000000313 7 7 0.000000774 -0.000000340 0.000000554 8 7 -0.000000105 -0.000000074 -0.000000218 9 7 -0.000000442 -0.000001854 -0.000000889 10 6 0.000000665 -0.000000582 0.000000427 11 6 0.000000706 -0.000000010 0.000000543 12 6 0.000000343 0.000000111 0.000000350 13 6 0.000000109 0.000000342 0.000000090 14 6 -0.000000122 0.000000460 0.000000117 15 6 -0.000000371 0.000000706 -0.000000136 16 6 -0.000000319 0.000000419 -0.000000128 17 6 -0.000000136 0.000000120 -0.000000072 18 6 -0.000000228 -0.000000185 -0.000000043 19 6 -0.000000583 -0.000001425 -0.000000930 20 6 -0.000000220 -0.000000504 -0.000000339 21 6 -0.000000148 -0.000000657 -0.000000322 22 6 -0.000000111 -0.000001044 -0.000000513 23 6 -0.000000356 -0.000001201 -0.000000599 24 6 -0.000000462 -0.000001047 -0.000000569 25 6 -0.000000348 -0.000000719 -0.000000489 26 6 0.000000073 0.000000520 0.000000195 27 6 -0.000000094 0.000000455 0.000000116 28 6 -0.000000005 0.000000602 0.000000180 29 6 0.000000089 0.000000935 0.000000325 30 6 0.000000178 0.000001023 0.000000476 31 6 0.000000267 0.000000770 0.000000437 32 1 0.000000709 -0.000000842 0.000000360 33 1 0.000000716 0.000000210 0.000000655 34 1 -0.000000099 -0.000000099 -0.000000151 35 1 0.000000019 0.000000716 0.000000224 36 1 -0.000000089 0.000000041 -0.000000074 37 1 -0.000000055 -0.000000524 -0.000000217 38 1 -0.000000169 -0.000001126 -0.000000502 39 1 -0.000000574 -0.000001157 -0.000000780 40 1 -0.000000445 -0.000000548 -0.000000532 41 1 -0.000000142 0.000000208 -0.000000073 42 1 0.000000100 0.000001076 0.000000380 43 1 0.000000303 0.000001247 0.000000605 44 1 0.000000494 0.000000360 0.000000513 45 1 0.000000370 0.000000011 0.000000306 46 1 -0.000000528 0.000000478 -0.000000304 47 1 -0.000000515 0.000000835 -0.000000196 48 1 -0.000000398 0.000000865 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000075 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities 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 56 107 DE= -3.64D-12 DEPred=-3.18D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00198 0.00251 0.00301 0.00390 0.00601 Eigenvalues --- 0.00873 0.01004 0.01190 0.01564 0.01653 Eigenvalues --- 0.01822 0.01964 0.02069 0.02118 0.02130 Eigenvalues --- 0.02175 0.02193 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02243 0.02260 0.02265 0.02278 Eigenvalues --- 0.02295 0.02300 0.02334 0.02340 0.02468 Eigenvalues --- 0.02513 0.02737 0.03111 0.03310 0.04382 Eigenvalues --- 0.04713 0.04955 0.05183 0.05461 0.05524 Eigenvalues --- 0.05611 0.05965 0.06718 0.06789 0.07243 Eigenvalues --- 0.07293 0.08475 0.08599 0.09547 0.12538 Eigenvalues --- 0.15144 0.15546 0.15724 0.15819 0.15972 Eigenvalues --- 0.15985 0.15999 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16053 0.16221 0.17229 0.17870 Eigenvalues --- 0.19017 0.19424 0.21262 0.22023 0.22099 Eigenvalues --- 0.22702 0.22879 0.23165 0.23239 0.23728 Eigenvalues --- 0.24111 0.24163 0.24488 0.24772 0.24996 Eigenvalues --- 0.25046 0.25238 0.25781 0.26194 0.26887 Eigenvalues --- 0.28332 0.29151 0.29551 0.30225 0.30996 Eigenvalues --- 0.32720 0.33301 0.34128 0.34590 0.34658 Eigenvalues --- 0.34733 0.34947 0.34973 0.35161 0.35491 Eigenvalues --- 0.35537 0.35577 0.35592 0.35603 0.35678 Eigenvalues --- 0.35852 0.35974 0.36052 0.36355 0.36571 Eigenvalues --- 0.38698 0.40609 0.41307 0.42721 0.43113 Eigenvalues --- 0.43373 0.43772 0.45991 0.46088 0.46623 Eigenvalues --- 0.47222 0.47272 0.47526 0.47799 0.48342 Eigenvalues --- 0.48522 0.48732 0.50138 0.51582 0.52297 Eigenvalues --- 0.52825 0.53048 0.54036 0.55662 0.59948 Eigenvalues --- 0.64057 0.67107 1.30673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.60521082D-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: 0.19048 0.80952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 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-0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D100 0.00413 0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.023425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926592 6.672196 2 9 0 -1.993576 10.817245 2.821832 3 9 0 2.363535 9.382178 -0.058466 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126394 11.195086 5.090716 6 7 0 2.138375 10.916534 5.943553 7 7 0 2.709317 12.614132 4.570786 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767688 4.254634 11.992274 10 6 0 3.059561 11.790697 5.592818 11 6 0 1.488261 12.206432 4.283105 12 6 0 -0.102288 10.427909 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366100 7.115845 3.443473 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193309 7.229891 8.033599 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723065 11.280293 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114406 6.372621 10.060453 22 6 0 0.817947 5.811157 10.914694 23 6 0 2.013824 5.303022 10.398437 24 6 0 2.264756 5.363717 9.025168 25 6 0 1.323240 5.924352 8.178953 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279851 9.738286 0.655709 29 6 0 0.315430 10.527904 0.056546 30 6 0 -0.796427 10.886763 0.807892 31 6 0 -0.896780 10.445717 2.113910 32 1 0 4.015565 11.841457 6.094860 33 1 0 0.838747 12.610026 3.519905 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972049 4.139019 36 1 0 -2.743525 7.004416 8.934287 37 1 0 -1.027632 6.783527 10.475236 38 1 0 0.628493 5.771632 11.980927 39 1 0 3.192427 4.969900 8.626567 40 1 0 1.512509 5.966290 7.113625 41 1 0 1.953115 8.681988 2.395791 42 1 0 0.435091 10.851226 -0.970228 43 1 0 -1.586105 11.502916 0.395110 44 1 0 -0.929100 11.081865 4.838013 45 1 0 -0.242572 10.104487 6.144840 46 1 0 -0.482462 6.499392 3.616570 47 1 0 -2.255735 6.510062 3.627331 48 1 0 -1.374952 7.425215 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479506 3.876185 5.597430 2.845147 0.000000 6 N 5.970049 5.179577 6.199126 3.086730 1.352415 7 N 7.663376 5.329619 5.656418 4.499098 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372239 9 N 9.342498 12.663216 13.171320 9.010969 10.137939 10 C 7.248508 5.844670 6.182428 4.066033 2.084225 11 C 6.630733 4.023474 5.252785 3.812415 1.343877 12 C 4.117060 2.997209 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698398 3.805329 5.595536 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939982 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950105 18 C 2.540229 6.337081 8.792239 4.087016 5.351446 19 C 8.188028 11.552843 12.274391 7.982237 9.146111 20 C 3.985085 7.619670 9.494323 4.760996 6.050216 21 C 4.700176 8.699632 10.843899 6.077260 7.035200 22 C 6.072748 9.922702 11.642649 6.961929 7.937289 23 C 6.758696 10.191706 11.229810 6.765848 7.979715 24 C 6.291634 9.292779 9.933287 5.614441 7.126054 25 C 4.977399 7.977494 8.994101 4.480370 6.112004 26 C 5.272503 2.370360 3.620481 2.359772 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142534 30 C 6.921646 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676433 32 H 8.034960 6.918923 6.829397 4.790683 3.126245 33 H 6.814266 3.423948 5.054574 4.302657 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243080 10.611570 6.052372 6.878301 37 H 4.423932 8.705086 11.367140 6.577055 7.286613 38 H 6.769690 10.780653 12.688317 7.981407 8.782754 39 H 7.115332 9.735555 9.776761 5.801498 7.451421 40 H 4.919007 7.365045 7.989457 3.635243 5.619747 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295239 6.140512 3.358886 2.074062 45 H 3.535595 3.823143 6.767165 2.724135 2.043197 46 H 4.195032 4.643159 5.469556 2.620237 5.177939 47 H 3.434896 4.389691 6.570525 3.938311 5.960682 48 H 4.593036 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144539 11.228527 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911948 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087384 12 C 2.438696 3.602768 3.364972 10.019714 3.476148 13 C 3.302529 4.417277 2.968438 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936210 3.180527 10.374214 6.786781 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059959 8.063303 2.302774 7.749628 7.372313 18 C 5.255851 7.376201 1.381629 6.857402 6.558248 19 C 8.219256 10.361577 6.488546 1.157307 9.072176 20 C 5.629149 7.863274 2.467350 5.383864 6.848491 21 C 6.532307 8.778742 3.729626 4.825811 7.706450 22 C 7.247113 9.492256 4.874525 3.504984 8.312767 23 C 7.167498 9.375370 5.086740 2.591423 8.141097 24 C 6.351858 8.521013 4.254074 3.506079 7.329311 25 C 5.530220 7.726139 2.875812 4.827494 6.642055 26 C 4.028884 4.377163 4.428328 11.341603 4.662742 27 C 4.402960 4.488229 5.190649 11.520691 4.788670 28 C 5.485127 5.063763 6.536613 12.836568 5.635140 29 C 6.175031 5.519185 7.206667 13.918822 6.306759 30 C 5.915147 5.425258 6.682980 13.780664 6.211382 31 C 4.909175 4.872597 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352813 9.612534 1.081002 33 H 3.229708 2.145554 6.158302 12.254481 3.146472 34 H 3.240293 5.024778 1.926592 8.153873 4.379512 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934126 8.957820 3.345121 7.701200 8.231021 37 H 6.902282 9.100729 4.065606 5.629547 8.100302 38 H 8.074629 10.298535 5.830890 3.486540 9.107533 39 H 6.608483 8.667009 4.894244 3.488627 7.466228 40 H 5.125006 7.217492 2.531492 5.640640 6.215299 41 H 4.196918 4.556775 4.942401 10.723181 4.594483 42 H 7.120801 6.243619 8.279354 14.921384 7.130500 43 H 6.708264 6.092760 7.438250 14.686555 6.977191 44 H 3.264805 3.956934 4.075648 10.947801 4.120872 45 H 2.523657 4.182059 2.755782 9.192141 3.748615 46 H 5.638685 6.963334 3.005656 9.656870 6.667037 47 H 6.640035 7.924740 3.473642 10.551817 7.746006 48 H 6.091835 6.952067 4.187240 11.338768 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237826 4.808626 4.825705 3.916773 4.665463 18 C 6.683508 4.390951 4.276058 3.673052 4.351096 19 C 10.353785 8.949654 8.925088 8.920532 9.277441 20 C 7.387542 5.362555 5.286355 4.937424 5.489188 21 C 8.365384 6.396206 6.523606 6.143407 6.775215 22 C 9.237253 7.470447 7.587998 7.340625 7.892491 23 C 9.237456 7.659381 7.622368 7.539138 7.942402 24 C 8.361391 6.822391 6.598007 6.600064 6.885375 25 C 7.393876 5.630914 5.346547 5.240359 5.574673 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583269 2.536151 3.621077 3.663090 28 C 4.392401 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635800 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389714 2.661077 1.930696 2.485963 3.081550 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161035 5.769741 5.885202 4.952577 5.662045 37 H 8.606980 6.548210 6.812031 6.305740 7.047743 38 H 10.069872 8.328722 8.547217 8.269708 8.869805 39 H 8.610299 7.278881 6.939975 7.076447 7.228396 40 H 6.852139 5.148934 4.634695 4.618812 4.803944 41 H 4.024891 3.829149 2.732846 3.865113 3.816757 42 H 5.526596 6.122712 5.430972 6.168526 6.056246 43 H 5.006312 5.062278 4.689683 5.088593 5.346710 44 H 2.723272 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758438 29 C 6.575979 8.989107 8.555117 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860412 6.611952 11.482051 7.765375 32 H 6.779008 7.973415 7.071313 8.866951 7.150491 33 H 5.740634 7.649356 7.230130 11.270893 8.083605 34 H 2.445984 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389480 5.162140 5.012134 9.861815 6.124746 45 H 2.567879 3.954249 3.546389 8.108519 4.479404 46 H 2.769444 4.792783 4.198932 8.597060 5.102478 47 H 2.685321 4.465115 4.391717 9.445830 5.586989 48 H 3.436884 5.698995 5.407388 10.257704 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029014 7.928268 6.721070 27 C 8.705560 9.613117 9.370697 8.156623 7.073591 28 C 10.085677 10.994657 10.729914 9.494985 8.434879 29 C 10.841093 11.849034 11.710621 10.531139 9.390520 30 C 10.317583 11.424336 11.447893 10.363326 9.135155 31 C 8.963804 10.093228 10.176066 9.142621 7.883906 32 H 7.917749 8.355841 8.079534 7.322100 6.826726 33 H 9.088041 10.045295 10.103827 9.211428 8.163314 34 H 5.109465 5.999506 5.842555 4.729567 3.542738 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437877 42 H 11.917877 12.915118 12.748393 11.548523 10.429306 43 H 11.041045 12.199887 12.307101 11.269285 10.008640 44 H 7.079165 8.231560 8.542490 7.773686 6.544834 45 H 5.410663 6.504529 6.799888 6.087518 4.905396 46 H 6.455630 7.444954 7.325058 6.171701 4.940301 47 H 6.781536 7.939877 8.095304 7.133413 5.819740 48 H 7.837389 8.942273 8.944814 7.837678 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441414 7.202614 7.212402 33 H 3.159433 3.675142 4.079838 4.074794 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308962 8.319971 9.601899 10.029280 9.214235 37 H 8.332937 9.145096 10.510861 11.152276 10.504644 38 H 10.048682 10.634200 12.017453 12.841767 12.370598 39 H 8.152592 8.197122 9.483145 10.611964 10.585458 40 H 5.907109 6.143086 7.482431 8.487855 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649365 4.728941 5.435008 5.218838 47 H 4.008404 4.724708 5.634921 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010018 4.969382 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859426 8.783200 8.577358 5.236170 5.210872 37 H 9.129104 8.378793 9.263265 5.637371 6.806619 38 H 11.024135 9.108282 10.881026 7.021762 8.932119 39 H 9.440386 7.369219 9.486271 5.014741 8.081938 40 H 7.132117 6.466897 7.583403 2.759733 5.632367 41 H 3.363347 5.283848 4.234965 3.181685 4.520639 42 H 3.383818 7.982219 4.839175 6.933179 6.051494 43 H 2.132395 7.998779 4.107303 6.554534 4.561649 44 H 2.797583 5.158134 2.682903 3.643479 2.564173 45 H 4.097905 4.599053 3.786458 2.557939 3.027845 46 H 4.243009 7.410251 6.252581 2.657546 3.060027 47 H 4.430190 8.593117 6.840827 3.887164 2.515055 48 H 3.071197 7.888895 5.748350 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818528 10.104436 7.357857 5.461420 42 H 11.090581 12.234557 13.913019 11.588416 9.506425 43 H 9.720786 11.144212 13.114237 11.544330 9.240892 44 H 6.057821 7.089689 9.035811 8.288319 6.108107 45 H 4.862738 5.513385 7.320676 6.657490 4.598209 46 H 5.800480 6.886163 8.469139 6.398767 4.061219 47 H 5.352206 6.962529 8.868292 7.552941 5.162324 48 H 6.692199 8.111071 9.929694 8.105332 5.719438 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490855 6.388981 6.052362 4.763451 4.409807 47 H 4.893707 6.871958 5.985336 4.911933 4.828101 48 H 3.557459 5.133457 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713297389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000005 -0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000437 0.000000067 2 9 0.000000308 0.000000934 0.000000533 3 9 -0.000000145 0.000000518 0.000000018 4 8 -0.000000097 0.000000008 -0.000000060 5 7 0.000000512 -0.000000104 0.000000436 6 7 0.000000522 -0.000000456 0.000000278 7 7 0.000000798 -0.000000323 0.000000567 8 7 -0.000000159 0.000000026 -0.000000108 9 7 -0.000000496 -0.000001789 -0.000000929 10 6 0.000000671 -0.000000594 0.000000385 11 6 0.000000660 -0.000000017 0.000000566 12 6 0.000000349 0.000000142 0.000000352 13 6 0.000000081 0.000000329 0.000000123 14 6 -0.000000087 0.000000530 0.000000072 15 6 -0.000000394 0.000000685 -0.000000142 16 6 -0.000000144 0.000000339 -0.000000037 17 6 -0.000000085 0.000000045 -0.000000088 18 6 -0.000000170 -0.000000169 -0.000000140 19 6 -0.000000382 -0.000001569 -0.000000758 20 6 -0.000000242 -0.000000503 -0.000000371 21 6 -0.000000176 -0.000000726 -0.000000369 22 6 -0.000000279 -0.000001045 -0.000000476 23 6 -0.000000391 -0.000001160 -0.000000658 24 6 -0.000000417 -0.000000953 -0.000000691 25 6 -0.000000387 -0.000000628 -0.000000479 26 6 0.000000080 0.000000513 0.000000202 27 6 -0.000000077 0.000000425 0.000000096 28 6 -0.000000035 0.000000620 0.000000168 29 6 0.000000101 0.000000924 0.000000335 30 6 0.000000204 0.000001036 0.000000472 31 6 0.000000232 0.000000795 0.000000410 32 1 0.000000715 -0.000000860 0.000000346 33 1 0.000000711 0.000000235 0.000000670 34 1 -0.000000110 -0.000000090 -0.000000133 35 1 0.000000012 0.000000739 0.000000226 36 1 -0.000000111 0.000000022 -0.000000084 37 1 -0.000000082 -0.000000609 -0.000000217 38 1 -0.000000191 -0.000001201 -0.000000488 39 1 -0.000000514 -0.000001088 -0.000000761 40 1 -0.000000406 -0.000000495 -0.000000497 41 1 -0.000000151 0.000000189 -0.000000074 42 1 0.000000100 0.000001076 0.000000387 43 1 0.000000313 0.000001262 0.000000617 44 1 0.000000495 0.000000358 0.000000514 45 1 0.000000363 0.000000005 0.000000295 46 1 -0.000000524 0.000000482 -0.000000300 47 1 -0.000000520 0.000000835 -0.000000192 48 1 -0.000000401 0.000000870 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000060 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities 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 56 108 DE= 2.27D-11 DEPred=-2.02D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00241 0.00287 0.00377 0.00457 0.00676 Eigenvalues --- 0.00871 0.01016 0.01205 0.01596 0.01650 Eigenvalues --- 0.01823 0.01964 0.02080 0.02117 0.02129 Eigenvalues --- 0.02175 0.02192 0.02214 0.02229 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02279 Eigenvalues --- 0.02295 0.02301 0.02334 0.02365 0.02470 Eigenvalues --- 0.02514 0.02740 0.03112 0.03311 0.04375 Eigenvalues --- 0.04753 0.05013 0.05180 0.05428 0.05526 Eigenvalues --- 0.05610 0.05981 0.06713 0.06833 0.07380 Eigenvalues --- 0.07706 0.08497 0.08656 0.09552 0.12479 Eigenvalues --- 0.15255 0.15561 0.15738 0.15808 0.15972 Eigenvalues --- 0.15978 0.15999 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16050 0.16228 0.17278 0.17803 Eigenvalues --- 0.18954 0.19461 0.21345 0.22022 0.22155 Eigenvalues --- 0.22781 0.22940 0.23218 0.23275 0.23731 Eigenvalues --- 0.23975 0.24111 0.24490 0.24790 0.24999 Eigenvalues --- 0.25048 0.25247 0.25786 0.26194 0.26874 Eigenvalues --- 0.28137 0.29173 0.29564 0.30232 0.30762 Eigenvalues --- 0.32733 0.33345 0.34136 0.34569 0.34674 Eigenvalues --- 0.34744 0.34895 0.34940 0.35144 0.35495 Eigenvalues --- 0.35535 0.35579 0.35595 0.35603 0.35680 Eigenvalues --- 0.35862 0.35956 0.36044 0.36353 0.36574 Eigenvalues --- 0.38770 0.40550 0.41056 0.42734 0.42932 Eigenvalues --- 0.43376 0.43768 0.46065 0.46167 0.46527 Eigenvalues --- 0.47101 0.47262 0.47523 0.47751 0.48206 Eigenvalues --- 0.48493 0.48806 0.49900 0.51569 0.52332 Eigenvalues --- 0.52773 0.53018 0.54035 0.55675 0.59899 Eigenvalues --- 0.64188 0.67181 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.29347333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40909702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26335 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 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0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.568498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977379 7.926558 6.672184 2 9 0 -1.993567 10.817263 2.821845 3 9 0 2.363517 9.382165 -0.058477 4 8 0 1.085024 8.419778 4.465489 5 7 0 1.126412 11.195070 5.090715 6 7 0 2.138399 10.916505 5.943541 7 7 0 2.709341 12.614110 4.570782 8 7 0 -0.491442 7.381735 6.489789 9 7 0 3.767698 4.254682 11.992292 10 6 0 3.059588 11.790664 5.592805 11 6 0 1.488279 12.206421 4.283108 12 6 0 -0.102275 10.427902 5.114151 13 6 0 -0.055354 9.191504 4.177611 14 6 0 -1.350366 8.337806 4.372578 15 6 0 -1.366122 7.115856 3.443467 16 6 0 -1.476990 7.878971 5.802319 17 6 0 -2.193320 7.229859 8.033588 18 6 0 -0.873920 7.013856 7.765436 19 6 0 2.984742 4.723103 11.280307 20 6 0 0.121510 6.431387 8.682720 21 6 0 -0.114432 6.372582 10.060448 22 6 0 0.817925 5.811130 10.914694 23 6 0 2.013827 5.303047 10.398447 24 6 0 2.264782 5.363781 9.025184 25 6 0 1.323262 5.924404 8.178964 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176724 9.297954 1.963404 28 6 0 1.279840 9.738281 0.655703 29 6 0 0.315422 10.527910 0.056548 30 6 0 -0.796428 10.886777 0.807899 31 6 0 -0.896778 10.445728 2.113917 32 1 0 4.015596 11.841414 6.094839 33 1 0 0.838761 12.610024 3.519917 34 1 0 0.919195 7.979464 5.321637 35 1 0 -2.207800 8.972064 4.139028 36 1 0 -2.743540 7.004369 8.934270 37 1 0 -1.027679 6.783448 10.475225 38 1 0 0.628452 5.771575 11.980922 39 1 0 3.192474 4.970004 8.626590 40 1 0 1.512549 5.966371 7.113641 41 1 0 1.953102 8.681971 2.395779 42 1 0 0.435082 10.851234 -0.970227 43 1 0 -1.586102 11.502939 0.395124 44 1 0 -0.929083 11.081865 4.838023 45 1 0 -0.242556 10.104477 6.144843 46 1 0 -0.482488 6.499396 3.616555 47 1 0 -2.255760 6.510079 3.627328 48 1 0 -1.374979 7.425232 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914181 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649290 4.234056 4.798646 0.000000 5 N 5.479536 3.876181 5.597431 2.845149 0.000000 6 N 5.970083 5.179573 6.199121 3.086727 1.352415 7 N 7.663407 5.329614 5.656422 4.499101 2.188530 8 N 2.551466 5.245288 7.418376 2.767774 4.372229 9 N 9.342499 12.663204 13.171326 9.010967 10.137906 10 C 7.248541 5.844665 6.182425 4.066033 2.084225 11 C 6.630762 4.023469 5.252793 3.812420 1.343877 12 C 4.117088 2.997208 5.824927 2.421364 1.448713 13 C 4.044900 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994360 5.875191 2.438540 3.848910 15 C 3.698378 3.805327 5.595531 2.958523 5.056297 16 C 1.734964 4.217065 7.166450 2.939983 4.275581 17 C 1.718592 6.330216 9.533032 4.989467 5.950128 18 C 2.540229 6.337082 8.792241 4.087020 5.351450 19 C 8.188028 11.552832 12.274397 7.982235 9.146081 20 C 3.985085 7.619667 9.494326 4.760998 6.050207 21 C 4.700174 8.699639 10.843914 6.077275 7.035221 22 C 6.072746 9.922704 11.642664 6.961941 7.937298 23 C 6.758697 10.191697 11.229815 6.765847 7.979691 24 C 6.291636 9.292761 9.933280 5.614424 7.125999 25 C 4.977401 7.977478 8.994092 4.480351 6.111952 26 C 5.272510 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834298 3.614143 2.349607 4.947249 5.142533 30 C 6.921653 2.343918 3.605512 4.796239 4.704771 31 C 5.608290 1.357258 4.059555 3.682649 3.676431 32 H 8.034994 6.918918 6.829391 4.790681 3.126245 33 H 6.814291 3.423943 5.054589 4.302664 2.133599 34 H 4.124326 4.773495 5.744499 0.976916 3.230540 35 H 2.846439 2.277198 6.219660 3.354741 4.118791 36 H 2.454006 7.243090 10.611571 6.052379 6.878330 37 H 4.423929 8.705103 11.367164 6.577083 7.286663 38 H 6.769687 10.780661 12.688339 7.981427 8.782780 39 H 7.115335 9.735529 9.776744 5.801469 7.451340 40 H 4.919011 7.365020 7.989435 3.635202 5.619664 41 H 6.570231 4.507461 2.584973 2.259646 3.776475 42 H 8.865950 4.503254 2.590041 5.990109 6.109924 43 H 7.357149 2.554438 4.505876 5.762696 5.431491 44 H 4.185167 2.295237 6.140514 3.358887 2.074061 45 H 3.535629 3.823143 6.767166 2.724135 2.043197 46 H 4.195014 4.643157 5.469549 2.620238 5.177940 47 H 3.434865 4.389691 6.570521 3.938312 5.960682 48 H 4.593019 3.474044 4.882164 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439487 6.426923 0.000000 9 N 9.144500 11.228488 7.628648 0.000000 10 C 1.317482 1.358406 5.731758 9.911906 0.000000 11 C 2.200812 1.319075 5.662714 11.307405 2.087384 12 C 2.438696 3.602768 3.364961 10.019688 3.476148 13 C 3.302527 4.417278 2.968435 10.002858 4.296658 14 C 4.614010 5.899769 2.476773 10.046219 5.732266 15 C 5.742557 6.936211 3.180540 10.374239 6.786780 16 C 4.724149 6.439222 1.300447 8.885831 5.993811 17 C 6.059987 8.063328 2.302774 7.749629 7.372341 18 C 5.255857 7.376206 1.381629 6.857403 6.558255 19 C 8.219221 10.361542 6.488547 1.157307 9.072139 20 C 5.629141 7.863267 2.467351 5.383864 6.848484 21 C 6.532335 8.778769 3.729629 4.825811 7.706481 22 C 7.247128 9.492270 4.874528 3.504984 8.312784 23 C 7.167469 9.375343 5.086741 2.591423 8.141068 24 C 6.351790 8.520950 4.254073 3.506079 7.329240 25 C 5.530157 7.726083 2.875810 4.827495 6.641992 26 C 4.028880 4.377162 4.428326 11.341598 4.662739 27 C 4.402955 4.488232 5.190649 11.520691 4.788667 28 C 5.485122 5.063765 6.536613 12.836570 5.635136 29 C 6.175025 5.519184 7.206666 13.918821 6.306753 30 C 5.915142 5.425254 6.682979 13.780659 6.211376 31 C 4.909170 4.872593 5.357295 12.556619 5.437311 32 H 2.098146 2.150840 6.352804 9.612487 1.081002 33 H 3.229708 2.145554 6.158294 12.254450 3.146472 34 H 3.240282 5.024773 1.926592 8.153870 4.379504 35 H 5.091813 6.134263 3.316791 10.937733 6.148443 36 H 6.934161 8.957852 3.345121 7.701201 8.231057 37 H 6.902344 9.100789 4.065611 5.629546 8.100369 38 H 8.074665 10.298570 5.830894 3.486539 9.107573 39 H 6.608381 8.666911 4.894242 3.488627 7.466118 40 H 5.124905 7.217401 2.531488 5.640639 6.215196 41 H 4.196914 4.556781 4.942401 10.723185 4.594481 42 H 7.120796 6.243618 8.279354 14.921384 7.130494 43 H 6.708259 6.092754 7.438248 14.686548 6.977185 44 H 3.264806 3.956933 4.075637 10.947773 4.120872 45 H 2.523660 4.182059 2.755768 9.192111 3.748617 46 H 5.638684 6.963336 3.005674 9.656903 6.667037 47 H 6.640035 7.924741 3.473656 10.551848 7.746006 48 H 6.091833 6.952068 4.187251 11.338794 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237847 4.808645 4.825713 3.916773 4.665454 18 C 6.683511 4.390952 4.276060 3.673054 4.351101 19 C 10.353755 8.949631 8.925082 8.920536 9.277465 20 C 7.387534 5.362546 5.286354 4.937426 5.489201 21 C 8.365405 6.396220 6.523617 6.143411 6.775221 22 C 9.237264 7.470451 7.588005 7.340630 7.892502 23 C 9.237432 7.659361 7.622363 7.539141 7.942423 24 C 8.361336 6.822349 6.597988 6.600065 6.885404 25 C 7.393826 5.630873 5.346527 5.240360 5.574700 26 C 3.312235 2.515428 1.525467 2.537261 2.998425 27 C 3.733266 3.583270 2.536151 3.621076 3.663087 28 C 4.392406 4.718429 3.805988 4.763872 4.652940 29 C 4.696468 5.075807 4.348174 5.118547 5.093223 30 C 4.363304 4.385911 3.844229 4.417130 4.635797 31 C 3.673408 3.103701 2.557324 3.122600 3.616079 32 H 3.130963 4.462805 5.222108 6.635887 7.636986 33 H 1.080384 2.861605 3.594201 4.875567 5.920577 34 H 4.389711 2.661071 1.930695 2.485967 3.081561 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161062 5.769763 5.885211 4.952577 5.662034 37 H 8.607031 6.548246 6.812054 6.305747 7.047741 38 H 10.069900 8.328739 8.547232 8.269713 8.869812 39 H 8.610217 7.278822 6.939946 7.076446 7.228432 40 H 6.852060 5.148871 4.634660 4.618811 4.803981 41 H 4.024900 3.829150 2.732845 3.865112 3.816754 42 H 5.526598 6.122712 5.430972 6.168526 6.056242 43 H 5.006309 5.062278 4.689683 5.088593 5.346707 44 H 2.723270 1.089737 2.184722 2.814956 4.226702 45 H 3.298486 1.089316 2.176824 2.736657 4.182306 46 H 6.074401 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542012 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254550 5.763085 10.292234 6.769296 27 C 4.877804 7.244401 6.563979 10.535790 7.381050 28 C 6.127380 8.531600 7.912614 11.871854 8.758441 29 C 6.575979 8.989110 8.555119 12.914868 9.551437 30 C 5.869777 8.217964 7.963217 12.726329 9.094279 31 C 4.530915 6.860418 6.611954 11.482044 7.765373 32 H 6.779013 7.973445 7.071321 8.866910 7.150484 33 H 5.740638 7.649374 7.230132 11.270865 8.083597 34 H 2.445987 4.195752 3.181165 7.097614 3.785462 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820591 2.742188 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783510 4.021961 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781194 6.924268 42 H 7.639223 10.054428 9.630719 13.933066 10.621335 43 H 6.510207 8.773486 8.659132 13.614184 9.865132 44 H 3.389483 5.162158 5.012134 9.861790 6.124735 45 H 2.567883 3.954272 3.546390 8.108492 4.479392 46 H 2.769445 4.792776 4.198940 8.597092 5.102496 47 H 2.685318 4.465099 4.391721 9.445858 5.587003 48 H 3.436883 5.698987 5.407393 10.257728 6.537347 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073303 9.029011 7.928253 6.721055 27 C 8.705574 9.613130 9.370698 8.156612 7.073578 28 C 10.085690 10.994670 10.729916 9.494976 8.434868 29 C 10.841104 11.849044 11.710621 10.531128 9.390509 30 C 10.317593 11.424343 11.447890 10.363312 9.135142 31 C 8.963813 10.093234 10.176062 9.142606 7.883892 32 H 7.917784 8.355862 8.079503 7.322021 6.826657 33 H 9.088058 10.045303 10.103805 9.211380 8.163270 34 H 5.109480 5.999517 5.842553 4.729551 3.542719 35 H 6.797257 8.065739 8.394292 7.543090 6.170714 36 H 2.929103 4.246166 5.260310 5.270966 4.275008 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267716 9.061030 8.686973 7.420009 6.437865 42 H 11.917889 12.915128 12.748394 11.548513 10.429296 43 H 11.041053 12.199892 12.307096 11.269272 10.008627 44 H 7.079175 8.231561 8.542469 7.773645 6.544795 45 H 5.410676 6.504531 6.799864 6.087471 4.905349 46 H 6.455641 7.444972 7.325087 6.171740 4.940337 47 H 6.781536 7.939885 8.095329 7.133453 5.819778 48 H 7.837396 8.942285 8.944836 7.837706 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621133 6.441408 7.202606 7.212395 33 H 3.159440 3.675155 4.079851 4.074802 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036650 4.988413 5.045191 4.093228 36 H 7.308968 8.319974 9.601902 10.029284 9.214241 37 H 8.332959 9.145120 10.510884 11.152298 10.504664 38 H 10.048697 10.634219 12.017472 12.841784 12.370611 39 H 8.152568 8.197100 9.483125 10.611944 10.585436 40 H 5.907081 6.143058 7.482407 8.487833 8.324911 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319671 3.649359 4.728934 5.435001 5.218833 47 H 4.008402 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194733 3.928171 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010009 4.969381 0.000000 35 H 2.826931 7.126642 4.785351 3.487394 0.000000 36 H 7.859433 8.783239 8.577381 5.236177 5.210872 37 H 9.129123 8.378867 9.263308 5.637396 6.806622 38 H 11.024147 9.108329 10.881048 7.021779 8.932119 39 H 9.440362 7.369095 9.486199 5.014714 8.081933 40 H 7.132092 6.466787 7.583335 2.759690 5.632362 41 H 3.363346 5.283843 4.234978 3.181686 4.520639 42 H 3.383818 7.982211 4.839183 6.933179 6.051494 43 H 2.132395 7.998771 4.107302 6.554534 4.561650 44 H 2.797583 5.158135 2.682899 3.643474 2.564170 45 H 4.097905 4.599056 3.786456 2.557931 3.027843 46 H 4.243005 7.410250 6.252585 2.657560 3.060027 47 H 4.430189 8.593116 6.840828 3.887173 2.515056 48 H 3.071194 7.888893 5.748352 3.758143 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.708737 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818553 10.104458 7.357835 5.461391 42 H 11.090584 12.234578 13.913036 11.588397 9.506405 43 H 9.720792 11.144230 13.114248 11.544308 9.240870 44 H 6.057843 7.089721 9.035823 8.288263 6.108050 45 H 4.862766 5.513425 7.320691 6.657425 4.598140 46 H 5.800469 6.886165 8.469152 6.398814 4.061268 47 H 5.352185 6.962514 8.868292 7.552993 5.162378 48 H 6.692188 8.111071 9.929703 8.105367 5.719472 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490849 6.388975 6.052357 4.763450 4.409809 47 H 4.893705 6.871954 5.985334 4.911932 4.828102 48 H 3.557459 5.133452 4.547522 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713775758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3151 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2410 2232. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000472 0.000000072 2 9 0.000000308 0.000000908 0.000000523 3 9 -0.000000153 0.000000538 0.000000032 4 8 -0.000000119 0.000000017 -0.000000017 5 7 0.000000507 -0.000000035 0.000000300 6 7 0.000000528 -0.000000384 0.000000371 7 7 0.000000684 -0.000000317 0.000000538 8 7 -0.000000109 -0.000000074 -0.000000136 9 7 -0.000000508 -0.000001803 -0.000000951 10 6 0.000000717 -0.000000675 0.000000431 11 6 0.000000735 -0.000000014 0.000000568 12 6 0.000000312 0.000000031 0.000000356 13 6 0.000000134 0.000000419 0.000000127 14 6 -0.000000140 0.000000400 0.000000106 15 6 -0.000000333 0.000000729 -0.000000123 16 6 -0.000000217 0.000000405 -0.000000006 17 6 -0.000000153 0.000000120 -0.000000064 18 6 -0.000000168 -0.000000141 -0.000000271 19 6 -0.000000405 -0.000001542 -0.000000769 20 6 -0.000000227 -0.000000519 -0.000000293 21 6 -0.000000166 -0.000000658 -0.000000355 22 6 -0.000000165 -0.000001045 -0.000000504 23 6 -0.000000424 -0.000001157 -0.000000635 24 6 -0.000000451 -0.000001007 -0.000000655 25 6 -0.000000344 -0.000000718 -0.000000506 26 6 0.000000038 0.000000512 0.000000246 27 6 -0.000000021 0.000000431 0.000000053 28 6 -0.000000018 0.000000613 0.000000178 29 6 0.000000080 0.000000936 0.000000333 30 6 0.000000223 0.000001019 0.000000447 31 6 0.000000200 0.000000825 0.000000432 32 1 0.000000719 -0.000000833 0.000000357 33 1 0.000000722 0.000000202 0.000000672 34 1 -0.000000117 -0.000000109 -0.000000153 35 1 -0.000000015 0.000000732 0.000000203 36 1 -0.000000092 0.000000028 -0.000000073 37 1 -0.000000065 -0.000000544 -0.000000223 38 1 -0.000000172 -0.000001150 -0.000000486 39 1 -0.000000550 -0.000001145 -0.000000771 40 1 -0.000000445 -0.000000525 -0.000000516 41 1 -0.000000138 0.000000202 -0.000000071 42 1 0.000000095 0.000001074 0.000000396 43 1 0.000000308 0.000001245 0.000000613 44 1 0.000000491 0.000000367 0.000000495 45 1 0.000000370 0.000000005 0.000000315 46 1 -0.000000537 0.000000476 -0.000000307 47 1 -0.000000528 0.000000825 -0.000000195 48 1 -0.000000397 0.000000867 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities 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 56 109 DE= 4.55D-12 DEPred=-2.57D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00245 0.00287 0.00347 0.00399 0.00562 Eigenvalues --- 0.00871 0.01004 0.01185 0.01570 0.01653 Eigenvalues --- 0.01823 0.01964 0.02070 0.02116 0.02127 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02232 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02335 0.02353 0.02464 Eigenvalues --- 0.02514 0.02745 0.03106 0.03311 0.04395 Eigenvalues --- 0.04745 0.04963 0.05180 0.05431 0.05527 Eigenvalues --- 0.05611 0.05971 0.06732 0.06831 0.07268 Eigenvalues --- 0.07387 0.08491 0.08613 0.09543 0.12494 Eigenvalues --- 0.15193 0.15523 0.15743 0.15802 0.15972 Eigenvalues --- 0.15982 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16024 0.16050 0.16225 0.17281 0.17784 Eigenvalues --- 0.19004 0.19470 0.21308 0.22020 0.22146 Eigenvalues --- 0.22812 0.22889 0.23177 0.23300 0.23728 Eigenvalues --- 0.23957 0.24160 0.24485 0.24841 0.24999 Eigenvalues --- 0.25042 0.25249 0.25786 0.26189 0.27063 Eigenvalues --- 0.27994 0.29143 0.29557 0.30222 0.30696 Eigenvalues --- 0.32687 0.33325 0.34146 0.34570 0.34669 Eigenvalues --- 0.34740 0.34890 0.34965 0.35129 0.35493 Eigenvalues --- 0.35536 0.35578 0.35595 0.35604 0.35676 Eigenvalues --- 0.35857 0.35964 0.36047 0.36352 0.36576 Eigenvalues --- 0.38722 0.40658 0.40960 0.42720 0.42972 Eigenvalues --- 0.43314 0.43726 0.46045 0.46092 0.46480 Eigenvalues --- 0.47156 0.47267 0.47515 0.47712 0.48197 Eigenvalues --- 0.48495 0.48786 0.49928 0.51516 0.52324 Eigenvalues --- 0.52705 0.52991 0.54029 0.55645 0.59894 Eigenvalues --- 0.64217 0.67237 1.30544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.22357551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45389108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.388842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926599 6.672198 2 9 0 -1.993578 10.817242 2.821831 3 9 0 2.363537 9.382181 -0.058464 4 8 0 1.085031 8.419796 4.465499 5 7 0 1.126390 11.195088 5.090716 6 7 0 2.138369 10.916540 5.943557 7 7 0 2.709313 12.614134 4.570787 8 7 0 -0.491440 7.381726 6.489786 9 7 0 3.767686 4.254626 11.992271 10 6 0 3.059555 11.790703 5.592823 11 6 0 1.488258 12.206433 4.283103 12 6 0 -0.102291 10.427910 5.114147 13 6 0 -0.055353 9.191510 4.177613 14 6 0 -1.350359 8.337799 4.372576 15 6 0 -1.366093 7.115842 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193306 7.229898 8.033601 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984733 4.723059 11.280290 20 6 0 0.121513 6.431385 8.682719 21 6 0 -0.114401 6.372630 10.060453 22 6 0 0.817952 5.811164 10.914694 23 6 0 2.013822 5.303017 10.398435 24 6 0 2.264750 5.363703 9.025165 25 6 0 1.323234 5.924340 8.178951 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176735 9.297965 1.963411 28 6 0 1.279852 9.738288 0.655709 29 6 0 0.315429 10.527904 0.056546 30 6 0 -0.796428 10.886761 0.807891 31 6 0 -0.896781 10.445716 2.113909 32 1 0 4.015558 11.841465 6.094867 33 1 0 0.838746 12.610023 3.519900 34 1 0 0.919197 7.979473 5.321642 35 1 0 -2.207797 8.972045 4.139015 36 1 0 -2.743522 7.004426 8.934291 37 1 0 -1.027622 6.783546 10.475238 38 1 0 0.628502 5.771647 11.980928 39 1 0 3.192416 4.969876 8.626562 40 1 0 1.512499 5.966271 7.113621 41 1 0 1.953118 8.681992 2.395793 42 1 0 0.435091 10.851226 -0.970229 43 1 0 -1.586107 11.502913 0.395109 44 1 0 -0.929103 11.081865 4.838013 45 1 0 -0.242575 10.104488 6.144840 46 1 0 -0.482455 6.499391 3.616574 47 1 0 -2.255727 6.510058 3.627330 48 1 0 -1.374943 7.425211 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479499 3.876185 5.597430 2.845146 0.000000 6 N 5.970041 5.179577 6.199130 3.086731 1.352415 7 N 7.663369 5.329621 5.656417 4.499095 2.188530 8 N 2.551466 5.245291 7.418375 2.767776 4.372242 9 N 9.342498 12.663217 13.171320 9.010969 10.137944 10 C 7.248500 5.844671 6.182432 4.066032 2.084225 11 C 6.630727 4.023475 5.252782 3.812412 1.343877 12 C 4.117053 2.997209 5.824926 2.421363 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848911 15 C 3.698403 3.805330 5.595535 2.958520 5.056296 16 C 1.734963 4.217060 7.166451 2.939983 4.275576 17 C 1.718592 6.330204 9.533031 4.989459 5.950100 18 C 2.540229 6.337079 8.792238 4.087016 5.351445 19 C 8.188027 11.552844 12.274391 7.982237 9.146116 20 C 3.985085 7.619670 9.494322 4.760996 6.050217 21 C 4.700176 8.699629 10.843896 6.077256 7.035194 22 C 6.072748 9.922699 11.642646 6.961926 7.937285 23 C 6.758696 10.191706 11.229810 6.765848 7.979719 24 C 6.291633 9.292782 9.933290 5.614445 7.126065 25 C 4.977398 7.977497 8.994104 4.480375 6.112015 26 C 5.272500 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653307 3.658094 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704773 31 C 5.608278 1.357258 4.059555 3.682649 3.676433 32 H 8.034952 6.918924 6.829402 4.790683 3.126245 33 H 6.814260 3.423949 5.054567 4.302652 2.133598 34 H 4.124317 4.773495 5.744498 0.976916 3.230548 35 H 2.846438 2.277195 6.219658 3.354741 4.118794 36 H 2.454007 7.243076 10.611570 6.052370 6.878295 37 H 4.423932 8.705080 11.367134 6.577049 7.286600 38 H 6.769690 10.780649 12.688313 7.981402 8.782746 39 H 7.115331 9.735560 9.776766 5.801505 7.451438 40 H 4.919005 7.365050 7.989463 3.635253 5.619765 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431494 44 H 4.185130 2.295239 6.140512 3.358886 2.074062 45 H 3.535588 3.823143 6.767166 2.724135 2.043196 46 H 4.195036 4.643161 5.469558 2.620236 5.177939 47 H 3.434904 4.389692 6.570524 3.938311 5.960682 48 H 4.593041 3.474050 4.882164 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426933 0.000000 9 N 9.144545 11.228533 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911954 0.000000 11 C 2.200812 1.319075 5.662724 11.307444 2.087384 12 C 2.438696 3.602768 3.364974 10.019717 3.476148 13 C 3.302530 4.417276 2.968439 10.002866 4.296659 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936209 3.180523 10.374207 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059952 8.063297 2.302774 7.749628 7.372306 18 C 5.255849 7.376199 1.381629 6.857402 6.558246 19 C 8.219262 10.361581 6.488546 1.157307 9.072181 20 C 5.629150 7.863274 2.467350 5.383864 6.848491 21 C 6.532299 8.778735 3.729625 4.825811 7.706441 22 C 7.247108 9.492250 4.874525 3.504984 8.312761 23 C 7.167502 9.375374 5.086739 2.591423 8.141102 24 C 6.351872 8.521025 4.254074 3.506078 7.329325 25 C 5.530234 7.726151 2.875812 4.827494 6.642069 26 C 4.028886 4.377162 4.428328 11.341603 4.662744 27 C 4.402963 4.488228 5.190650 11.520691 4.788672 28 C 5.485131 5.063762 6.536612 12.836568 5.635143 29 C 6.175034 5.519186 7.206666 13.918822 6.306762 30 C 5.915149 5.425259 6.682980 13.780664 6.211384 31 C 4.909176 4.872597 5.357297 12.556626 5.437318 32 H 2.098146 2.150840 6.352815 9.612541 1.081002 33 H 3.229708 2.145554 6.158303 12.254485 3.146472 34 H 3.240296 5.024778 1.926592 8.153874 4.379514 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934118 8.957813 3.345121 7.701199 8.231012 37 H 6.902265 9.100713 4.065604 5.629547 8.100285 38 H 8.074619 10.298524 5.830889 3.486540 9.107521 39 H 6.608505 8.667028 4.894245 3.488626 7.466250 40 H 5.125030 7.217511 2.531493 5.640640 6.215321 41 H 4.196922 4.556772 4.942401 10.723181 4.594484 42 H 7.120804 6.243620 8.279353 14.921384 7.130503 43 H 6.708266 6.092761 7.438250 14.686556 6.977194 44 H 3.264805 3.956935 4.075650 10.947805 4.120872 45 H 2.523656 4.182059 2.755785 9.192145 3.748614 46 H 5.638685 6.963332 3.005651 9.656861 6.667036 47 H 6.640036 7.924739 3.473639 10.551810 7.746005 48 H 6.091835 6.952065 4.187236 11.338760 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506890 2.481697 17 C 7.237821 4.808621 4.825703 3.916773 4.665465 18 C 6.683506 4.390950 4.276057 3.673052 4.351094 19 C 10.353789 8.949657 8.925089 8.920531 9.277435 20 C 7.387543 5.362556 5.286355 4.937423 5.489184 21 C 8.365378 6.396201 6.523602 6.143405 6.775213 22 C 9.237249 7.470444 7.587995 7.340624 7.892488 23 C 9.237459 7.659384 7.622368 7.539137 7.942396 24 C 8.361402 6.822399 6.598011 6.600063 6.885367 25 C 7.393886 5.630922 5.346551 5.240359 5.574666 26 C 3.312231 2.515428 1.525467 2.537261 2.998428 27 C 3.733257 3.583270 2.536151 3.621077 3.663089 28 C 4.392398 4.718428 3.805988 4.763872 4.652943 29 C 4.696464 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222111 6.635889 7.636986 33 H 1.080384 2.861606 3.594194 4.875565 5.920573 34 H 4.389714 2.661078 1.930696 2.485962 3.081546 35 H 4.913538 2.739267 2.163948 1.091797 2.153539 36 H 8.161029 5.769735 5.885200 4.952577 5.662048 37 H 8.606967 6.548200 6.812024 6.305738 7.047743 38 H 10.069864 8.328717 8.547213 8.269706 8.869802 39 H 8.610316 7.278893 6.939982 7.076447 7.228387 40 H 6.852156 5.148948 4.634703 4.618812 4.803935 41 H 4.024888 3.829149 2.732846 3.865113 3.816755 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006313 5.062279 4.689683 5.088592 5.346711 44 H 2.723273 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877804 7.244397 6.563976 10.535790 7.381048 28 C 6.127380 8.531597 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555116 12.914869 9.551436 30 C 5.869775 8.217957 7.963215 12.726334 9.094279 31 C 4.530912 6.860410 6.611951 11.482051 7.765374 32 H 6.779007 7.973408 7.071311 8.866957 7.150491 33 H 5.740633 7.649352 7.230129 11.270897 8.083606 34 H 2.445984 4.195744 3.181160 7.097616 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820586 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639222 10.054424 9.630716 13.933066 10.621333 43 H 6.510204 8.773478 8.659129 13.614190 9.865133 44 H 3.389479 5.162135 5.012133 9.861819 6.124747 45 H 2.567878 3.954243 3.546388 8.108523 4.479406 46 H 2.769444 4.792784 4.198928 8.597051 5.102472 47 H 2.685322 4.465119 4.391716 9.445824 5.586986 48 H 3.436884 5.698997 5.407386 10.257697 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073291 9.029014 7.928271 6.721074 27 C 8.705556 9.613115 9.370697 8.156627 7.073594 28 C 10.085673 10.994654 10.729914 9.494988 8.434882 29 C 10.841089 11.849031 11.710621 10.531142 9.390523 30 C 10.317580 11.424333 11.447893 10.363329 9.135158 31 C 8.963800 10.093225 10.176067 9.142625 7.883910 32 H 7.917739 8.355833 8.079539 7.322116 6.826740 33 H 9.088036 10.045292 10.103830 9.211437 8.163322 34 H 5.109462 5.999504 5.842555 4.729571 3.542743 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686970 7.420022 6.437881 42 H 11.917873 12.915115 12.748393 11.548526 10.429309 43 H 11.041042 12.199884 12.307101 11.269288 10.008643 44 H 7.079161 8.231558 8.542493 7.773694 6.544841 45 H 5.410658 6.504526 6.799892 6.087527 4.905405 46 H 6.455626 7.444949 7.325049 6.171691 4.940291 47 H 6.781536 7.939876 8.095299 7.133404 5.819731 48 H 7.837387 8.942269 8.944808 7.837670 6.554627 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441419 7.202618 7.212405 33 H 3.159429 3.675136 4.079832 4.074789 3.605333 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308960 8.319970 9.601898 10.029279 9.214232 37 H 8.332931 9.145090 10.510855 11.152270 10.504638 38 H 10.048678 10.634196 12.017449 12.841763 12.370594 39 H 8.152598 8.197127 9.483150 10.611969 10.585463 40 H 5.907116 6.143093 7.482437 8.487861 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319676 3.649366 4.728943 5.435010 5.218841 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672288 3.194732 3.928172 4.238163 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010021 4.969380 0.000000 35 H 2.826929 7.126646 4.785355 3.487392 0.000000 36 H 7.859423 8.783191 8.577353 5.236168 5.210873 37 H 9.129097 8.378774 9.263254 5.637366 6.806619 38 H 11.024131 9.108268 10.881019 7.021758 8.932118 39 H 9.440392 7.369245 9.486285 5.014747 8.081939 40 H 7.132123 6.466921 7.583417 2.759742 5.632368 41 H 3.363346 5.283851 4.234958 3.181685 4.520638 42 H 3.383818 7.982224 4.839170 6.933178 6.051491 43 H 2.132396 7.998782 4.107302 6.554534 4.561647 44 H 2.797583 5.158134 2.682905 3.643481 2.564176 45 H 4.097905 4.599052 3.786459 2.557941 3.027847 46 H 4.243012 7.410250 6.252579 2.657541 3.060027 47 H 4.430190 8.593117 6.840825 3.887161 2.515055 48 H 3.071199 7.888894 5.748347 3.758127 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818522 10.104431 7.357863 5.461428 42 H 11.090579 12.234551 13.913015 11.588421 9.506431 43 H 9.720783 11.144206 13.114233 11.544335 9.240897 44 H 6.057815 7.089679 9.035806 8.288331 6.108119 45 H 4.862731 5.513374 7.320670 6.657503 4.598224 46 H 5.800482 6.886161 8.469135 6.398755 4.061206 47 H 5.352212 6.962533 8.868293 7.552929 5.162311 48 H 6.692202 8.111071 9.929691 8.105322 5.719429 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388984 6.052365 4.763452 4.409806 47 H 4.893706 6.871957 5.985336 4.911935 4.828102 48 H 3.557455 5.133456 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714250853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000005 0.000018 -0.000020 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1409 188. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000460 0.000000115 2 9 0.000000329 0.000000927 0.000000511 3 9 -0.000000095 0.000000515 0.000000000 4 8 0.000000001 -0.000000010 -0.000000080 5 7 0.000000474 -0.000000104 0.000000493 6 7 0.000000534 -0.000000449 0.000000296 7 7 0.000000853 -0.000000299 0.000000671 8 7 -0.000000248 0.000000076 -0.000000245 9 7 -0.000000505 -0.000001798 -0.000000935 10 6 0.000000647 -0.000000534 0.000000301 11 6 0.000000661 -0.000000147 0.000000535 12 6 0.000000437 0.000000168 0.000000312 13 6 -0.000000075 0.000000241 0.000000103 14 6 -0.000000071 0.000000643 0.000000062 15 6 -0.000000482 0.000000680 -0.000000130 16 6 0.000000017 0.000000199 -0.000000017 17 6 -0.000000138 0.000000060 -0.000000106 18 6 -0.000000173 -0.000000169 -0.000000044 19 6 -0.000000407 -0.000001544 -0.000000781 20 6 -0.000000235 -0.000000494 -0.000000370 21 6 -0.000000180 -0.000000700 -0.000000338 22 6 -0.000000283 -0.000000994 -0.000000500 23 6 -0.000000325 -0.000001205 -0.000000660 24 6 -0.000000431 -0.000001009 -0.000000635 25 6 -0.000000393 -0.000000628 -0.000000505 26 6 0.000000085 0.000000532 0.000000178 27 6 -0.000000035 0.000000413 0.000000098 28 6 -0.000000103 0.000000647 0.000000202 29 6 0.000000124 0.000000918 0.000000311 30 6 0.000000201 0.000001014 0.000000493 31 6 0.000000177 0.000000828 0.000000395 32 1 0.000000694 -0.000000865 0.000000343 33 1 0.000000697 0.000000270 0.000000646 34 1 -0.000000101 -0.000000096 -0.000000090 35 1 0.000000040 0.000000750 0.000000242 36 1 -0.000000111 0.000000040 -0.000000090 37 1 -0.000000051 -0.000000608 -0.000000211 38 1 -0.000000188 -0.000001186 -0.000000471 39 1 -0.000000526 -0.000001101 -0.000000770 40 1 -0.000000404 -0.000000518 -0.000000502 41 1 -0.000000151 0.000000193 -0.000000071 42 1 0.000000099 0.000001076 0.000000390 43 1 0.000000310 0.000001258 0.000000624 44 1 0.000000453 0.000000377 0.000000493 45 1 0.000000349 -0.000000000 0.000000316 46 1 -0.000000489 0.000000473 -0.000000290 47 1 -0.000000498 0.000000842 -0.000000195 48 1 -0.000000400 0.000000859 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities 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 56 110 DE= -5.91D-12 DEPred=-2.39D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00246 0.00289 0.00367 0.00418 0.00574 Eigenvalues --- 0.00868 0.01002 0.01176 0.01572 0.01651 Eigenvalues --- 0.01823 0.01964 0.02062 0.02116 0.02127 Eigenvalues --- 0.02175 0.02192 0.02213 0.02229 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02335 0.02354 0.02461 Eigenvalues --- 0.02515 0.02752 0.03108 0.03311 0.04381 Eigenvalues --- 0.04752 0.04995 0.05180 0.05428 0.05529 Eigenvalues --- 0.05611 0.05972 0.06725 0.06849 0.07372 Eigenvalues --- 0.07491 0.08498 0.08621 0.09550 0.12478 Eigenvalues --- 0.15259 0.15518 0.15749 0.15796 0.15970 Eigenvalues --- 0.15980 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16024 0.16048 0.16228 0.17302 0.17781 Eigenvalues --- 0.18978 0.19466 0.21308 0.22021 0.22124 Eigenvalues --- 0.22736 0.22897 0.23183 0.23285 0.23722 Eigenvalues --- 0.23851 0.24134 0.24429 0.24783 0.24999 Eigenvalues --- 0.25034 0.25235 0.25790 0.26186 0.26908 Eigenvalues --- 0.27911 0.29167 0.29565 0.30225 0.30662 Eigenvalues --- 0.32716 0.33348 0.34146 0.34567 0.34673 Eigenvalues --- 0.34742 0.34883 0.34954 0.35135 0.35496 Eigenvalues --- 0.35536 0.35578 0.35596 0.35603 0.35675 Eigenvalues --- 0.35861 0.35958 0.36046 0.36354 0.36572 Eigenvalues --- 0.38778 0.40611 0.40904 0.42721 0.42932 Eigenvalues --- 0.43305 0.43733 0.46048 0.46091 0.46477 Eigenvalues --- 0.47155 0.47264 0.47523 0.47710 0.48168 Eigenvalues --- 0.48473 0.48784 0.49904 0.51486 0.52333 Eigenvalues --- 0.52686 0.52997 0.54026 0.55631 0.59889 Eigenvalues --- 0.64179 0.67268 1.30504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.44730051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46471259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 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1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 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A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 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3.14135 D85 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.377474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926582 6.672193 2 9 0 -1.993574 10.817250 2.821835 3 9 0 2.363530 9.382174 -0.058469 4 8 0 1.085028 8.419789 4.465495 5 7 0 1.126399 11.195081 5.090716 6 7 0 2.138381 10.916526 5.943551 7 7 0 2.709325 12.614125 4.570786 8 7 0 -0.491441 7.381731 6.489787 9 7 0 3.767691 4.254648 11.992278 10 6 0 3.059568 11.790687 5.592816 11 6 0 1.488267 12.206428 4.283105 12 6 0 -0.102285 10.427907 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366106 7.115848 3.443472 16 6 0 -1.476987 7.878974 5.802320 17 6 0 -2.193312 7.229882 8.033596 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984737 4.723076 11.280296 20 6 0 0.121512 6.431387 8.682720 21 6 0 -0.114413 6.372609 10.060451 22 6 0 0.817941 5.811149 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264763 5.363736 9.025172 25 6 0 1.323246 5.924368 8.178956 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963409 28 6 0 1.279848 9.738284 0.655707 29 6 0 0.315427 10.527906 0.056547 30 6 0 -0.796428 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015573 11.841444 6.094856 33 1 0 0.838753 12.610024 3.519907 34 1 0 0.919196 7.979470 5.321641 35 1 0 -2.207799 8.972053 4.139021 36 1 0 -2.743530 7.004403 8.934282 37 1 0 -1.027645 6.783504 10.475233 38 1 0 0.628482 5.771615 11.980925 39 1 0 3.192441 4.969930 8.626573 40 1 0 1.512520 5.966314 7.113629 41 1 0 1.953112 8.681984 2.395788 42 1 0 0.435088 10.851228 -0.970228 43 1 0 -1.586104 11.502922 0.395114 44 1 0 -0.929095 11.081865 4.838015 45 1 0 -0.242569 10.104485 6.144841 46 1 0 -0.482469 6.499393 3.616567 47 1 0 -2.255742 6.510067 3.627331 48 1 0 -1.374959 7.425220 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479515 3.876184 5.597430 2.845147 0.000000 6 N 5.970058 5.179576 6.199126 3.086729 1.352415 7 N 7.663385 5.329619 5.656419 4.499098 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372236 9 N 9.342498 12.663213 13.171321 9.010968 10.137929 10 C 7.248517 5.844669 6.182429 4.066032 2.084225 11 C 6.630742 4.023474 5.252786 3.812415 1.343877 12 C 4.117068 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698392 3.805328 5.595534 2.958522 5.056297 16 C 1.734963 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533031 4.989462 5.950112 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982236 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050213 21 C 4.700176 8.699634 10.843903 6.077264 7.035206 22 C 6.072747 9.922702 11.642653 6.961932 7.937291 23 C 6.758697 10.191703 11.229811 6.765847 7.979708 24 C 6.291634 9.292774 9.933284 5.614435 7.126037 25 C 4.977399 7.977489 8.994097 4.480364 6.111988 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704773 31 C 5.608284 1.357258 4.059555 3.682649 3.676433 32 H 8.034969 6.918922 6.829397 4.790683 3.126245 33 H 6.814274 3.423947 5.054575 4.302657 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243083 10.611571 6.052374 6.878309 37 H 4.423931 8.705091 11.367147 6.577063 7.286628 38 H 6.769689 10.780656 12.688323 7.981413 8.782761 39 H 7.115333 9.735547 9.776755 5.801489 7.451397 40 H 4.919008 7.365037 7.989450 3.635230 5.619722 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431493 44 H 4.185146 2.295238 6.140512 3.358886 2.074062 45 H 3.535605 3.823142 6.767166 2.724136 2.043197 46 H 4.195027 4.643159 5.469554 2.620238 5.177939 47 H 3.434887 4.389691 6.570524 3.938312 5.960682 48 H 4.593031 3.474046 4.882166 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144527 11.228515 7.628648 0.000000 10 C 1.317482 1.358406 5.731764 9.911934 0.000000 11 C 2.200812 1.319075 5.662720 11.307428 2.087384 12 C 2.438696 3.602768 3.364969 10.019707 3.476148 13 C 3.302529 4.417277 2.968437 10.002863 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936210 3.180530 10.374220 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059966 8.063310 2.302774 7.749629 7.372320 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219245 10.361565 6.488547 1.157307 9.072164 20 C 5.629146 7.863271 2.467351 5.383864 6.848488 21 C 6.532314 8.778749 3.729627 4.825811 7.706458 22 C 7.247117 9.492259 4.874526 3.504984 8.312771 23 C 7.167489 9.375361 5.086740 2.591423 8.141088 24 C 6.351837 8.520993 4.254074 3.506079 7.329290 25 C 5.530201 7.726122 2.875811 4.827494 6.642036 26 C 4.028884 4.377163 4.428327 11.341601 4.662742 27 C 4.402960 4.488230 5.190649 11.520690 4.788670 28 C 5.485127 5.063763 6.536612 12.836568 5.635140 29 C 6.175031 5.519186 7.206666 13.918821 6.306759 30 C 5.915147 5.425258 6.682979 13.780662 6.211381 31 C 4.909174 4.872596 5.357296 12.556623 5.437315 32 H 2.098146 2.150840 6.352810 9.612519 1.081002 33 H 3.229708 2.145554 6.158300 12.254471 3.146472 34 H 3.240290 5.024775 1.926592 8.153872 4.379509 35 H 5.091814 6.134265 3.316792 10.937735 6.148445 36 H 6.934135 8.957829 3.345121 7.701201 8.231031 37 H 6.902299 9.100746 4.065607 5.629547 8.100320 38 H 8.074639 10.298544 5.830891 3.486540 9.107544 39 H 6.608453 8.666979 4.894243 3.488627 7.466194 40 H 5.124976 7.217464 2.531491 5.640640 6.215268 41 H 4.196918 4.556776 4.942401 10.723182 4.594483 42 H 7.120801 6.243620 8.279354 14.921383 7.130500 43 H 6.708264 6.092759 7.438249 14.686553 6.977191 44 H 3.264805 3.956934 4.075646 10.947794 4.120872 45 H 2.523658 4.182059 2.755778 9.192133 3.748616 46 H 5.638685 6.963334 3.005661 9.656878 6.667037 47 H 6.640035 7.924740 3.473646 10.551825 7.746006 48 H 6.091835 6.952067 4.187242 11.338774 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976651 2.526551 1.506891 2.481697 17 C 7.237832 4.808632 4.825708 3.916773 4.665460 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353776 8.949648 8.925086 8.920533 9.277447 20 C 7.387539 5.362552 5.286355 4.937425 5.489191 21 C 8.365390 6.396210 6.523609 6.143408 6.775217 22 C 9.237256 7.470449 7.588000 7.340627 7.892494 23 C 9.237448 7.659376 7.622366 7.539139 7.942407 24 C 8.361374 6.822379 6.598001 6.600064 6.885382 25 C 7.393860 5.630902 5.346541 5.240359 5.574680 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583270 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763872 4.652942 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875567 5.920575 34 H 4.389712 2.661075 1.930696 2.485964 3.081553 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161043 5.769748 5.885204 4.952577 5.662042 37 H 8.606995 6.548221 6.812038 6.305742 7.047742 38 H 10.069880 8.328728 8.547221 8.269709 8.869806 39 H 8.610274 7.278864 6.939966 7.076446 7.228406 40 H 6.852115 5.148916 4.634685 4.618811 4.803954 41 H 4.024892 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056245 43 H 5.006312 5.062278 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814957 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914868 9.551436 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779009 7.973423 7.071314 8.866937 7.150487 33 H 5.740635 7.649361 7.230130 11.270885 8.083603 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773482 8.659131 13.614188 9.865133 44 H 3.389481 5.162146 5.012134 9.861809 6.124743 45 H 2.567880 3.954255 3.546389 8.108512 4.479401 46 H 2.769444 4.792781 4.198933 8.597068 5.102482 47 H 2.685320 4.465110 4.391718 9.445837 5.586993 48 H 3.436883 5.698993 5.407389 10.257710 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029012 7.928263 6.721065 27 C 8.705563 9.613121 9.370696 8.156619 7.073586 28 C 10.085680 10.994660 10.729914 9.494982 8.434875 29 C 10.841096 11.849037 11.710621 10.531135 9.390516 30 C 10.317586 11.424338 11.447892 10.363321 9.135151 31 C 8.963806 10.093230 10.176065 9.142617 7.883902 32 H 7.917758 8.355845 8.079524 7.322075 6.826704 33 H 9.088046 10.045298 10.103820 9.211413 8.163300 34 H 5.109469 5.999509 5.842554 4.729562 3.542732 35 H 6.797257 8.065740 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061019 8.686970 7.420015 6.437873 42 H 11.917880 12.915121 12.748393 11.548520 10.429302 43 H 11.041048 12.199888 12.307099 11.269281 10.008636 44 H 7.079169 8.231562 8.542485 7.773675 6.544823 45 H 5.410668 6.504530 6.799882 6.087505 4.905383 46 H 6.455632 7.444958 7.325065 6.171711 4.940310 47 H 6.781536 7.939879 8.095311 7.133424 5.819750 48 H 7.837391 8.942276 8.944819 7.837685 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441414 7.202614 7.212401 33 H 3.159434 3.675144 4.079840 4.074795 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332943 9.145103 10.510867 11.152283 10.504650 38 H 10.048686 10.634206 12.017459 12.841772 12.370602 39 H 8.152585 8.197114 9.483138 10.611957 10.585451 40 H 5.907100 6.143077 7.482423 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724707 5.634920 5.958560 5.406877 48 H 2.672289 3.194734 3.928173 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010015 4.969381 0.000000 35 H 2.826930 7.126644 4.785354 3.487393 0.000000 36 H 7.859428 8.783210 8.577366 5.236172 5.210872 37 H 9.129110 8.378813 9.263279 5.637378 6.806621 38 H 11.024139 9.108294 10.881033 7.021767 8.932119 39 H 9.440379 7.369182 9.486248 5.014732 8.081936 40 H 7.132109 6.466864 7.583382 2.759720 5.632365 41 H 3.363346 5.283847 4.234966 3.181685 4.520639 42 H 3.383818 7.982219 4.839176 6.933179 6.051494 43 H 2.132395 7.998778 4.107303 6.554534 4.561649 44 H 2.797582 5.158135 2.682902 3.643478 2.564173 45 H 4.097905 4.599054 3.786457 2.557937 3.027844 46 H 4.243008 7.410250 6.252581 2.657550 3.060027 47 H 4.430190 8.593117 6.840827 3.887167 2.515055 48 H 3.071196 7.888894 5.748350 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818535 10.104442 7.357850 5.461411 42 H 11.090582 12.234563 13.913024 11.588410 9.506418 43 H 9.720788 11.144217 13.114240 11.544323 9.240885 44 H 6.057828 7.089700 9.035816 8.288304 6.108091 45 H 4.862746 5.513398 7.320681 6.657472 4.598189 46 H 5.800476 6.886162 8.469142 6.398780 4.061232 47 H 5.352200 6.962525 8.868292 7.552955 5.162339 48 H 6.692196 8.111071 9.929696 8.105341 5.719446 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763450 4.409808 47 H 4.893707 6.871957 5.985336 4.911933 4.828101 48 H 3.557459 5.133455 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713672957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000007 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000519 0.000000088 2 9 0.000000298 0.000000919 0.000000526 3 9 -0.000000145 0.000000535 0.000000033 4 8 -0.000000112 0.000000022 -0.000000063 5 7 0.000000572 -0.000000098 0.000000348 6 7 0.000000478 -0.000000413 0.000000377 7 7 0.000000767 -0.000000306 0.000000481 8 7 -0.000000182 -0.000000092 -0.000000084 9 7 -0.000000378 -0.000001892 -0.000000827 10 6 0.000000662 -0.000000640 0.000000443 11 6 0.000000628 -0.000000008 0.000000560 12 6 0.000000345 0.000000120 0.000000347 13 6 0.000000107 0.000000341 0.000000146 14 6 -0.000000102 0.000000473 0.000000048 15 6 -0.000000382 0.000000682 -0.000000163 16 6 -0.000000104 0.000000323 0.000000020 17 6 -0.000000048 0.000000090 -0.000000069 18 6 -0.000000165 -0.000000130 -0.000000247 19 6 -0.000000753 -0.000001322 -0.000001087 20 6 -0.000000250 -0.000000494 -0.000000392 21 6 -0.000000128 -0.000000676 -0.000000304 22 6 -0.000000034 -0.000001086 -0.000000522 23 6 -0.000000313 -0.000001225 -0.000000555 24 6 -0.000000486 -0.000001041 -0.000000497 25 6 -0.000000344 -0.000000716 -0.000000480 26 6 0.000000072 0.000000502 0.000000222 27 6 -0.000000053 0.000000443 0.000000092 28 6 -0.000000026 0.000000630 0.000000153 29 6 0.000000090 0.000000925 0.000000346 30 6 0.000000209 0.000001018 0.000000453 31 6 0.000000224 0.000000798 0.000000407 32 1 0.000000716 -0.000000840 0.000000366 33 1 0.000000742 0.000000206 0.000000679 34 1 -0.000000133 -0.000000089 -0.000000149 35 1 0.000000008 0.000000744 0.000000222 36 1 -0.000000115 0.000000044 -0.000000063 37 1 -0.000000069 -0.000000516 -0.000000210 38 1 -0.000000174 -0.000001115 -0.000000523 39 1 -0.000000590 -0.000001153 -0.000000785 40 1 -0.000000449 -0.000000554 -0.000000510 41 1 -0.000000140 0.000000203 -0.000000067 42 1 0.000000098 0.000001073 0.000000391 43 1 0.000000305 0.000001242 0.000000612 44 1 0.000000502 0.000000357 0.000000520 45 1 0.000000367 0.000000008 0.000000290 46 1 -0.000000526 0.000000486 -0.000000297 47 1 -0.000000517 0.000000837 -0.000000192 48 1 -0.000000399 0.000000868 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000078 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities 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 56 111 DE= -3.09D-11 DEPred=-5.38D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00254 0.00303 0.00385 0.00566 Eigenvalues --- 0.00868 0.00998 0.01161 0.01563 0.01653 Eigenvalues --- 0.01823 0.01965 0.02060 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02301 0.02334 0.02345 0.02461 Eigenvalues --- 0.02515 0.02758 0.03107 0.03310 0.04379 Eigenvalues --- 0.04742 0.04984 0.05181 0.05450 0.05530 Eigenvalues --- 0.05611 0.05970 0.06730 0.06832 0.07264 Eigenvalues --- 0.07374 0.08497 0.08601 0.09557 0.12530 Eigenvalues --- 0.15284 0.15538 0.15746 0.15802 0.15972 Eigenvalues --- 0.15987 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16025 0.16053 0.16226 0.17294 0.17879 Eigenvalues --- 0.19016 0.19450 0.21249 0.22024 0.22086 Eigenvalues --- 0.22700 0.22897 0.23150 0.23278 0.23724 Eigenvalues --- 0.24029 0.24137 0.24394 0.24765 0.24999 Eigenvalues --- 0.25030 0.25231 0.25790 0.26180 0.26879 Eigenvalues --- 0.28108 0.29181 0.29560 0.30235 0.30893 Eigenvalues --- 0.32704 0.33333 0.34144 0.34581 0.34669 Eigenvalues --- 0.34736 0.34929 0.34972 0.35139 0.35495 Eigenvalues --- 0.35537 0.35578 0.35596 0.35603 0.35680 Eigenvalues --- 0.35858 0.35974 0.36053 0.36357 0.36570 Eigenvalues --- 0.38807 0.40588 0.41273 0.42702 0.43207 Eigenvalues --- 0.43277 0.43795 0.45970 0.46088 0.46562 Eigenvalues --- 0.47151 0.47265 0.47516 0.47752 0.48263 Eigenvalues --- 0.48472 0.48744 0.50060 0.51524 0.52309 Eigenvalues --- 0.52708 0.53006 0.54052 0.55608 0.59913 Eigenvalues --- 0.64118 0.67260 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.59327162D-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: 0.23895 0.76105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A22 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A70 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 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=-2.535751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926595 6.672197 2 9 0 -1.993577 10.817243 2.821830 3 9 0 2.363537 9.382180 -0.058464 4 8 0 1.085030 8.419794 4.465499 5 7 0 1.126391 11.195087 5.090716 6 7 0 2.138371 10.916537 5.943556 7 7 0 2.709315 12.614133 4.570787 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767688 4.254629 11.992271 10 6 0 3.059557 11.790700 5.592822 11 6 0 1.488260 12.206432 4.283104 12 6 0 -0.102290 10.427910 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366097 7.115844 3.443474 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193307 7.229895 8.033601 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984734 4.723062 11.280291 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114403 6.372626 10.060453 22 6 0 0.817950 5.811161 10.914694 23 6 0 2.013823 5.303019 10.398436 24 6 0 2.264752 5.363709 9.025166 25 6 0 1.323237 5.924346 8.178952 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176735 9.297964 1.963411 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315430 10.527904 0.056546 30 6 0 -0.796428 10.886762 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015560 11.841461 6.094866 33 1 0 0.838748 12.610024 3.519902 34 1 0 0.919197 7.979473 5.321643 35 1 0 -2.207798 8.972047 4.139017 36 1 0 -2.743524 7.004420 8.934289 37 1 0 -1.027626 6.783538 10.475237 38 1 0 0.628499 5.771641 11.980928 39 1 0 3.192421 4.969887 8.626563 40 1 0 1.512503 5.966279 7.113623 41 1 0 1.953117 8.681991 2.395793 42 1 0 0.435092 10.851225 -0.970229 43 1 0 -1.586106 11.502914 0.395109 44 1 0 -0.929102 11.081865 4.838012 45 1 0 -0.242575 10.104488 6.144840 46 1 0 -0.482459 6.499392 3.616572 47 1 0 -2.255731 6.510060 3.627331 48 1 0 -1.374949 7.425213 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479502 3.876186 5.597430 2.845146 0.000000 6 N 5.970045 5.179578 6.199129 3.086730 1.352415 7 N 7.663372 5.329621 5.656417 4.499096 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372240 9 N 9.342498 12.663217 13.171319 9.010969 10.137942 10 C 7.248503 5.844671 6.182430 4.066032 2.084225 11 C 6.630731 4.023476 5.252783 3.812413 1.343877 12 C 4.117057 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698400 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275576 17 C 1.718592 6.330206 9.533031 4.989460 5.950102 18 C 2.540229 6.337080 8.792239 4.087016 5.351445 19 C 8.188028 11.552844 12.274389 7.982237 9.146113 20 C 3.985085 7.619670 9.494322 4.760996 6.050216 21 C 4.700176 8.699631 10.843897 6.077257 7.035196 22 C 6.072748 9.922701 11.642647 6.961927 7.937286 23 C 6.758696 10.191706 11.229809 6.765847 7.979717 24 C 6.291633 9.292781 9.933288 5.614443 7.126060 25 C 4.977398 7.977496 8.994101 4.480373 6.112009 26 C 5.272502 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704774 31 C 5.608280 1.357258 4.059555 3.682649 3.676434 32 H 8.034955 6.918924 6.829400 4.790683 3.126245 33 H 6.814264 3.423950 5.054568 4.302654 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454006 7.243079 10.611570 6.052371 6.878298 37 H 4.423932 8.705084 11.367136 6.577051 7.286606 38 H 6.769690 10.780652 12.688314 7.981404 8.782749 39 H 7.115332 9.735558 9.776762 5.801501 7.451430 40 H 4.919006 7.365048 7.989460 3.635248 5.619756 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357139 2.554438 4.505876 5.762696 5.431494 44 H 4.185135 2.295239 6.140512 3.358886 2.074062 45 H 3.535591 3.823142 6.767165 2.724136 2.043196 46 H 4.195034 4.643159 5.469557 2.620237 5.177939 47 H 3.434900 4.389691 6.570525 3.938311 5.960682 48 H 4.593038 3.474048 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144542 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307441 2.087384 12 C 2.438696 3.602768 3.364974 10.019716 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476770 10.046215 5.732267 15 C 5.742558 6.936210 3.180525 10.374210 6.786781 16 C 4.724143 6.439216 1.300447 8.885830 5.993805 17 C 6.059955 8.063300 2.302774 7.749628 7.372308 18 C 5.255849 7.376199 1.381629 6.857402 6.558246 19 C 8.219259 10.361578 6.488546 1.157307 9.072178 20 C 5.629148 7.863273 2.467350 5.383864 6.848490 21 C 6.532301 8.778737 3.729626 4.825811 7.706444 22 C 7.247109 9.492252 4.874525 3.504984 8.312762 23 C 7.167500 9.375371 5.086739 2.591423 8.141098 24 C 6.351865 8.521019 4.254074 3.506078 7.329318 25 C 5.530227 7.726145 2.875812 4.827494 6.642062 26 C 4.028886 4.377163 4.428328 11.341603 4.662744 27 C 4.402962 4.488228 5.190649 11.520690 4.788672 28 C 5.485130 5.063763 6.536612 12.836567 5.635142 29 C 6.175033 5.519186 7.206667 13.918821 6.306761 30 C 5.915149 5.425259 6.682980 13.780664 6.211384 31 C 4.909176 4.872598 5.357297 12.556626 5.437318 32 H 2.098146 2.150840 6.352813 9.612536 1.081002 33 H 3.229708 2.145554 6.158303 12.254483 3.146472 34 H 3.240294 5.024776 1.926592 8.153873 4.379512 35 H 5.091815 6.134266 3.316793 10.937735 6.148445 36 H 6.934121 8.957816 3.345121 7.701200 8.231016 37 H 6.902271 9.100719 4.065605 5.629547 8.100291 38 H 8.074622 10.298528 5.830890 3.486540 9.107525 39 H 6.608495 8.667018 4.894244 3.488627 7.466239 40 H 5.125019 7.217501 2.531493 5.640640 6.215310 41 H 4.196920 4.556773 4.942401 10.723180 4.594483 42 H 7.120804 6.243620 8.279354 14.921383 7.130502 43 H 6.708266 6.092762 7.438250 14.686555 6.977194 44 H 3.264805 3.956935 4.075650 10.947804 4.120872 45 H 2.523656 4.182059 2.755784 9.192144 3.748615 46 H 5.638685 6.963333 3.005654 9.656865 6.667037 47 H 6.640035 7.924740 3.473640 10.551813 7.746005 48 H 6.091835 6.952067 4.187238 11.338764 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825704 3.916773 4.665464 18 C 6.683507 4.390950 4.276058 3.673052 4.351095 19 C 10.353787 8.949656 8.925089 8.920532 9.277438 20 C 7.387542 5.362556 5.286355 4.937424 5.489186 21 C 8.365380 6.396204 6.523604 6.143406 6.775214 22 C 9.237251 7.470446 7.587996 7.340625 7.892490 23 C 9.237457 7.659383 7.622368 7.539138 7.942399 24 C 8.361396 6.822396 6.598009 6.600063 6.885371 25 C 7.393881 5.630919 5.346549 5.240359 5.574669 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733258 3.583269 2.536151 3.621077 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389713 2.661078 1.930696 2.485963 3.081549 35 H 4.913538 2.739266 2.163947 1.091797 2.153539 36 H 8.161032 5.769738 5.885201 4.952577 5.662047 37 H 8.606973 6.548205 6.812027 6.305739 7.047743 38 H 10.069867 8.328720 8.547215 8.269707 8.869804 39 H 8.610308 7.278888 6.939979 7.076447 7.228391 40 H 6.852148 5.148942 4.634700 4.618812 4.803939 41 H 4.024888 3.829149 2.732846 3.865113 3.816757 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006313 5.062278 4.689683 5.088593 5.346710 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074398 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963216 12.726333 9.094279 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779006 7.973410 7.071311 8.866952 7.150489 33 H 5.740634 7.649354 7.230129 11.270895 8.083605 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924265 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773480 8.659130 13.614190 9.865133 44 H 3.389480 5.162139 5.012134 9.861818 6.124747 45 H 2.567878 3.954246 3.546389 8.108523 4.479406 46 H 2.769444 4.792784 4.198930 8.597056 5.102475 47 H 2.685321 4.465117 4.391717 9.445826 5.586988 48 H 3.436883 5.698996 5.407387 10.257700 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073292 9.029014 7.928270 6.721072 27 C 8.705557 9.613115 9.370696 8.156625 7.073592 28 C 10.085674 10.994655 10.729913 9.494986 8.434880 29 C 10.841091 11.849032 11.710621 10.531140 9.390521 30 C 10.317582 11.424334 11.447893 10.363327 9.135157 31 C 8.963802 10.093227 10.176067 9.142623 7.883908 32 H 7.917742 8.355835 8.079535 7.322107 6.826732 33 H 9.088038 10.045293 10.103828 9.211433 8.163318 34 H 5.109463 5.999504 5.842554 4.729569 3.542741 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267698 9.061012 8.686969 7.420020 6.437879 42 H 11.917875 12.915116 12.748393 11.548524 10.429307 43 H 11.041044 12.199886 12.307101 11.269287 10.008641 44 H 7.079164 8.231560 8.542493 7.773691 6.544839 45 H 5.410661 6.504528 6.799891 6.087525 4.905402 46 H 6.455628 7.444952 7.325053 6.171696 4.940296 47 H 6.781536 7.939876 8.095301 7.133408 5.819735 48 H 7.837388 8.942271 8.944811 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441417 7.202617 7.212405 33 H 3.159431 3.675138 4.079834 4.074791 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332934 9.145093 10.510857 11.152273 10.504641 38 H 10.048680 10.634197 12.017450 12.841765 12.370596 39 H 8.152595 8.197124 9.483147 10.611966 10.585460 40 H 5.907113 6.143089 7.482434 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969380 0.000000 35 H 2.826930 7.126644 4.785354 3.487392 0.000000 36 H 7.859425 8.783194 8.577357 5.236169 5.210872 37 H 9.129101 8.378780 9.263259 5.637368 6.806619 38 H 11.024133 9.108272 10.881022 7.021759 8.932118 39 H 9.440389 7.369232 9.486278 5.014744 8.081938 40 H 7.132120 6.466909 7.583410 2.759738 5.632367 41 H 3.363346 5.283849 4.234960 3.181685 4.520639 42 H 3.383818 7.982223 4.839172 6.933178 6.051493 43 H 2.132396 7.998781 4.107303 6.554534 4.561648 44 H 2.797582 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243010 7.410250 6.252580 2.657545 3.060027 47 H 4.430190 8.593117 6.840826 3.887163 2.515055 48 H 3.071198 7.888895 5.748348 3.758131 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818524 10.104433 7.357859 5.461423 42 H 11.090580 12.234554 13.913017 11.588418 9.506428 43 H 9.720785 11.144209 13.114235 11.544332 9.240894 44 H 6.057819 7.089685 9.035809 8.288327 6.108114 45 H 4.862735 5.513380 7.320674 6.657499 4.598218 46 H 5.800481 6.886162 8.469137 6.398761 4.061212 47 H 5.352208 6.962532 8.868293 7.552934 5.162317 48 H 6.692200 8.111071 9.929693 8.105327 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893707 6.871958 5.985336 4.911934 4.828101 48 H 3.557459 5.133457 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713722264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2450 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000457 0.000000107 2 9 0.000000324 0.000000922 0.000000523 3 9 -0.000000146 0.000000524 0.000000028 4 8 -0.000000072 0.000000011 -0.000000080 5 7 0.000000546 -0.000000134 0.000000434 6 7 0.000000478 -0.000000460 0.000000290 7 7 0.000000819 -0.000000350 0.000000565 8 7 -0.000000186 0.000000021 -0.000000176 9 7 -0.000000491 -0.000001804 -0.000000928 10 6 0.000000651 -0.000000542 0.000000365 11 6 0.000000649 -0.000000021 0.000000585 12 6 0.000000395 0.000000186 0.000000354 13 6 0.000000034 0.000000262 0.000000156 14 6 -0.000000082 0.000000541 0.000000064 15 6 -0.000000413 0.000000683 -0.000000146 16 6 -0.000000055 0.000000286 0.000000022 17 6 -0.000000126 0.000000075 -0.000000079 18 6 -0.000000190 -0.000000147 -0.000000188 19 6 -0.000000441 -0.000001528 -0.000000802 20 6 -0.000000234 -0.000000509 -0.000000334 21 6 -0.000000172 -0.000000708 -0.000000327 22 6 -0.000000254 -0.000001026 -0.000000500 23 6 -0.000000349 -0.000001186 -0.000000647 24 6 -0.000000432 -0.000000990 -0.000000638 25 6 -0.000000355 -0.000000654 -0.000000505 26 6 0.000000079 0.000000520 0.000000200 27 6 -0.000000033 0.000000419 0.000000077 28 6 -0.000000040 0.000000634 0.000000147 29 6 0.000000099 0.000000921 0.000000346 30 6 0.000000218 0.000001020 0.000000469 31 6 0.000000171 0.000000831 0.000000394 32 1 0.000000707 -0.000000860 0.000000354 33 1 0.000000713 0.000000236 0.000000658 34 1 -0.000000132 -0.000000087 -0.000000125 35 1 0.000000022 0.000000749 0.000000226 36 1 -0.000000110 0.000000035 -0.000000082 37 1 -0.000000063 -0.000000585 -0.000000217 38 1 -0.000000184 -0.000001173 -0.000000486 39 1 -0.000000537 -0.000001112 -0.000000772 40 1 -0.000000419 -0.000000518 -0.000000503 41 1 -0.000000147 0.000000191 -0.000000065 42 1 0.000000101 0.000001074 0.000000392 43 1 0.000000312 0.000001252 0.000000620 44 1 0.000000482 0.000000359 0.000000510 45 1 0.000000355 -0.000000001 0.000000298 46 1 -0.000000515 0.000000482 -0.000000296 47 1 -0.000000514 0.000000838 -0.000000193 48 1 -0.000000400 0.000000867 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000528 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 0.000000014 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities 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 56 112 DE= 2.73D-11 DEPred=-2.54D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00286 0.00365 0.00413 0.00584 Eigenvalues --- 0.00867 0.01004 0.01167 0.01568 0.01652 Eigenvalues --- 0.01823 0.01964 0.02063 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02352 0.02463 Eigenvalues --- 0.02514 0.02761 0.03107 0.03308 0.04380 Eigenvalues --- 0.04733 0.05022 0.05178 0.05438 0.05527 Eigenvalues --- 0.05611 0.05972 0.06727 0.06751 0.07249 Eigenvalues --- 0.07430 0.08495 0.08612 0.09549 0.12493 Eigenvalues --- 0.15183 0.15510 0.15733 0.15803 0.15971 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16050 0.16210 0.17238 0.17839 Eigenvalues --- 0.18994 0.19436 0.21301 0.22020 0.22108 Eigenvalues --- 0.22764 0.22907 0.23156 0.23225 0.23721 Eigenvalues --- 0.23955 0.24135 0.24436 0.24778 0.24997 Eigenvalues --- 0.25037 0.25234 0.25786 0.26176 0.26893 Eigenvalues --- 0.27990 0.29103 0.29552 0.30227 0.30742 Eigenvalues --- 0.32554 0.33274 0.34149 0.34566 0.34658 Eigenvalues --- 0.34730 0.34877 0.34955 0.35114 0.35492 Eigenvalues --- 0.35536 0.35577 0.35595 0.35603 0.35676 Eigenvalues --- 0.35847 0.35963 0.36046 0.36364 0.36567 Eigenvalues --- 0.38613 0.40584 0.41083 0.42718 0.43059 Eigenvalues --- 0.43355 0.43735 0.45860 0.46075 0.46508 Eigenvalues --- 0.47180 0.47262 0.47517 0.47682 0.48120 Eigenvalues --- 0.48488 0.48695 0.49944 0.51468 0.52301 Eigenvalues --- 0.52673 0.52994 0.54025 0.55626 0.59880 Eigenvalues --- 0.64140 0.67060 1.30625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.91978623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42980568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.896077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926585 6.672194 2 9 0 -1.993574 10.817249 2.821834 3 9 0 2.363532 9.382176 -0.058468 4 8 0 1.085028 8.419790 4.465496 5 7 0 1.126397 11.195082 5.090716 6 7 0 2.138378 10.916528 5.943552 7 7 0 2.709322 12.614126 4.570787 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767691 4.254644 11.992277 10 6 0 3.059566 11.790689 5.592817 11 6 0 1.488265 12.206429 4.283106 12 6 0 -0.102286 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366104 7.115847 3.443472 16 6 0 -1.476986 7.878974 5.802320 17 6 0 -2.193311 7.229885 8.033597 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984737 4.723073 11.280295 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114411 6.372613 10.060452 22 6 0 0.817943 5.811152 10.914694 23 6 0 2.013825 5.303027 10.398439 24 6 0 2.264761 5.363730 9.025171 25 6 0 1.323244 5.924363 8.178955 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297961 1.963409 28 6 0 1.279849 9.738285 0.655708 29 6 0 0.315428 10.527905 0.056546 30 6 0 -0.796428 10.886766 0.807893 31 6 0 -0.896780 10.445719 2.113911 32 1 0 4.015570 11.841447 6.094858 33 1 0 0.838752 12.610024 3.519907 34 1 0 0.919196 7.979471 5.321641 35 1 0 -2.207798 8.972052 4.139020 36 1 0 -2.743528 7.004407 8.934284 37 1 0 -1.027641 6.783512 10.475234 38 1 0 0.628486 5.771622 11.980926 39 1 0 3.192436 4.969920 8.626571 40 1 0 1.512516 5.966306 7.113628 41 1 0 1.953113 8.681985 2.395789 42 1 0 0.435089 10.851228 -0.970228 43 1 0 -1.586105 11.502920 0.395113 44 1 0 -0.929097 11.081865 4.838015 45 1 0 -0.242570 10.104485 6.144840 46 1 0 -0.482467 6.499393 3.616567 47 1 0 -2.255739 6.510065 3.627331 48 1 0 -1.374957 7.425218 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479512 3.876185 5.597430 2.845147 0.000000 6 N 5.970055 5.179577 6.199127 3.086729 1.352415 7 N 7.663382 5.329619 5.656419 4.499098 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372237 9 N 9.342498 12.663214 13.171321 9.010968 10.137931 10 C 7.248513 5.844670 6.182429 4.066032 2.084225 11 C 6.630739 4.023474 5.252786 3.812415 1.343877 12 C 4.117065 2.997209 5.824926 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698394 3.805328 5.595535 2.958521 5.056297 16 C 1.734963 4.217063 7.166451 2.939983 4.275577 17 C 1.718592 6.330209 9.533031 4.989462 5.950109 18 C 2.540229 6.337081 8.792239 4.087017 5.351446 19 C 8.188028 11.552841 12.274391 7.982236 9.146104 20 C 3.985085 7.619670 9.494323 4.760997 6.050213 21 C 4.700176 8.699634 10.843901 6.077262 7.035203 22 C 6.072747 9.922702 11.642651 6.961931 7.937290 23 C 6.758696 10.191704 11.229811 6.765847 7.979710 24 C 6.291634 9.292776 9.933285 5.614437 7.126042 25 C 4.977399 7.977491 8.994099 4.480367 6.111993 26 C 5.272504 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142535 30 C 6.921647 2.343918 3.605512 4.796239 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034965 6.918922 6.829397 4.790682 3.126245 33 H 6.814271 3.423948 5.054575 4.302657 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243082 10.611571 6.052373 6.878306 37 H 4.423931 8.705089 11.367144 6.577060 7.286622 38 H 6.769689 10.780655 12.688321 7.981411 8.782758 39 H 7.115333 9.735550 9.776757 5.801492 7.451405 40 H 4.919007 7.365040 7.989452 3.635235 5.619730 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505876 5.762696 5.431494 44 H 4.185144 2.295238 6.140512 3.358886 2.074062 45 H 3.535601 3.823142 6.767166 2.724136 2.043197 46 H 4.195029 4.643159 5.469555 2.620237 5.177939 47 H 3.434890 4.389691 6.570525 3.938311 5.960682 48 H 4.593033 3.474047 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144530 11.228517 7.628647 0.000000 10 C 1.317482 1.358406 5.731765 9.911937 0.000000 11 C 2.200812 1.319075 5.662720 11.307431 2.087384 12 C 2.438696 3.602768 3.364970 10.019709 3.476148 13 C 3.302529 4.417277 2.968438 10.002864 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732266 15 C 5.742558 6.936210 3.180529 10.374218 6.786780 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059963 8.063307 2.302774 7.749629 7.372317 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219248 10.361567 6.488547 1.157307 9.072166 20 C 5.629146 7.863271 2.467351 5.383864 6.848487 21 C 6.532311 8.778746 3.729627 4.825811 7.706454 22 C 7.247114 9.492256 4.874526 3.504984 8.312768 23 C 7.167491 9.375363 5.086740 2.591423 8.141089 24 C 6.351843 8.520999 4.254074 3.506079 7.329295 25 C 5.530207 7.726127 2.875811 4.827494 6.642041 26 C 4.028884 4.377163 4.428327 11.341602 4.662742 27 C 4.402960 4.488229 5.190649 11.520690 4.788670 28 C 5.485128 5.063763 6.536612 12.836568 5.635140 29 C 6.175031 5.519186 7.206667 13.918821 6.306759 30 C 5.915147 5.425258 6.682979 13.780663 6.211382 31 C 4.909175 4.872597 5.357296 12.556624 5.437316 32 H 2.098146 2.150840 6.352810 9.612521 1.081002 33 H 3.229708 2.145554 6.158300 12.254473 3.146472 34 H 3.240291 5.024775 1.926592 8.153872 4.379510 35 H 5.091814 6.134265 3.316792 10.937735 6.148444 36 H 6.934131 8.957826 3.345121 7.701200 8.231026 37 H 6.902292 9.100739 4.065607 5.629547 8.100313 38 H 8.074634 10.298539 5.830891 3.486539 9.107538 39 H 6.608462 8.666988 4.894244 3.488627 7.466204 40 H 5.124986 7.217472 2.531491 5.640639 6.215277 41 H 4.196918 4.556775 4.942401 10.723181 4.594483 42 H 7.120801 6.243620 8.279354 14.921383 7.130500 43 H 6.708264 6.092760 7.438249 14.686553 6.977191 44 H 3.264805 3.956934 4.075647 10.947796 4.120872 45 H 2.523658 4.182059 2.755779 9.192135 3.748615 46 H 5.638685 6.963334 3.005660 9.656876 6.667037 47 H 6.640035 7.924740 3.473644 10.551823 7.746005 48 H 6.091835 6.952067 4.187242 11.338772 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237830 4.808630 4.825707 3.916773 4.665461 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353778 8.949649 8.925087 8.920533 9.277445 20 C 7.387539 5.362553 5.286355 4.937424 5.489190 21 C 8.365387 6.396208 6.523608 6.143407 6.775216 22 C 9.237254 7.470448 7.587999 7.340626 7.892493 23 C 9.237450 7.659377 7.622367 7.539139 7.942405 24 C 8.361379 6.822383 6.598003 6.600064 6.885380 25 C 7.393865 5.630906 5.346543 5.240359 5.574678 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583269 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875567 5.920575 34 H 4.389712 2.661076 1.930696 2.485964 3.081552 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161040 5.769745 5.885203 4.952577 5.662043 37 H 8.606989 6.548217 6.812035 6.305742 7.047743 38 H 10.069876 8.328725 8.547220 8.269709 8.869806 39 H 8.610282 7.278869 6.939970 7.076447 7.228403 40 H 6.852123 5.148922 4.634688 4.618812 4.803951 41 H 4.024892 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056246 43 H 5.006312 5.062278 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814957 4.226703 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074399 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292236 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914868 9.551436 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779008 7.973419 7.071313 8.866940 7.150487 33 H 5.740635 7.649359 7.230130 11.270886 8.083603 34 H 2.445985 4.195746 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293477 9.781190 6.924265 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773481 8.659130 13.614188 9.865133 44 H 3.389481 5.162144 5.012134 9.861811 6.124744 45 H 2.567879 3.954253 3.546389 8.108514 4.479402 46 H 2.769444 4.792782 4.198933 8.597066 5.102481 47 H 2.685320 4.465112 4.391718 9.445835 5.586992 48 H 3.436883 5.698993 5.407389 10.257708 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029013 7.928265 6.721067 27 C 8.705562 9.613120 9.370696 8.156621 7.073588 28 C 10.085679 10.994659 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531136 9.390518 30 C 10.317585 11.424337 11.447892 10.363323 9.135153 31 C 8.963805 10.093229 10.176065 9.142618 7.883904 32 H 7.917753 8.355842 8.079525 7.322082 6.826710 33 H 9.088044 10.045296 10.103822 9.211418 8.163304 34 H 5.109468 5.999508 5.842554 4.729564 3.542735 35 H 6.797257 8.065739 8.394294 7.543092 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061017 8.686970 7.420017 6.437875 42 H 11.917879 12.915119 12.748393 11.548521 10.429304 43 H 11.041047 12.199888 12.307100 11.269283 10.008637 44 H 7.079168 8.231561 8.542487 7.773678 6.544827 45 H 5.410666 6.504529 6.799884 6.087510 4.905387 46 H 6.455632 7.444958 7.325063 6.171709 4.940307 47 H 6.781536 7.939878 8.095309 7.133421 5.819747 48 H 7.837390 8.942275 8.944818 7.837683 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441415 7.202614 7.212402 33 H 3.159434 3.675143 4.079840 4.074795 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308963 8.319971 9.601900 10.029281 9.214236 37 H 8.332941 9.145101 10.510865 11.152280 10.504648 38 H 10.048685 10.634204 12.017457 12.841770 12.370600 39 H 8.152587 8.197117 9.483140 10.611960 10.585453 40 H 5.907104 6.143080 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649364 4.728940 5.435007 5.218837 47 H 4.008403 4.724707 5.634921 5.958560 5.406878 48 H 2.672289 3.194734 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010016 4.969381 0.000000 35 H 2.826930 7.126643 4.785354 3.487392 0.000000 36 H 7.859427 8.783206 8.577363 5.236171 5.210872 37 H 9.129107 8.378804 9.263273 5.637376 6.806620 38 H 11.024137 9.108288 10.881030 7.021765 8.932119 39 H 9.440381 7.369193 9.486255 5.014736 8.081937 40 H 7.132112 6.466874 7.583389 2.759724 5.632366 41 H 3.363346 5.283847 4.234966 3.181685 4.520639 42 H 3.383818 7.982219 4.839176 6.933179 6.051494 43 H 2.132395 7.998779 4.107304 6.554534 4.561649 44 H 2.797582 5.158134 2.682903 3.643478 2.564173 45 H 4.097905 4.599054 3.786457 2.557938 3.027844 46 H 4.243008 7.410250 6.252582 2.657549 3.060027 47 H 4.430190 8.593116 6.840827 3.887166 2.515055 48 H 3.071197 7.888894 5.748350 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818532 10.104440 7.357852 5.461414 42 H 11.090582 12.234561 13.913022 11.588412 9.506421 43 H 9.720787 11.144215 13.114239 11.544325 9.240887 44 H 6.057826 7.089696 9.035814 8.288309 6.108096 45 H 4.862743 5.513393 7.320679 6.657478 4.598196 46 H 5.800478 6.886163 8.469142 6.398776 4.061228 47 H 5.352202 6.962527 8.868292 7.552951 5.162334 48 H 6.692197 8.111071 9.929695 8.105338 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186170 6.067955 1.770419 0.000000 46 H 3.490854 6.388980 6.052361 4.763451 4.409808 47 H 4.893707 6.871957 5.985336 4.911934 4.828101 48 H 3.557459 5.133456 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713758878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000005 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000497 0.000000062 2 9 0.000000291 0.000000923 0.000000531 3 9 -0.000000136 0.000000532 0.000000023 4 8 -0.000000108 0.000000022 -0.000000040 5 7 0.000000513 -0.000000042 0.000000358 6 7 0.000000576 -0.000000445 0.000000356 7 7 0.000000722 -0.000000303 0.000000513 8 7 -0.000000159 -0.000000084 -0.000000052 9 7 -0.000000481 -0.000001825 -0.000000920 10 6 0.000000676 -0.000000638 0.000000474 11 6 0.000000673 -0.000000015 0.000000494 12 6 0.000000295 0.000000093 0.000000344 13 6 0.000000121 0.000000351 0.000000101 14 6 -0.000000103 0.000000498 0.000000058 15 6 -0.000000385 0.000000687 -0.000000151 16 6 -0.000000208 0.000000361 -0.000000065 17 6 -0.000000017 0.000000072 -0.000000084 18 6 -0.000000150 -0.000000168 -0.000000128 19 6 -0.000000398 -0.000001538 -0.000000768 20 6 -0.000000248 -0.000000489 -0.000000411 21 6 -0.000000151 -0.000000669 -0.000000397 22 6 -0.000000233 -0.000001012 -0.000000452 23 6 -0.000000414 -0.000001167 -0.000000644 24 6 -0.000000453 -0.000001007 -0.000000720 25 6 -0.000000428 -0.000000663 -0.000000469 26 6 0.000000067 0.000000519 0.000000204 27 6 -0.000000090 0.000000446 0.000000114 28 6 -0.000000024 0.000000615 0.000000169 29 6 0.000000090 0.000000930 0.000000332 30 6 0.000000192 0.000001026 0.000000468 31 6 0.000000272 0.000000770 0.000000417 32 1 0.000000712 -0.000000845 0.000000355 33 1 0.000000744 0.000000200 0.000000692 34 1 -0.000000103 -0.000000098 -0.000000139 35 1 0.000000005 0.000000733 0.000000225 36 1 -0.000000111 0.000000036 -0.000000073 37 1 -0.000000061 -0.000000549 -0.000000206 38 1 -0.000000167 -0.000001149 -0.000000487 39 1 -0.000000540 -0.000001150 -0.000000770 40 1 -0.000000429 -0.000000542 -0.000000494 41 1 -0.000000144 0.000000202 -0.000000073 42 1 0.000000099 0.000001076 0.000000386 43 1 0.000000305 0.000001250 0.000000610 44 1 0.000000500 0.000000359 0.000000519 45 1 0.000000370 0.000000010 0.000000301 46 1 -0.000000525 0.000000483 -0.000000299 47 1 -0.000000517 0.000000837 -0.000000191 48 1 -0.000000399 0.000000868 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000041 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities 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 56 113 DE= 2.82D-11 DEPred=-1.90D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00238 0.00273 0.00317 0.00387 0.00567 Eigenvalues --- 0.00866 0.01001 0.01155 0.01558 0.01652 Eigenvalues --- 0.01823 0.01965 0.02061 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02346 0.02463 Eigenvalues --- 0.02514 0.02764 0.03109 0.03311 0.04376 Eigenvalues --- 0.04741 0.05012 0.05178 0.05448 0.05531 Eigenvalues --- 0.05613 0.05971 0.06727 0.06773 0.07248 Eigenvalues --- 0.07272 0.08496 0.08610 0.09555 0.12509 Eigenvalues --- 0.15275 0.15498 0.15740 0.15803 0.15972 Eigenvalues --- 0.15984 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16051 0.16220 0.17266 0.17875 Eigenvalues --- 0.19013 0.19439 0.21276 0.22020 0.22075 Eigenvalues --- 0.22731 0.22901 0.23143 0.23246 0.23721 Eigenvalues --- 0.24004 0.24137 0.24424 0.24771 0.24998 Eigenvalues --- 0.25037 0.25233 0.25786 0.26180 0.26865 Eigenvalues --- 0.28067 0.29156 0.29556 0.30231 0.30804 Eigenvalues --- 0.32526 0.33254 0.34166 0.34569 0.34661 Eigenvalues --- 0.34729 0.34907 0.34959 0.35120 0.35494 Eigenvalues --- 0.35537 0.35577 0.35596 0.35603 0.35681 Eigenvalues --- 0.35850 0.35973 0.36046 0.36374 0.36578 Eigenvalues --- 0.38595 0.40576 0.41132 0.42721 0.43068 Eigenvalues --- 0.43341 0.43750 0.45868 0.46084 0.46523 Eigenvalues --- 0.47193 0.47266 0.47515 0.47708 0.48146 Eigenvalues --- 0.48487 0.48693 0.50000 0.51527 0.52279 Eigenvalues --- 0.52692 0.52995 0.54056 0.55608 0.59873 Eigenvalues --- 0.64125 0.67071 1.30708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.64962499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38362942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.429333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977354 7.926627 6.672208 2 9 0 -1.993586 10.817226 2.821819 3 9 0 2.363554 9.382195 -0.058453 4 8 0 1.085036 8.419809 4.465507 5 7 0 1.126373 11.195102 5.090718 6 7 0 2.138345 10.916566 5.943571 7 7 0 2.709293 12.614152 4.570791 8 7 0 -0.491438 7.381720 6.489783 9 7 0 3.767678 4.254584 11.992255 10 6 0 3.059530 11.790731 5.592837 11 6 0 1.488244 12.206441 4.283099 12 6 0 -0.102304 10.427916 5.114144 13 6 0 -0.055353 9.191513 4.177613 14 6 0 -1.350353 8.337793 4.372575 15 6 0 -1.366074 7.115832 3.443479 16 6 0 -1.476980 7.878977 5.802320 17 6 0 -2.193296 7.229926 8.033611 18 6 0 -0.873908 7.013875 7.765441 19 6 0 2.984727 4.723026 11.280278 20 6 0 0.121516 6.431385 8.682719 21 6 0 -0.114376 6.372667 10.060458 22 6 0 0.817974 5.811191 10.914695 23 6 0 2.013819 5.302995 10.398427 24 6 0 2.264725 5.363643 9.025151 25 6 0 1.323213 5.924291 8.178940 26 6 0 0.067498 9.650293 2.727966 27 6 0 1.176743 9.297973 1.963417 28 6 0 1.279863 9.738294 0.655715 29 6 0 0.315436 10.527901 0.056545 30 6 0 -0.796429 10.886750 0.807884 31 6 0 -0.896783 10.445707 2.113903 32 1 0 4.015527 11.841504 6.094891 33 1 0 0.838737 12.610020 3.519885 34 1 0 0.919200 7.979480 5.321646 35 1 0 -2.207796 8.972031 4.139007 36 1 0 -2.743509 7.004465 8.934306 37 1 0 -1.027577 6.783622 10.475248 38 1 0 0.628541 5.771705 11.980933 39 1 0 3.192372 4.969778 8.626540 40 1 0 1.512460 5.966193 7.113607 41 1 0 1.953129 8.682008 2.395803 42 1 0 0.435099 10.851221 -0.970230 43 1 0 -1.586111 11.502893 0.395097 44 1 0 -0.929119 11.081865 4.838004 45 1 0 -0.242591 10.104497 6.144837 46 1 0 -0.482432 6.499388 3.616587 47 1 0 -2.255704 6.510042 3.627333 48 1 0 -1.374920 7.425196 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914149 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649276 4.234056 4.798647 0.000000 5 N 5.479472 3.876188 5.597429 2.845144 0.000000 6 N 5.970010 5.179581 6.199138 3.086734 1.352415 7 N 7.663341 5.329627 5.656410 4.499090 2.188530 8 N 2.551466 5.245294 7.418375 2.767777 4.372251 9 N 9.342497 12.663227 13.171315 9.010971 10.137973 10 C 7.248469 5.844676 6.182436 4.066032 2.084225 11 C 6.630702 4.023480 5.252771 3.812405 1.343877 12 C 4.117029 2.997209 5.824925 2.421363 1.448713 13 C 4.044877 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875193 2.438541 3.848911 15 C 3.698419 3.805331 5.595539 2.958519 5.056296 16 C 1.734963 4.217058 7.166452 2.939982 4.275572 17 C 1.718592 6.330196 9.533030 4.989454 5.950080 18 C 2.540229 6.337078 8.792237 4.087013 5.351442 19 C 8.188027 11.552853 12.274386 7.982239 9.146141 20 C 3.985085 7.619672 9.494320 4.760995 6.050224 21 C 4.700178 8.699622 10.843881 6.077241 7.035172 22 C 6.072749 9.922696 11.642632 6.961913 7.937274 23 C 6.758695 10.191713 11.229806 6.765848 7.979740 24 C 6.291631 9.292798 9.933297 5.614461 7.126115 25 C 4.977395 7.977513 8.994113 4.480393 6.112062 26 C 5.272494 2.370360 3.620481 2.359772 3.015003 27 C 6.427272 3.618835 2.345969 2.653307 3.658093 28 C 7.589745 4.070819 1.345819 4.036196 4.670664 29 C 7.834289 3.614143 2.349607 4.947250 5.142535 30 C 6.921637 2.343918 3.605512 4.796239 4.704775 31 C 5.608269 1.357258 4.059555 3.682649 3.676435 32 H 8.034920 6.918929 6.829411 4.790685 3.126245 33 H 6.814239 3.423954 5.054545 4.302642 2.133598 34 H 4.124311 4.773495 5.744497 0.976917 3.230553 35 H 2.846436 2.277194 6.219658 3.354742 4.118796 36 H 2.454007 7.243067 10.611569 6.052364 6.878269 37 H 4.423935 8.705062 11.367111 6.577023 7.286551 38 H 6.769692 10.780641 12.688292 7.981383 8.782719 39 H 7.115328 9.735584 9.776783 5.801533 7.451513 40 H 4.919000 7.365074 7.989485 3.635293 5.619842 41 H 6.570228 4.507461 2.584973 2.259648 3.776470 42 H 8.865942 4.503254 2.590041 5.990110 6.109926 43 H 7.357130 2.554438 4.505876 5.762696 5.431497 44 H 4.185104 2.295239 6.140510 3.358886 2.074063 45 H 3.535557 3.823142 6.767165 2.724135 2.043196 46 H 4.195053 4.643163 5.469565 2.620236 5.177938 47 H 3.434931 4.389691 6.570528 3.938311 5.960682 48 H 4.593056 3.474052 4.882167 3.364392 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439509 6.426940 0.000000 9 N 9.144578 11.228565 7.628646 0.000000 10 C 1.317482 1.358406 5.731776 9.911989 0.000000 11 C 2.200812 1.319075 5.662731 11.307473 2.087384 12 C 2.438695 3.602768 3.364984 10.019740 3.476148 13 C 3.302533 4.417275 2.968443 10.002873 4.296660 14 C 4.614013 5.899768 2.476769 10.046211 5.732267 15 C 5.742560 6.936207 3.180512 10.374185 6.786780 16 C 4.724138 6.439211 1.300447 8.885829 5.993799 17 C 6.059926 8.063275 2.302774 7.749628 7.372279 18 C 5.255843 7.376193 1.381628 6.857401 6.558239 19 C 8.219291 10.361609 6.488545 1.157307 9.072212 20 C 5.629155 7.863278 2.467350 5.383863 6.848495 21 C 6.532269 8.778706 3.729622 4.825812 7.706408 22 C 7.247090 9.492233 4.874522 3.504984 8.312740 23 C 7.167526 9.375395 5.086738 2.591423 8.141125 24 C 6.351934 8.521082 4.254075 3.506078 7.329389 25 C 5.530292 7.726202 2.875814 4.827494 6.642126 26 C 4.028892 4.377162 4.428329 11.341607 4.662748 27 C 4.402970 4.488224 5.190650 11.520690 4.788676 28 C 5.485138 5.063759 6.536613 12.836567 5.635148 29 C 6.175041 5.519186 7.206667 13.918823 6.306768 30 C 5.915155 5.425263 6.682981 13.780669 6.211391 31 C 4.909181 4.872601 5.357298 12.556633 5.437323 32 H 2.098146 2.150840 6.352821 9.612579 1.081002 33 H 3.229708 2.145554 6.158310 12.254511 3.146472 34 H 3.240306 5.024779 1.926593 8.153876 4.379520 35 H 5.091818 6.134268 3.316794 10.937737 6.148448 36 H 6.934084 8.957784 3.345121 7.701198 8.230979 37 H 6.902202 9.100653 4.065599 5.629548 8.100217 38 H 8.074581 10.298487 5.830886 3.486540 9.107478 39 H 6.608600 8.667117 4.894247 3.488626 7.466351 40 H 5.125126 7.217595 2.531497 5.640640 6.215417 41 H 4.196929 4.556765 4.942401 10.723178 4.594487 42 H 7.120812 6.243621 8.279354 14.921384 7.130510 43 H 6.708272 6.092767 7.438251 14.686562 6.977201 44 H 3.264803 3.956937 4.075661 10.947830 4.120872 45 H 2.523652 4.182058 2.755798 9.192172 3.748612 46 H 5.638687 6.963329 3.005636 9.656831 6.667036 47 H 6.640036 7.924738 3.473627 10.551784 7.746005 48 H 6.091837 6.952064 4.187226 11.338737 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562302 1.535140 0.000000 16 C 5.461459 2.976645 2.526549 1.506890 2.481698 17 C 7.237802 4.808605 4.825697 3.916773 4.665473 18 C 6.683503 4.390949 4.276056 3.673051 4.351090 19 C 10.353815 8.949678 8.925095 8.920528 9.277414 20 C 7.387548 5.362563 5.286357 4.937421 5.489174 21 C 8.365356 6.396187 6.523591 6.143401 6.775209 22 C 9.237237 7.470439 7.587987 7.340620 7.892479 23 C 9.237480 7.659402 7.622373 7.539134 7.942377 24 C 8.361451 6.822438 6.598028 6.600062 6.885342 25 C 7.393931 5.630960 5.346569 5.240359 5.574642 26 C 3.312227 2.515427 1.525466 2.537262 2.998429 27 C 3.733248 3.583269 2.536151 3.621078 3.663092 28 C 4.392390 4.718427 3.805988 4.763874 4.652947 29 C 4.696459 5.075806 4.348174 5.118548 5.093231 30 C 4.363305 4.385911 3.844229 4.417130 4.635804 31 C 3.673410 3.103701 2.557323 3.122599 3.616085 32 H 3.130963 4.462804 5.222113 6.635890 7.636988 33 H 1.080384 2.861607 3.594188 4.875563 5.920568 34 H 4.389714 2.661084 1.930697 2.485960 3.081538 35 H 4.913540 2.739268 2.163948 1.091797 2.153539 36 H 8.161005 5.769715 5.885192 4.952578 5.662059 37 H 8.606918 6.548164 6.812001 6.305731 7.047746 38 H 10.069835 8.328700 8.547199 8.269701 8.869797 39 H 8.610391 7.278949 6.940009 7.076447 7.228355 40 H 6.852230 5.149008 4.634737 4.618814 4.803901 41 H 4.024876 3.829148 2.732846 3.865114 3.816758 42 H 5.526590 6.122711 5.430972 6.168527 6.056251 43 H 5.006315 5.062278 4.689683 5.088592 5.346714 44 H 2.723276 1.089737 2.184722 2.814959 4.226706 45 H 3.298489 1.089316 2.176825 2.736657 4.182304 46 H 6.074393 4.221434 2.782927 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717774 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933570 3.763130 2.452426 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869706 6.254538 5.763081 10.292241 6.769296 27 C 4.877805 7.244394 6.563975 10.535789 7.381047 28 C 6.127381 8.531595 7.912610 11.871850 8.758436 29 C 6.575978 8.989102 8.555115 12.914870 9.551435 30 C 5.869774 8.217952 7.963213 12.726338 9.094280 31 C 4.530911 6.860404 6.611950 11.482057 7.765375 32 H 6.779001 7.973379 7.071302 8.866990 7.150494 33 H 5.740629 7.649337 7.230127 11.270920 8.083612 34 H 2.445982 4.195738 3.181157 7.097618 3.785460 35 H 2.120253 4.266508 4.331820 9.798678 5.703148 36 H 3.489727 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742203 2.723909 4.581781 2.158159 38 H 6.859233 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870712 4.631896 2.673261 3.401412 40 H 3.783512 4.021947 2.686499 4.590663 2.147845 41 H 4.900497 7.147466 6.293474 9.781187 6.924263 42 H 7.639222 10.054422 9.630715 13.933066 10.621332 43 H 6.510203 8.773473 8.659128 13.614196 9.865134 44 H 3.389477 5.162120 5.012134 9.861842 6.124756 45 H 2.567874 3.954223 3.546387 8.108549 4.479416 46 H 2.769444 4.792791 4.198922 8.597024 5.102457 47 H 2.685323 4.465133 4.391714 9.445799 5.586975 48 H 3.436884 5.699004 5.407382 10.257676 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033763 9.073282 9.029016 7.928285 6.721088 27 C 8.705543 9.613103 9.370696 8.156638 7.073607 28 C 10.085660 10.994642 10.729912 9.494998 8.434893 29 C 10.841078 11.849022 11.710622 10.531152 9.390534 30 C 10.317571 11.424326 11.447896 10.363341 9.135171 31 C 8.963791 10.093219 10.176071 9.142639 7.883924 32 H 7.917701 8.355808 8.079564 7.322186 6.826802 33 H 9.088019 10.045283 10.103849 9.211480 8.163362 34 H 5.109448 5.999493 5.842556 4.729586 3.542761 35 H 6.797256 8.065739 8.394296 7.543097 6.170721 36 H 2.929117 4.246175 5.260306 5.270954 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867946 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267682 9.060998 8.686967 7.420033 6.437893 42 H 11.917862 12.915105 12.748393 11.548536 10.429319 43 H 11.041034 12.199879 12.307105 11.269302 10.008655 44 H 7.079151 8.231556 8.542513 7.773732 6.544878 45 H 5.410645 6.504523 6.799914 6.087572 4.905449 46 H 6.455618 7.444935 7.325024 6.171657 4.940259 47 H 6.781538 7.939870 8.095277 7.133369 5.819698 48 H 7.837381 8.942259 8.944789 7.837645 6.554605 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621149 6.441427 7.202628 7.212414 33 H 3.159419 3.675119 4.079813 4.074775 3.605326 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093224 36 H 7.308954 8.319967 9.601896 10.029275 9.214227 37 H 8.332909 9.145068 10.510833 11.152250 10.504619 38 H 10.048663 10.634178 12.017430 12.841747 12.370580 39 H 8.152622 8.197149 9.483169 10.611989 10.585484 40 H 5.907144 6.143120 7.482461 8.487883 8.324962 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319680 3.649371 4.728949 5.435016 5.218845 47 H 4.008404 4.724709 5.634923 5.958563 5.406880 48 H 2.672289 3.194734 3.928175 4.238167 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010028 4.969378 0.000000 35 H 2.826928 7.126647 4.785356 3.487391 0.000000 36 H 7.859417 8.783153 8.577335 5.236162 5.210873 37 H 9.129078 8.378699 9.263213 5.637342 6.806615 38 H 11.024119 9.108218 10.880996 7.021742 8.932117 39 H 9.440415 7.369359 9.486349 5.014773 8.081943 40 H 7.132148 6.467024 7.583480 2.759783 5.632372 41 H 3.363346 5.283857 4.234939 3.181684 4.520638 42 H 3.383818 7.982234 4.839156 6.933178 6.051491 43 H 2.132396 7.998791 4.107301 6.554534 4.561646 44 H 2.797582 5.158134 2.682911 3.643486 2.564178 45 H 4.097904 4.599049 3.786461 2.557948 3.027848 46 H 4.243015 7.410251 6.252572 2.657531 3.060027 47 H 4.430191 8.593117 6.840822 3.887153 2.515054 48 H 3.071201 7.888897 5.748342 3.758119 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.708754 2.456378 0.000000 39 H 6.282464 4.951336 4.297472 0.000000 40 H 4.744073 4.291924 4.950758 2.470611 0.000000 41 H 8.223416 8.818498 10.104411 7.357884 5.461457 42 H 11.090577 12.234531 13.912999 11.588439 9.506451 43 H 9.720777 11.144188 13.114222 11.544356 9.240918 44 H 6.057796 7.089648 9.035793 8.288384 6.108173 45 H 4.862707 5.513336 7.320654 6.657564 4.598290 46 H 5.800492 6.886161 8.469125 6.398713 4.061162 47 H 5.352230 6.962549 8.868295 7.552882 5.162261 48 H 6.692212 8.111072 9.929684 8.105291 5.719399 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490860 6.388990 6.052369 4.763453 4.409805 47 H 4.893708 6.871960 5.985338 4.911936 4.828101 48 H 3.557456 5.133460 4.547533 4.419073 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714300699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000019 -0.000022 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2860 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2364 79. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000412 0.000000144 2 9 0.000000314 0.000000940 0.000000525 3 9 -0.000000117 0.000000508 0.000000014 4 8 0.000000006 -0.000000022 -0.000000122 5 7 0.000000470 -0.000000208 0.000000539 6 7 0.000000498 -0.000000491 0.000000234 7 7 0.000000902 -0.000000361 0.000000651 8 7 -0.000000258 0.000000135 -0.000000354 9 7 -0.000000497 -0.000001781 -0.000000932 10 6 0.000000653 -0.000000419 0.000000265 11 6 0.000000626 -0.000000101 0.000000611 12 6 0.000000485 0.000000280 0.000000312 13 6 -0.000000118 0.000000137 0.000000225 14 6 -0.000000026 0.000000704 0.000000044 15 6 -0.000000533 0.000000645 -0.000000151 16 6 0.000000130 0.000000171 0.000000057 17 6 -0.000000167 0.000000082 -0.000000066 18 6 -0.000000245 -0.000000168 -0.000000068 19 6 -0.000000459 -0.000001549 -0.000000813 20 6 -0.000000237 -0.000000497 -0.000000370 21 6 -0.000000178 -0.000000741 -0.000000256 22 6 -0.000000332 -0.000000993 -0.000000508 23 6 -0.000000281 -0.000001205 -0.000000667 24 6 -0.000000418 -0.000000988 -0.000000613 25 6 -0.000000324 -0.000000628 -0.000000514 26 6 0.000000114 0.000000522 0.000000171 27 6 -0.000000010 0.000000389 0.000000082 28 6 -0.000000099 0.000000669 0.000000133 29 6 0.000000131 0.000000899 0.000000338 30 6 0.000000209 0.000001015 0.000000501 31 6 0.000000145 0.000000860 0.000000317 32 1 0.000000700 -0.000000882 0.000000351 33 1 0.000000702 0.000000285 0.000000641 34 1 -0.000000139 -0.000000055 -0.000000106 35 1 0.000000056 0.000000766 0.000000246 36 1 -0.000000124 0.000000047 -0.000000096 37 1 -0.000000050 -0.000000625 -0.000000212 38 1 -0.000000195 -0.000001193 -0.000000477 39 1 -0.000000523 -0.000001086 -0.000000770 40 1 -0.000000390 -0.000000516 -0.000000500 41 1 -0.000000150 0.000000186 -0.000000054 42 1 0.000000106 0.000001071 0.000000396 43 1 0.000000313 0.000001255 0.000000637 44 1 0.000000465 0.000000359 0.000000505 45 1 0.000000324 -0.000000015 0.000000293 46 1 -0.000000473 0.000000480 -0.000000281 47 1 -0.000000485 0.000000852 -0.000000194 48 1 -0.000000400 0.000000856 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000054 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities 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 56 114 DE= -2.91D-11 DEPred=-2.43D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00243 0.00289 0.00363 0.00414 0.00592 Eigenvalues --- 0.00865 0.01004 0.01166 0.01572 0.01652 Eigenvalues --- 0.01823 0.01964 0.02064 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02353 0.02464 Eigenvalues --- 0.02515 0.02770 0.03109 0.03311 0.04380 Eigenvalues --- 0.04745 0.05033 0.05181 0.05451 0.05532 Eigenvalues --- 0.05613 0.05973 0.06732 0.06781 0.07285 Eigenvalues --- 0.07517 0.08497 0.08622 0.09568 0.12515 Eigenvalues --- 0.15291 0.15533 0.15745 0.15801 0.15972 Eigenvalues --- 0.15984 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16051 0.16221 0.17268 0.17884 Eigenvalues --- 0.19008 0.19453 0.21338 0.22025 0.22134 Eigenvalues --- 0.22745 0.22920 0.23177 0.23256 0.23722 Eigenvalues --- 0.23990 0.24137 0.24468 0.24797 0.24998 Eigenvalues --- 0.25047 0.25241 0.25786 0.26178 0.26925 Eigenvalues --- 0.28082 0.29162 0.29560 0.30234 0.30828 Eigenvalues --- 0.32554 0.33266 0.34180 0.34570 0.34661 Eigenvalues --- 0.34732 0.34903 0.34960 0.35121 0.35494 Eigenvalues --- 0.35537 0.35577 0.35596 0.35604 0.35679 Eigenvalues --- 0.35851 0.35974 0.36048 0.36378 0.36583 Eigenvalues --- 0.38619 0.40589 0.41140 0.42712 0.43094 Eigenvalues --- 0.43361 0.43775 0.45940 0.46081 0.46523 Eigenvalues --- 0.47208 0.47265 0.47524 0.47748 0.48151 Eigenvalues --- 0.48489 0.48699 0.50015 0.51528 0.52287 Eigenvalues --- 0.52698 0.53003 0.54042 0.55636 0.59889 Eigenvalues --- 0.64151 0.67076 1.30703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.75632070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43456068D-03 Quartic linear search produced a step of -0.22698. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 -0.00000 1.86939 A24 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 -0.00000 0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24503 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A50 2.07660 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 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-3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.164903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977355 7.926624 6.672206 2 9 0 -1.993583 10.817233 2.821823 3 9 0 2.363545 9.382189 -0.058460 4 8 0 1.085036 8.419808 4.465504 5 7 0 1.126378 11.195099 5.090717 6 7 0 2.138353 10.916560 5.943566 7 7 0 2.709300 12.614148 4.570788 8 7 0 -0.491438 7.381722 6.489784 9 7 0 3.767678 4.254593 11.992260 10 6 0 3.059538 11.790724 5.592832 11 6 0 1.488248 12.206440 4.283099 12 6 0 -0.102300 10.427916 5.114145 13 6 0 -0.055353 9.191514 4.177613 14 6 0 -1.350353 8.337795 4.372576 15 6 0 -1.366074 7.115834 3.443480 16 6 0 -1.476980 7.878978 5.802321 17 6 0 -2.193299 7.229920 8.033609 18 6 0 -0.873909 7.013873 7.765441 19 6 0 2.984727 4.723032 11.280283 20 6 0 0.121515 6.431384 8.682719 21 6 0 -0.114385 6.372653 10.060457 22 6 0 0.817964 5.811179 10.914695 23 6 0 2.013819 5.302999 10.398430 24 6 0 2.264732 5.363661 9.025156 25 6 0 1.323220 5.924307 8.178944 26 6 0 0.067497 9.650294 2.727965 27 6 0 1.176739 9.297971 1.963413 28 6 0 1.279857 9.738291 0.655711 29 6 0 0.315431 10.527901 0.056544 30 6 0 -0.796431 10.886754 0.807885 31 6 0 -0.896783 10.445711 2.113905 32 1 0 4.015537 11.841493 6.094882 33 1 0 0.838740 12.610022 3.519889 34 1 0 0.919201 7.979479 5.321644 35 1 0 -2.207796 8.972034 4.139008 36 1 0 -2.743513 7.004457 8.934302 37 1 0 -1.027593 6.783594 10.475245 38 1 0 0.628525 5.771680 11.980932 39 1 0 3.192387 4.969810 8.626548 40 1 0 1.512474 5.966219 7.113612 41 1 0 1.953124 8.682003 2.395798 42 1 0 0.435092 10.851221 -0.970231 43 1 0 -1.586112 11.502900 0.395101 44 1 0 -0.929115 11.081866 4.838007 45 1 0 -0.242585 10.104495 6.144837 46 1 0 -0.482434 6.499388 3.616590 47 1 0 -2.255706 6.510045 3.627334 48 1 0 -1.374919 7.425196 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914151 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479477 3.876187 5.597432 2.845144 0.000000 6 N 5.970017 5.179579 6.199139 3.086732 1.352415 7 N 7.663347 5.329624 5.656416 4.499089 2.188530 8 N 2.551466 5.245295 7.418376 2.767779 4.372249 9 N 9.342497 12.663226 13.171321 9.010974 10.137968 10 C 7.248476 5.844674 6.182438 4.066030 2.084225 11 C 6.630707 4.023478 5.252777 3.812405 1.343877 12 C 4.117034 2.997209 5.824927 2.421363 1.448713 13 C 4.044879 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994360 5.875192 2.438541 3.848911 15 C 3.698416 3.805336 5.595535 2.958517 5.056295 16 C 1.734963 4.217059 7.166451 2.939983 4.275572 17 C 1.718592 6.330198 9.533030 4.989457 5.950085 18 C 2.540229 6.337079 8.792239 4.087016 5.351444 19 C 8.188027 11.552852 12.274391 7.982242 9.146137 20 C 3.985085 7.619673 9.494323 4.760998 6.050224 21 C 4.700177 8.699626 10.843889 6.077249 7.035183 22 C 6.072748 9.922699 11.642640 6.961921 7.937282 23 C 6.758696 10.191713 11.229811 6.765851 7.979738 24 C 6.291632 9.292795 9.933298 5.614458 7.126102 25 C 4.977397 7.977509 8.994112 4.480390 6.112049 26 C 5.272494 2.370360 3.620481 2.359772 3.015004 27 C 6.427272 3.618835 2.345969 2.653307 3.658095 28 C 7.589744 4.070819 1.345819 4.036196 4.670666 29 C 7.834288 3.614143 2.349607 4.947250 5.142537 30 C 6.921637 2.343918 3.605512 4.796239 4.704776 31 C 5.608270 1.357258 4.059555 3.682649 3.676435 32 H 8.034927 6.918927 6.829412 4.790683 3.126245 33 H 6.814243 3.423952 5.054554 4.302644 2.133599 34 H 4.124313 4.773496 5.744497 0.976916 3.230551 35 H 2.846436 2.277196 6.219656 3.354742 4.118797 36 H 2.454007 7.243069 10.611570 6.052368 6.878276 37 H 4.423934 8.705070 11.367122 6.577034 7.286571 38 H 6.769692 10.780646 12.688302 7.981393 8.782732 39 H 7.115330 9.735578 9.776780 5.801526 7.451491 40 H 4.919003 7.365068 7.989480 3.635282 5.619819 41 H 6.570228 4.507461 2.584973 2.259648 3.776473 42 H 8.865942 4.503254 2.590041 5.990110 6.109928 43 H 7.357130 2.554438 4.505876 5.762696 5.431497 44 H 4.185109 2.295239 6.140512 3.358886 2.074062 45 H 3.535563 3.823142 6.767166 2.724134 2.043196 46 H 4.195048 4.643168 5.469564 2.620235 5.177937 47 H 3.434927 4.389695 6.570523 3.938310 5.960681 48 H 4.593054 3.474059 4.882160 3.364389 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426939 0.000000 9 N 9.144573 11.228561 7.628646 0.000000 10 C 1.317482 1.358406 5.731776 9.911984 0.000000 11 C 2.200812 1.319075 5.662730 11.307468 2.087384 12 C 2.438696 3.602768 3.364983 10.019737 3.476148 13 C 3.302532 4.417274 2.968443 10.002873 4.296659 14 C 4.614012 5.899768 2.476769 10.046212 5.732267 15 C 5.742557 6.936206 3.180512 10.374187 6.786778 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059934 8.063281 2.302774 7.749628 7.372287 18 C 5.255846 7.376196 1.381629 6.857402 6.558242 19 C 8.219287 10.361606 6.488546 1.157307 9.072208 20 C 5.629156 7.863280 2.467350 5.383863 6.848497 21 C 6.532283 8.778720 3.729623 4.825812 7.706423 22 C 7.247101 9.492244 4.874523 3.504984 8.312752 23 C 7.167523 9.375393 5.086739 2.591423 8.141123 24 C 6.351917 8.521067 4.254075 3.506078 7.329373 25 C 5.530276 7.726188 2.875813 4.827494 6.642110 26 C 4.028891 4.377162 4.428330 11.341609 4.662747 27 C 4.402970 4.488226 5.190651 11.520694 4.788677 28 C 5.485139 5.063762 6.536614 12.836571 5.635149 29 C 6.175041 5.519188 7.206668 13.918827 6.306768 30 C 5.915155 5.425262 6.682982 13.780671 6.211390 31 C 4.909181 4.872600 5.357299 12.556634 5.437322 32 H 2.098146 2.150840 6.352821 9.612574 1.081002 33 H 3.229708 2.145554 6.158309 12.254507 3.146472 34 H 3.240303 5.024778 1.926595 8.153878 4.379518 35 H 5.091819 6.134269 3.316795 10.937738 6.148449 36 H 6.934094 8.957792 3.345121 7.701199 8.230989 37 H 6.902227 9.100678 4.065602 5.629548 8.100244 38 H 8.074599 10.298505 5.830888 3.486540 9.107499 39 H 6.608572 8.667091 4.894246 3.488626 7.466322 40 H 5.125096 7.217569 2.531496 5.640640 6.215387 41 H 4.196929 4.556769 4.942402 10.723183 4.594488 42 H 7.120812 6.243623 8.279355 14.921388 7.130510 43 H 6.708271 6.092766 7.438252 14.686563 6.977200 44 H 3.264804 3.956937 4.075659 10.947825 4.120872 45 H 2.523653 4.182059 2.755795 9.192166 3.748613 46 H 5.638684 6.963328 3.005635 9.656833 6.667033 47 H 6.640035 7.924737 3.473628 10.551788 7.746004 48 H 6.091834 6.952063 4.187226 11.338739 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562302 1.535141 0.000000 16 C 5.461459 2.976646 2.526549 1.506890 2.481697 17 C 7.237808 4.808610 4.825699 3.916773 4.665469 18 C 6.683505 4.390950 4.276058 3.673051 4.351089 19 C 10.353811 8.949675 8.925096 8.920529 9.277416 20 C 7.387549 5.362563 5.286358 4.937422 5.489173 21 C 8.365367 6.396195 6.523597 6.143402 6.775207 22 C 9.237246 7.470444 7.587993 7.340621 7.892478 23 C 9.237477 7.659400 7.622374 7.539135 7.942379 24 C 8.361438 6.822428 6.598025 6.600062 6.885345 25 C 7.393919 5.630950 5.346565 5.240359 5.574645 26 C 3.312228 2.515428 1.525467 2.537261 2.998429 27 C 3.733252 3.583270 2.536151 3.621077 3.663089 28 C 4.392394 4.718429 3.805988 4.763872 4.652944 29 C 4.696463 5.075807 4.348174 5.118548 5.093231 30 C 4.363306 4.385911 3.844229 4.417130 4.635805 31 C 3.673410 3.103701 2.557324 3.122600 3.616087 32 H 3.130963 4.462804 5.222112 6.635888 7.636985 33 H 1.080384 2.861607 3.594190 4.875564 5.920570 34 H 4.389713 2.661083 1.930697 2.485959 3.081536 35 H 4.913541 2.739270 2.163948 1.091797 2.153539 36 H 8.161012 5.769721 5.885194 4.952578 5.662055 37 H 8.606938 6.548179 6.812012 6.305735 7.047743 38 H 10.069850 8.328709 8.547207 8.269703 8.869795 39 H 8.610369 7.278933 6.940002 7.076446 7.228360 40 H 6.852207 5.148990 4.634728 4.618813 4.803907 41 H 4.024881 3.829150 2.732846 3.865112 3.816753 42 H 5.526594 6.122712 5.430972 6.168526 6.056250 43 H 5.006315 5.062279 4.689683 5.088593 5.346717 44 H 2.723276 1.089737 2.184722 2.814959 4.226707 45 H 3.298488 1.089316 2.176824 2.736657 4.182303 46 H 6.074394 4.221434 2.782928 2.168995 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883466 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254539 5.763083 10.292243 6.769298 27 C 4.877804 7.244395 6.563977 10.535793 7.381049 28 C 6.127380 8.531595 7.912612 11.871854 8.758439 29 C 6.575978 8.989103 8.555117 12.914873 9.551437 30 C 5.869774 8.217953 7.963215 12.726339 9.094281 31 C 4.530912 6.860405 6.611951 11.482058 7.765377 32 H 6.779002 7.973388 7.071306 8.866986 7.150496 33 H 5.740630 7.649341 7.230129 11.270917 8.083613 34 H 2.445983 4.195741 3.181161 7.097621 3.785463 35 H 2.120253 4.266508 4.331820 9.798679 5.703149 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742200 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631896 2.673261 3.401413 40 H 3.783512 4.021950 2.686500 4.590663 2.147846 41 H 4.900496 7.147467 6.293476 9.781192 6.924266 42 H 7.639222 10.054422 9.630716 13.933069 10.621334 43 H 6.510203 8.773474 8.659129 13.614197 9.865135 44 H 3.389477 5.162124 5.012134 9.861838 6.124755 45 H 2.567874 3.954228 3.546388 8.108544 4.479415 46 H 2.769442 4.792786 4.198919 8.597025 5.102455 47 H 2.685323 4.465129 4.391713 9.445802 5.586975 48 H 3.436884 5.699002 5.407381 10.257677 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033769 9.073288 9.029018 7.928283 6.721086 27 C 8.705550 9.613110 9.370699 8.156637 7.073605 28 C 10.085667 10.994650 10.729916 9.494998 8.434892 29 C 10.841084 11.849028 11.710625 10.531152 9.390533 30 C 10.317576 11.424331 11.447898 10.363339 9.135169 31 C 8.963796 10.093224 10.176072 9.142636 7.883921 32 H 7.917718 8.355822 8.079561 7.322167 6.826785 33 H 9.088028 10.045291 10.103847 9.211469 8.163351 34 H 5.109456 5.999500 5.842559 4.729584 3.542758 35 H 6.797257 8.065741 8.394296 7.543096 6.170721 36 H 2.929115 4.246174 5.260307 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061006 8.686971 7.420032 6.437892 42 H 11.917868 12.915111 12.748396 11.548535 10.429318 43 H 11.041038 12.199883 12.307106 11.269299 10.008653 44 H 7.079157 8.231560 8.542510 7.773722 6.544868 45 H 5.410652 6.504527 6.799910 6.087560 4.905437 46 H 6.455614 7.444932 7.325025 6.171660 4.940262 47 H 6.781534 7.939868 8.095280 7.133376 5.819705 48 H 7.837380 8.942258 8.944790 7.837647 6.554606 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621148 6.441427 7.202627 7.212412 33 H 3.159422 3.675125 4.079821 4.074781 3.605329 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761889 4.036647 4.988409 5.045186 4.093224 36 H 7.308956 8.319968 9.601897 10.029276 9.214228 37 H 8.332919 9.145078 10.510843 11.152259 10.504627 38 H 10.048671 10.634187 12.017440 12.841756 12.370588 39 H 8.152616 8.197145 9.483166 10.611985 10.585480 40 H 5.907137 6.143113 7.482455 8.487878 8.324956 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319681 3.649371 4.728950 5.435019 5.218849 47 H 4.008404 4.724706 5.634920 5.958561 5.406880 48 H 2.672288 3.194728 3.928170 4.238166 3.852595 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010025 4.969378 0.000000 35 H 2.826928 7.126648 4.785358 3.487391 0.000000 36 H 7.859418 8.783165 8.577340 5.236166 5.210873 37 H 9.129087 8.378728 9.263230 5.637353 6.806618 38 H 11.024126 9.108241 10.881009 7.021751 8.932119 39 H 9.440409 7.369325 9.486331 5.014766 8.081942 40 H 7.132141 6.466992 7.583461 2.759772 5.632370 41 H 3.363346 5.283857 4.234946 3.181684 4.520636 42 H 3.383818 7.982233 4.839163 6.933178 6.051489 43 H 2.132395 7.998789 4.107302 6.554534 4.561646 44 H 2.797583 5.158134 2.682909 3.643485 2.564180 45 H 4.097905 4.599050 3.786461 2.557946 3.027850 46 H 4.243019 7.410247 6.252575 2.657529 3.060027 47 H 4.430192 8.593115 6.840823 3.887153 2.515053 48 H 3.071204 7.888892 5.748344 3.758116 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282468 4.951336 4.297472 0.000000 40 H 4.744077 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818509 10.104421 7.357880 5.461449 42 H 11.090577 12.234540 13.913007 11.588436 9.506446 43 H 9.720778 11.144196 13.114228 11.544351 9.240912 44 H 6.057800 7.089661 9.035801 8.288369 6.108157 45 H 4.862714 5.513352 7.320663 6.657546 4.598270 46 H 5.800485 6.886155 8.469121 6.398719 4.061169 47 H 5.352225 6.962542 8.868291 7.552893 5.162274 48 H 6.692209 8.111069 9.929683 8.105294 5.719402 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490857 6.388993 6.052373 4.763453 4.409803 47 H 4.893704 6.871958 5.985339 4.911937 4.828100 48 H 3.557448 5.133459 4.547537 4.419075 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712593467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 -0.000003 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2370 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000399 0.000000059 2 9 0.000000308 0.000000918 0.000000533 3 9 -0.000000148 0.000000534 0.000000041 4 8 -0.000000101 -0.000000044 -0.000000058 5 7 0.000000557 -0.000000103 0.000000409 6 7 0.000000473 -0.000000455 0.000000283 7 7 0.000000791 -0.000000348 0.000000561 8 7 -0.000000196 0.000000022 -0.000000157 9 7 -0.000000423 -0.000001858 -0.000000872 10 6 0.000000697 -0.000000559 0.000000394 11 6 0.000000617 -0.000000022 0.000000565 12 6 0.000000401 0.000000171 0.000000354 13 6 0.000000045 0.000000251 0.000000133 14 6 -0.000000098 0.000000498 0.000000010 15 6 -0.000000453 0.000000659 -0.000000172 16 6 -0.000000036 0.000000262 0.000000042 17 6 -0.000000046 0.000000157 -0.000000043 18 6 -0.000000187 -0.000000168 -0.000000225 19 6 -0.000000638 -0.000001399 -0.000000970 20 6 -0.000000223 -0.000000487 -0.000000366 21 6 -0.000000186 -0.000000758 -0.000000320 22 6 -0.000000111 -0.000001037 -0.000000513 23 6 -0.000000302 -0.000001222 -0.000000600 24 6 -0.000000462 -0.000001051 -0.000000521 25 6 -0.000000343 -0.000000599 -0.000000483 26 6 0.000000104 0.000000504 0.000000223 27 6 -0.000000046 0.000000428 0.000000092 28 6 -0.000000027 0.000000637 0.000000131 29 6 0.000000097 0.000000918 0.000000361 30 6 0.000000206 0.000001013 0.000000460 31 6 0.000000192 0.000000822 0.000000392 32 1 0.000000710 -0.000000851 0.000000370 33 1 0.000000721 0.000000223 0.000000668 34 1 -0.000000080 -0.000000050 -0.000000110 35 1 0.000000058 0.000000815 0.000000266 36 1 -0.000000113 0.000000053 -0.000000070 37 1 -0.000000063 -0.000000537 -0.000000219 38 1 -0.000000172 -0.000001129 -0.000000504 39 1 -0.000000580 -0.000001143 -0.000000782 40 1 -0.000000449 -0.000000559 -0.000000516 41 1 -0.000000133 0.000000199 -0.000000063 42 1 0.000000102 0.000001076 0.000000391 43 1 0.000000312 0.000001245 0.000000615 44 1 0.000000483 0.000000354 0.000000483 45 1 0.000000347 0.000000017 0.000000305 46 1 -0.000000529 0.000000498 -0.000000313 47 1 -0.000000520 0.000000832 -0.000000179 48 1 -0.000000413 0.000000874 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities 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 56 115 DE= 4.50D-11 DEPred=-1.16D-11 R=-3.86D+00 Trust test=-3.86D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00255 0.00307 0.00383 0.00570 Eigenvalues --- 0.00866 0.01002 0.01148 0.01560 0.01651 Eigenvalues --- 0.01823 0.01964 0.02059 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02346 0.02466 Eigenvalues --- 0.02515 0.02767 0.03106 0.03311 0.04375 Eigenvalues --- 0.04730 0.05021 0.05183 0.05456 0.05535 Eigenvalues --- 0.05614 0.05972 0.06723 0.06774 0.07035 Eigenvalues --- 0.07276 0.08493 0.08605 0.09568 0.12516 Eigenvalues --- 0.15313 0.15472 0.15743 0.15807 0.15973 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16052 0.16221 0.17266 0.17913 Eigenvalues --- 0.19010 0.19442 0.21312 0.22024 0.22074 Eigenvalues --- 0.22730 0.22892 0.23161 0.23253 0.23722 Eigenvalues --- 0.24081 0.24136 0.24482 0.24799 0.24997 Eigenvalues --- 0.25054 0.25241 0.25787 0.26172 0.26899 Eigenvalues --- 0.28147 0.29205 0.29556 0.30235 0.30883 Eigenvalues --- 0.32546 0.33266 0.34180 0.34573 0.34652 Eigenvalues --- 0.34727 0.34906 0.34957 0.35120 0.35494 Eigenvalues --- 0.35537 0.35577 0.35596 0.35604 0.35678 Eigenvalues --- 0.35847 0.35979 0.36048 0.36378 0.36581 Eigenvalues --- 0.38610 0.40576 0.41187 0.42700 0.43134 Eigenvalues --- 0.43380 0.43750 0.45858 0.46080 0.46550 Eigenvalues --- 0.47214 0.47262 0.47521 0.47722 0.48136 Eigenvalues --- 0.48513 0.48700 0.50019 0.51492 0.52254 Eigenvalues --- 0.52682 0.52990 0.54041 0.55631 0.59867 Eigenvalues --- 0.64116 0.67079 1.30694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.87190868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33189540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.390728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977349 7.926640 6.672212 2 9 0 -1.993592 10.817215 2.821811 3 9 0 2.363567 9.382209 -0.058445 4 8 0 1.085037 8.419816 4.465511 5 7 0 1.126362 11.195106 5.090721 6 7 0 2.138328 10.916577 5.943582 7 7 0 2.709282 12.614158 4.570799 8 7 0 -0.491437 7.381714 6.489780 9 7 0 3.767676 4.254567 11.992245 10 6 0 3.059514 11.790743 5.592851 11 6 0 1.488235 12.206443 4.283100 12 6 0 -0.102313 10.427918 5.114142 13 6 0 -0.055355 9.191514 4.177613 14 6 0 -1.350352 8.337788 4.372573 15 6 0 -1.366064 7.115826 3.443478 16 6 0 -1.476979 7.878974 5.802318 17 6 0 -2.193291 7.229940 8.033616 18 6 0 -0.873905 7.013878 7.765441 19 6 0 2.984726 4.723012 11.280270 20 6 0 0.121519 6.431384 8.682717 21 6 0 -0.114357 6.372699 10.060460 22 6 0 0.817992 5.811219 10.914696 23 6 0 2.013819 5.302986 10.398421 24 6 0 2.264708 5.363601 9.025141 25 6 0 1.323197 5.924255 8.178932 26 6 0 0.067498 9.650293 2.727966 27 6 0 1.176749 9.297980 1.963421 28 6 0 1.279871 9.738301 0.655719 29 6 0 0.315441 10.527902 0.056546 30 6 0 -0.796428 10.886745 0.807880 31 6 0 -0.896784 10.445702 2.113899 32 1 0 4.015507 11.841520 6.094911 33 1 0 0.838733 12.610017 3.519881 34 1 0 0.919200 7.979482 5.321647 35 1 0 -2.207797 8.972022 4.139001 36 1 0 -2.743501 7.004486 8.934313 37 1 0 -1.027543 6.783684 10.475254 38 1 0 0.628574 5.771759 11.980938 39 1 0 3.192341 4.969707 8.626526 40 1 0 1.512431 5.966132 7.113595 41 1 0 1.953137 8.682019 2.395810 42 1 0 0.435106 10.851223 -0.970229 43 1 0 -1.586112 11.502884 0.395090 44 1 0 -0.929130 11.081864 4.837999 45 1 0 -0.242603 10.104498 6.144835 46 1 0 -0.482420 6.499386 3.616589 47 1 0 -2.255692 6.510032 3.627331 48 1 0 -1.374909 7.425188 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914142 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649272 4.234056 4.798647 0.000000 5 N 5.479455 3.876192 5.597426 2.845142 0.000000 6 N 5.969990 5.179584 6.199140 3.086735 1.352415 7 N 7.663324 5.329633 5.656404 4.499085 2.188530 8 N 2.551467 5.245296 7.418374 2.767778 4.372253 9 N 9.342496 12.663231 13.171309 9.010971 10.137982 10 C 7.248450 5.844681 6.182436 4.066030 2.084225 11 C 6.630687 4.023486 5.252762 3.812399 1.343877 12 C 4.117014 2.997210 5.824923 2.421362 1.448713 13 C 4.044871 2.870168 4.881776 1.406733 2.498920 14 C 2.846841 2.994358 5.875195 2.438541 3.848911 15 C 3.698430 3.805331 5.595543 2.958519 5.056296 16 C 1.734963 4.217057 7.166453 2.939981 4.275568 17 C 1.718592 6.330192 9.533030 4.989450 5.950065 18 C 2.540228 6.337077 8.792236 4.087011 5.351436 19 C 8.188026 11.552856 12.274380 7.982238 9.146149 20 C 3.985085 7.619673 9.494317 4.760993 6.050223 21 C 4.700179 8.699614 10.843869 6.077228 7.035148 22 C 6.072750 9.922690 11.642619 6.961902 7.937255 23 C 6.758695 10.191717 11.229801 6.765848 7.979746 24 C 6.291629 9.292810 9.933303 5.614472 7.126145 25 C 4.977393 7.977524 8.994120 4.480407 6.112092 26 C 5.272490 2.370360 3.620481 2.359772 3.015004 27 C 6.427271 3.618835 2.345969 2.653306 3.658092 28 C 7.589745 4.070819 1.345819 4.036196 4.670662 29 C 7.834288 3.614143 2.349607 4.947249 5.142535 30 C 6.921634 2.343918 3.605512 4.796239 4.704777 31 C 5.608265 1.357258 4.059555 3.682649 3.676438 32 H 8.034899 6.918934 6.829414 4.790684 3.126245 33 H 6.814228 3.423960 5.054530 4.302635 2.133598 34 H 4.124307 4.773496 5.744495 0.976917 3.230555 35 H 2.846435 2.277194 6.219660 3.354742 4.118797 36 H 2.454008 7.243062 10.611569 6.052360 6.878251 37 H 4.423938 8.705046 11.367092 6.577001 7.286505 38 H 6.769694 10.780630 12.688273 7.981366 8.782687 39 H 7.115326 9.735602 9.776796 5.801554 7.451562 40 H 4.918997 7.365094 7.989503 3.635324 5.619897 41 H 6.570228 4.507461 2.584973 2.259647 3.776467 42 H 8.865942 4.503254 2.590041 5.990109 6.109926 43 H 7.357127 2.554438 4.505876 5.762696 5.431499 44 H 4.185090 2.295241 6.140508 3.358886 2.074063 45 H 3.535538 3.823142 6.767164 2.724135 2.043195 46 H 4.195063 4.643163 5.469569 2.620237 5.177937 47 H 3.434948 4.389691 6.570533 3.938311 5.960681 48 H 4.593065 3.474052 4.882172 3.364392 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439511 6.426940 0.000000 9 N 9.144588 11.228572 7.628645 0.000000 10 C 1.317482 1.358406 5.731777 9.911997 0.000000 11 C 2.200812 1.319075 5.662733 11.307480 2.087384 12 C 2.438695 3.602768 3.364989 10.019750 3.476148 13 C 3.302535 4.417273 2.968444 10.002874 4.296661 14 C 4.614013 5.899768 2.476768 10.046209 5.732267 15 C 5.742560 6.936206 3.180507 10.374175 6.786781 16 C 4.724133 6.439207 1.300447 8.885828 5.993795 17 C 6.059906 8.063258 2.302774 7.749627 7.372259 18 C 5.255833 7.376185 1.381628 6.857401 6.558229 19 C 8.219299 10.361615 6.488544 1.157307 9.072218 20 C 5.629151 7.863274 2.467350 5.383863 6.848489 21 C 6.532236 8.778675 3.729619 4.825812 7.706373 22 C 7.247065 9.492207 4.874520 3.504984 8.312710 23 C 7.167531 9.375398 5.086737 2.591423 8.141128 24 C 6.351970 8.521114 4.254077 3.506078 7.329425 25 C 5.530327 7.726232 2.875816 4.827494 6.642160 26 C 4.028895 4.377162 4.428330 11.341607 4.662751 27 C 4.402973 4.488220 5.190650 11.520687 4.788678 28 C 5.485142 5.063755 6.536612 12.836563 5.635150 29 C 6.175045 5.519186 7.206667 13.918821 6.306772 30 C 5.915160 5.425266 6.682981 13.780670 6.211396 31 C 4.909186 4.872604 5.357299 12.556634 5.437328 32 H 2.098146 2.150840 6.352821 9.612587 1.081002 33 H 3.229708 2.145554 6.158312 12.254519 3.146472 34 H 3.240310 5.024778 1.926592 8.153876 4.379521 35 H 5.091818 6.134270 3.316795 10.937737 6.148449 36 H 6.934060 8.957763 3.345121 7.701197 8.230954 37 H 6.902145 9.100598 4.065594 5.629549 8.100156 38 H 8.074539 10.298444 5.830883 3.486540 9.107430 39 H 6.608660 8.667173 4.894250 3.488625 7.466415 40 H 5.125191 7.217653 2.531502 5.640640 6.215482 41 H 4.196931 4.556758 4.942400 10.723174 4.594486 42 H 7.120816 6.243621 8.279354 14.921382 7.130514 43 H 6.708276 6.092773 7.438252 14.686564 6.977207 44 H 3.264802 3.956939 4.075667 10.947841 4.120872 45 H 2.523650 4.182058 2.755804 9.192184 3.748610 46 H 5.638687 6.963326 3.005629 9.656818 6.667035 47 H 6.640036 7.924737 3.473620 10.551771 7.746005 48 H 6.091839 6.952064 4.187222 11.338727 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388745 1.551769 0.000000 14 C 4.799174 2.544832 1.563289 0.000000 15 C 5.896302 3.918946 2.562303 1.535140 0.000000 16 C 5.461456 2.976643 2.526548 1.506890 2.481698 17 C 7.237789 4.808594 4.825692 3.916773 4.665479 18 C 6.683497 4.390946 4.276054 3.673050 4.351089 19 C 10.353821 8.949687 8.925096 8.920526 9.277405 20 C 7.387547 5.362565 5.286356 4.937420 5.489170 21 C 8.365331 6.396171 6.523580 6.143397 6.775209 22 C 9.237217 7.470428 7.587979 7.340616 7.892477 23 C 9.237484 7.659409 7.622374 7.539133 7.942369 24 C 8.361480 6.822463 6.598040 6.600063 6.885329 25 C 7.393959 5.630985 5.346583 5.240360 5.574629 26 C 3.312225 2.515427 1.525466 2.537262 2.998430 27 C 3.733242 3.583267 2.536151 3.621079 3.663094 28 C 4.392384 4.718426 3.805988 4.763875 4.652950 29 C 4.696457 5.075805 4.348174 5.118550 5.093234 30 C 4.363306 4.385910 3.844229 4.417131 4.635805 31 C 3.673413 3.103701 2.557324 3.122600 3.616086 32 H 3.130963 4.462804 5.222114 6.635889 7.636988 33 H 1.080384 2.861607 3.594185 4.875563 5.920567 34 H 4.389713 2.661087 1.930698 2.485959 3.081534 35 H 4.913542 2.739269 2.163948 1.091797 2.153539 36 H 8.160988 5.769702 5.885186 4.952579 5.662067 37 H 8.606871 6.548130 6.811981 6.305725 7.047751 38 H 10.069801 8.328679 8.547185 8.269696 8.869798 39 H 8.610439 7.278986 6.940029 7.076450 7.228337 40 H 6.852282 5.149052 4.634763 4.618818 4.803882 41 H 4.024868 3.829147 2.732846 3.865116 3.816761 42 H 5.526587 6.122710 5.430972 6.168528 6.056254 43 H 5.006319 5.062279 4.689683 5.088593 5.346716 44 H 2.723278 1.089737 2.184722 2.814960 4.226708 45 H 3.298489 1.089316 2.176824 2.736656 4.182303 46 H 6.074390 4.221434 2.782928 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605854 5.700099 0.000000 20 C 3.598250 2.533252 1.473622 4.226556 0.000000 21 C 4.717772 3.027363 2.501027 3.716681 1.399021 22 C 5.973182 4.402410 3.771831 2.452055 2.418969 23 C 6.320249 5.196656 4.265992 1.434116 2.792441 24 C 5.542013 4.933568 3.763130 2.452425 2.418817 25 C 4.160554 3.753880 2.487069 3.717790 1.398217 26 C 3.869706 6.254534 5.763079 10.292241 6.769295 27 C 4.877805 7.244392 6.563973 10.535786 7.381044 28 C 6.127381 8.531594 7.912609 11.871847 8.758434 29 C 6.575978 8.989101 8.555114 12.914868 9.551434 30 C 5.869774 8.217950 7.963212 12.726338 9.094279 31 C 4.530911 6.860401 6.611948 11.482058 7.765375 32 H 6.778995 7.973357 7.071290 8.866995 7.150486 33 H 5.740628 7.649327 7.230123 11.270926 8.083612 34 H 2.445980 4.195734 3.181155 7.097618 3.785458 35 H 2.120253 4.266507 4.331820 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597062 2.932590 37 H 4.820579 2.742209 2.723909 4.581781 2.158159 38 H 6.859231 5.066612 4.644428 2.672500 3.401540 39 H 6.184054 5.870709 4.631896 2.673261 3.401412 40 H 3.783514 4.021942 2.686498 4.590663 2.147845 41 H 4.900497 7.147464 6.293472 9.781183 6.924260 42 H 7.639223 10.054421 9.630714 13.933063 10.621331 43 H 6.510203 8.773471 8.659127 13.614197 9.865134 44 H 3.389477 5.162111 5.012133 9.861852 6.124760 45 H 2.567871 3.954208 3.546384 8.108559 4.479419 46 H 2.769445 4.792798 4.198921 8.597012 5.102452 47 H 2.685325 4.465143 4.391714 9.445787 5.586971 48 H 3.436884 5.699010 5.407381 10.257666 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033752 9.073273 9.029016 7.928295 6.721099 27 C 8.705531 9.613092 9.370693 8.156646 7.073616 28 C 10.085649 10.994631 10.729909 9.495005 8.434901 29 C 10.841067 11.849012 11.710620 10.531160 9.390543 30 C 10.317561 11.424318 11.447896 10.363351 9.135180 31 C 8.963781 10.093211 10.176072 9.142649 7.883934 32 H 7.917661 8.355774 8.079565 7.322224 6.826837 33 H 9.087998 10.045266 10.103853 9.211506 8.163387 34 H 5.109436 5.999483 5.842556 4.729597 3.542774 35 H 6.797253 8.065737 8.394296 7.543100 6.170725 36 H 2.929123 4.246179 5.260305 5.270949 4.274989 37 H 1.083915 2.131853 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867946 39 H 3.867662 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867120 3.388398 2.140788 1.082823 41 H 8.267669 9.060985 8.686963 7.420040 6.437902 42 H 11.917851 12.915095 12.748391 11.548543 10.429327 43 H 11.041025 12.199872 12.307106 11.269311 10.008665 44 H 7.079138 8.231548 8.542521 7.773756 6.544902 45 H 5.410628 6.504512 6.799923 6.087600 4.905478 46 H 6.455617 7.444932 7.325014 6.171640 4.940243 47 H 6.781543 7.939872 8.095267 7.133349 5.819678 48 H 7.837381 8.942256 8.944781 7.837633 6.554594 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632456 5.621152 6.441432 7.202634 7.212420 33 H 3.159414 3.675108 4.079801 4.074767 3.605325 34 H 3.200655 3.616967 4.999441 5.880498 5.636457 35 H 2.761891 4.036650 4.988413 5.045189 4.093225 36 H 7.308951 8.319964 9.601895 10.029274 9.214225 37 H 8.332889 9.145047 10.510813 11.152231 10.504601 38 H 10.048648 10.634161 12.017413 12.841732 12.370567 39 H 8.152640 8.197165 9.483184 10.612004 10.585501 40 H 5.907167 6.143141 7.482480 8.487901 8.324980 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971732 4.037020 45 H 3.460847 4.488792 5.708102 6.128454 5.422335 46 H 3.319681 3.649374 4.728953 5.435019 5.218847 47 H 4.008406 4.724712 5.634927 5.958566 5.406882 48 H 2.672291 3.194737 3.928179 4.238171 3.852595 31 32 33 34 35 31 C 0.000000 32 H 6.475135 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010029 4.969376 0.000000 35 H 2.826928 7.126648 4.785359 3.487391 0.000000 36 H 7.859413 8.783125 8.577322 5.236158 5.210872 37 H 9.129060 8.378631 9.263173 5.637323 6.806609 38 H 11.024106 9.108163 10.880967 7.021727 8.932113 39 H 9.440432 7.369429 9.486392 5.014791 8.081948 40 H 7.132168 6.467093 7.583526 2.759815 5.632377 41 H 3.363347 5.283858 4.234926 3.181683 4.520640 42 H 3.383818 7.982240 4.839148 6.933177 6.051493 43 H 2.132396 7.998798 4.107302 6.554534 4.561647 44 H 2.797582 5.158133 2.682914 3.643489 2.564180 45 H 4.097904 4.599047 3.786463 2.557952 3.027847 46 H 4.243016 7.410251 6.252569 2.657526 3.060027 47 H 4.430192 8.593117 6.840821 3.887149 2.515054 48 H 3.071202 7.888899 5.748340 3.758115 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316844 0.000000 38 H 4.708761 2.456379 0.000000 39 H 6.282458 4.951336 4.297472 0.000000 40 H 4.744064 4.291924 4.950759 2.470611 0.000000 41 H 8.223414 8.818477 10.104392 7.357900 5.461479 42 H 11.090576 12.234513 13.912983 11.588454 9.506468 43 H 9.720774 11.144171 13.114209 11.544372 9.240936 44 H 6.057784 7.089618 9.035775 8.288420 6.108213 45 H 4.862690 5.513299 7.320633 6.657605 4.598338 46 H 5.800500 6.886165 8.469124 6.398691 4.061137 47 H 5.352243 6.962563 8.868302 7.552854 5.162229 48 H 6.692220 8.111074 9.929683 8.105275 5.719383 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970749 4.510911 0.000000 45 H 4.571641 7.186169 6.067954 1.770419 0.000000 46 H 3.490863 6.388993 6.052370 4.763454 4.409804 47 H 4.893712 6.871964 5.985340 4.911938 4.828100 48 H 3.557459 5.133464 4.547534 4.419074 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724466 0.0654709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716017065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000020 0.000011 -0.000015 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2783 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 569. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000422 0.000000110 2 9 0.000000333 0.000000922 0.000000512 3 9 -0.000000116 0.000000504 -0.000000010 4 8 -0.000000036 -0.000000088 -0.000000125 5 7 0.000000496 -0.000000153 0.000000499 6 7 0.000000572 -0.000000484 0.000000307 7 7 0.000000795 -0.000000266 0.000000623 8 7 -0.000000304 0.000000078 -0.000000192 9 7 -0.000000532 -0.000001765 -0.000000961 10 6 0.000000657 -0.000000584 0.000000303 11 6 0.000000610 -0.000000086 0.000000546 12 6 0.000000402 0.000000215 0.000000346 13 6 -0.000000007 0.000000188 0.000000249 14 6 0.000000019 0.000000649 0.000000065 15 6 -0.000000550 0.000000679 -0.000000155 16 6 0.000000053 0.000000269 -0.000000011 17 6 -0.000000097 0.000000087 -0.000000074 18 6 -0.000000189 -0.000000207 -0.000000047 19 6 -0.000000329 -0.000001617 -0.000000696 20 6 -0.000000264 -0.000000474 -0.000000408 21 6 -0.000000175 -0.000000739 -0.000000304 22 6 -0.000000399 -0.000000979 -0.000000489 23 6 -0.000000341 -0.000001187 -0.000000662 24 6 -0.000000457 -0.000000924 -0.000000758 25 6 -0.000000310 -0.000000630 -0.000000500 26 6 0.000000116 0.000000540 0.000000126 27 6 -0.000000022 0.000000384 0.000000074 28 6 -0.000000111 0.000000646 0.000000192 29 6 0.000000133 0.000000919 0.000000293 30 6 0.000000228 0.000001023 0.000000492 31 6 0.000000150 0.000000833 0.000000369 32 1 0.000000711 -0.000000869 0.000000340 33 1 0.000000743 0.000000267 0.000000660 34 1 -0.000000163 -0.000000013 -0.000000109 35 1 0.000000044 0.000000802 0.000000230 36 1 -0.000000121 0.000000033 -0.000000091 37 1 -0.000000062 -0.000000641 -0.000000194 38 1 -0.000000201 -0.000001205 -0.000000466 39 1 -0.000000491 -0.000001091 -0.000000773 40 1 -0.000000381 -0.000000519 -0.000000472 41 1 -0.000000179 0.000000202 -0.000000062 42 1 0.000000100 0.000001068 0.000000396 43 1 0.000000297 0.000001265 0.000000633 44 1 0.000000486 0.000000341 0.000000492 45 1 0.000000317 0.000000019 0.000000289 46 1 -0.000000467 0.000000478 -0.000000278 47 1 -0.000000481 0.000000848 -0.000000197 48 1 -0.000000398 0.000000840 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000068 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 116 DE= 6.82D-12 DEPred=-1.39D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00291 0.00357 0.00404 0.00581 Eigenvalues --- 0.00866 0.01006 0.01142 0.01568 0.01651 Eigenvalues --- 0.01823 0.01964 0.02061 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02353 0.02467 Eigenvalues --- 0.02515 0.02769 0.03105 0.03311 0.04372 Eigenvalues --- 0.04723 0.05042 0.05183 0.05448 0.05534 Eigenvalues --- 0.05614 0.05974 0.06697 0.06774 0.06862 Eigenvalues --- 0.07290 0.08492 0.08606 0.09565 0.12499 Eigenvalues --- 0.15318 0.15426 0.15744 0.15806 0.15973 Eigenvalues --- 0.15981 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16050 0.16222 0.17267 0.17908 Eigenvalues --- 0.19004 0.19442 0.21338 0.22016 0.22051 Eigenvalues --- 0.22734 0.22892 0.23157 0.23260 0.23722 Eigenvalues --- 0.24065 0.24137 0.24486 0.24799 0.24997 Eigenvalues --- 0.25055 0.25244 0.25787 0.26168 0.26890 Eigenvalues --- 0.28120 0.29203 0.29561 0.30227 0.30828 Eigenvalues --- 0.32543 0.33267 0.34180 0.34571 0.34649 Eigenvalues --- 0.34725 0.34887 0.34955 0.35120 0.35494 Eigenvalues --- 0.35536 0.35577 0.35596 0.35604 0.35675 Eigenvalues --- 0.35846 0.35976 0.36046 0.36377 0.36580 Eigenvalues --- 0.38589 0.40592 0.41106 0.42696 0.43081 Eigenvalues --- 0.43382 0.43731 0.45832 0.46077 0.46525 Eigenvalues --- 0.47215 0.47260 0.47522 0.47688 0.48115 Eigenvalues --- 0.48509 0.48700 0.49981 0.51457 0.52252 Eigenvalues --- 0.52674 0.52981 0.54038 0.55631 0.59848 Eigenvalues --- 0.64107 0.67077 1.30602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.35349766D-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= 2.43107885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 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1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 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-0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.029304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926592 6.672196 2 9 0 -1.993575 10.817245 2.821831 3 9 0 2.363537 9.382178 -0.058465 4 8 0 1.085030 8.419791 4.465497 5 7 0 1.126393 11.195086 5.090716 6 7 0 2.138376 10.916532 5.943550 7 7 0 2.709314 12.614135 4.570787 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767688 4.254634 11.992274 10 6 0 3.059561 11.790697 5.592816 11 6 0 1.488258 12.206435 4.283107 12 6 0 -0.102288 10.427908 5.114147 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337801 4.372577 15 6 0 -1.366101 7.115845 3.443473 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193308 7.229892 8.033600 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723065 11.280293 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114406 6.372621 10.060453 22 6 0 0.817947 5.811157 10.914694 23 6 0 2.013824 5.303021 10.398438 24 6 0 2.264755 5.363717 9.025168 25 6 0 1.323239 5.924352 8.178954 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176735 9.297962 1.963410 28 6 0 1.279852 9.738286 0.655709 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796426 10.886763 0.807891 31 6 0 -0.896779 10.445717 2.113909 32 1 0 4.015566 11.841456 6.094856 33 1 0 0.838742 12.610030 3.519910 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207797 8.972050 4.139019 36 1 0 -2.743525 7.004417 8.934288 37 1 0 -1.027631 6.783527 10.475236 38 1 0 0.628493 5.771633 11.980927 39 1 0 3.192426 4.969898 8.626567 40 1 0 1.512509 5.966289 7.113625 41 1 0 1.953116 8.681988 2.395791 42 1 0 0.435093 10.851226 -0.970228 43 1 0 -1.586104 11.502916 0.395110 44 1 0 -0.929100 11.081864 4.838012 45 1 0 -0.242573 10.104486 6.144840 46 1 0 -0.482463 6.499393 3.616569 47 1 0 -2.255735 6.510062 3.627332 48 1 0 -1.374955 7.425215 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479505 3.876184 5.597430 2.845149 0.000000 6 N 5.970050 5.179576 6.199123 3.086729 1.352415 7 N 7.663375 5.329618 5.656420 4.499101 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372240 9 N 9.342498 12.663216 13.171320 9.010969 10.137939 10 C 7.248508 5.844668 6.182426 4.066033 2.084225 11 C 6.630732 4.023473 5.252789 3.812418 1.343877 12 C 4.117059 2.997209 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698397 3.805328 5.595537 2.958522 5.056297 16 C 1.734964 4.217062 7.166452 2.939982 4.275576 17 C 1.718592 6.330207 9.533032 4.989460 5.950105 18 C 2.540229 6.337081 8.792240 4.087017 5.351446 19 C 8.188028 11.552843 12.274391 7.982237 9.146112 20 C 3.985085 7.619670 9.494323 4.760996 6.050216 21 C 4.700176 8.699632 10.843899 6.077260 7.035200 22 C 6.072748 9.922702 11.642649 6.961929 7.937289 23 C 6.758697 10.191706 11.229810 6.765847 7.979716 24 C 6.291634 9.292779 9.933287 5.614441 7.126054 25 C 4.977399 7.977494 8.994101 4.480370 6.112004 26 C 5.272503 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142534 30 C 6.921646 2.343918 3.605512 4.796239 4.704772 31 C 5.608281 1.357258 4.059555 3.682649 3.676432 32 H 8.034960 6.918921 6.829393 4.790683 3.126245 33 H 6.814264 3.423947 5.054581 4.302662 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846437 2.277195 6.219661 3.354741 4.118791 36 H 2.454006 7.243080 10.611571 6.052372 6.878300 37 H 4.423932 8.705086 11.367140 6.577055 7.286613 38 H 6.769690 10.780653 12.688317 7.981407 8.782754 39 H 7.115332 9.735555 9.776761 5.801498 7.451422 40 H 4.919007 7.365045 7.989458 3.635243 5.619748 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431493 44 H 4.185136 2.295238 6.140511 3.358886 2.074061 45 H 3.535594 3.823142 6.767166 2.724136 2.043197 46 H 4.195033 4.643158 5.469557 2.620237 5.177940 47 H 3.434895 4.389691 6.570528 3.938311 5.960682 48 H 4.593036 3.474046 4.882170 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144540 11.228530 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602767 3.364972 10.019714 3.476148 13 C 3.302529 4.417278 2.968438 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732266 15 C 5.742558 6.936212 3.180527 10.374214 6.786781 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059960 8.063302 2.302774 7.749629 7.372313 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219257 10.361579 6.488547 1.157307 9.072178 20 C 5.629150 7.863275 2.467350 5.383864 6.848492 21 C 6.532308 8.778743 3.729626 4.825811 7.706452 22 C 7.247114 9.492257 4.874525 3.504984 8.312768 23 C 7.167499 9.375372 5.086740 2.591423 8.141099 24 C 6.351858 8.521016 4.254074 3.506078 7.329313 25 C 5.530221 7.726142 2.875812 4.827494 6.642057 26 C 4.028882 4.377164 4.428328 11.341603 4.662741 27 C 4.402958 4.488231 5.190650 11.520690 4.788668 28 C 5.485125 5.063764 6.536613 12.836568 5.635138 29 C 6.175028 5.519186 7.206667 13.918822 6.306756 30 C 5.915145 5.425257 6.682980 13.780664 6.211380 31 C 4.909173 4.872596 5.357297 12.556626 5.437314 32 H 2.098146 2.150840 6.352814 9.612536 1.081002 33 H 3.229708 2.145554 6.158303 12.254482 3.146472 34 H 3.240292 5.024779 1.926592 8.153873 4.379512 35 H 5.091814 6.134264 3.316793 10.937735 6.148443 36 H 6.934127 8.957819 3.345121 7.701200 8.231021 37 H 6.902283 9.100729 4.065606 5.629547 8.100303 38 H 8.074631 10.298535 5.830890 3.486540 9.107535 39 H 6.608483 8.667012 4.894244 3.488627 7.466230 40 H 5.125007 7.217494 2.531492 5.640639 6.215300 41 H 4.196916 4.556778 4.942401 10.723181 4.594481 42 H 7.120799 6.243620 8.279354 14.921384 7.130497 43 H 6.708262 6.092758 7.438250 14.686555 6.977189 44 H 3.264806 3.956933 4.075648 10.947801 4.120872 45 H 2.523659 4.182059 2.755782 9.192141 3.748616 46 H 5.638684 6.963336 3.005657 9.656871 6.667037 47 H 6.640035 7.924742 3.473641 10.551817 7.746006 48 H 6.091835 6.952070 4.187240 11.338769 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237825 4.808625 4.825705 3.916773 4.665463 18 C 6.683508 4.390950 4.276058 3.673053 4.351096 19 C 10.353786 8.949654 8.925088 8.920533 9.277442 20 C 7.387542 5.362554 5.286355 4.937424 5.489189 21 C 8.365384 6.396206 6.523606 6.143407 6.775216 22 C 9.237254 7.470447 7.587998 7.340625 7.892492 23 C 9.237457 7.659381 7.622368 7.539138 7.942402 24 C 8.361393 6.822391 6.598007 6.600064 6.885376 25 C 7.393877 5.630913 5.346547 5.240360 5.574674 26 C 3.312235 2.515427 1.525467 2.537261 2.998428 27 C 3.733263 3.583269 2.536151 3.621078 3.663091 28 C 4.392403 4.718428 3.805988 4.763873 4.652945 29 C 4.696467 5.075807 4.348174 5.118549 5.093228 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594200 4.875567 5.920578 34 H 4.389716 2.661076 1.930696 2.485964 3.081552 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161033 5.769740 5.885202 4.952577 5.662046 37 H 8.606979 6.548210 6.812031 6.305741 7.047744 38 H 10.069872 8.328722 8.547217 8.269708 8.869805 39 H 8.610302 7.278881 6.939975 7.076447 7.228397 40 H 6.852142 5.148935 4.634695 4.618812 4.803945 41 H 4.024895 3.829149 2.732846 3.865114 3.816759 42 H 5.526597 6.122712 5.430973 6.168527 6.056247 43 H 5.006312 5.062278 4.689683 5.088593 5.346710 44 H 2.723270 1.089737 2.184721 2.814955 4.226702 45 H 3.298486 1.089316 2.176825 2.736656 4.182305 46 H 6.074401 4.221434 2.782926 2.168994 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860412 6.611952 11.482051 7.765375 32 H 6.779008 7.973416 7.071315 8.866954 7.150493 33 H 5.740634 7.649354 7.230130 11.270894 8.083605 34 H 2.445984 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162140 5.012134 9.861816 6.124746 45 H 2.567878 3.954248 3.546388 8.108520 4.479404 46 H 2.769445 4.792784 4.198933 8.597062 5.102479 47 H 2.685320 4.465114 4.391717 9.445829 5.586989 48 H 3.436884 5.698995 5.407388 10.257705 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029014 7.928268 6.721070 27 C 8.705560 9.613118 9.370697 8.156624 7.073591 28 C 10.085677 10.994657 10.729914 9.494985 8.434879 29 C 10.841093 11.849034 11.710622 10.531139 9.390521 30 C 10.317584 11.424336 11.447893 10.363326 9.135155 31 C 8.963804 10.093228 10.176067 9.142621 7.883906 32 H 7.917752 8.355843 8.079537 7.322102 6.826727 33 H 9.088040 10.045295 10.103828 9.211430 8.163316 34 H 5.109465 5.999506 5.842554 4.729567 3.542738 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437878 42 H 11.917877 12.915118 12.748394 11.548523 10.429306 43 H 11.041045 12.199887 12.307101 11.269285 10.008640 44 H 7.079166 8.231561 8.542491 7.773686 6.544834 45 H 5.410663 6.504529 6.799889 6.087519 4.905396 46 H 6.455631 7.444956 7.325059 6.171703 4.940302 47 H 6.781535 7.939876 8.095304 7.133413 5.819740 48 H 7.837390 8.942274 8.944815 7.837679 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441411 7.202611 7.212399 33 H 3.159438 3.675149 4.079845 4.074799 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332937 9.145097 10.510861 11.152277 10.504644 38 H 10.048682 10.634200 12.017453 12.841768 12.370598 39 H 8.152592 8.197122 9.483145 10.611964 10.585458 40 H 5.907110 6.143086 7.482431 8.487856 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916944 4.971735 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649365 4.728941 5.435007 5.218837 47 H 4.008404 4.724709 5.634923 5.958563 5.406879 48 H 2.672290 3.194737 3.928177 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010018 4.969385 0.000000 35 H 2.826930 7.126643 4.785352 3.487392 0.000000 36 H 7.859426 8.783201 8.577355 5.236170 5.210872 37 H 9.129104 8.378795 9.263264 5.637371 6.806619 38 H 11.024135 9.108285 10.881025 7.021762 8.932118 39 H 9.440386 7.369221 9.486274 5.014741 8.081938 40 H 7.132117 6.466899 7.583406 2.759733 5.632367 41 H 3.363346 5.283845 4.234972 3.181685 4.520640 42 H 3.383818 7.982215 4.839180 6.933179 6.051494 43 H 2.132395 7.998776 4.107305 6.554534 4.561649 44 H 2.797582 5.158135 2.682900 3.643479 2.564171 45 H 4.097905 4.599055 3.786456 2.557939 3.027843 46 H 4.243008 7.410250 6.252585 2.657548 3.060027 47 H 4.430191 8.593117 6.840829 3.887165 2.515056 48 H 3.071197 7.888895 5.748354 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818528 10.104436 7.357857 5.461420 42 H 11.090581 12.234558 13.913019 11.588416 9.506426 43 H 9.720785 11.144212 13.114237 11.544330 9.240892 44 H 6.057820 7.089689 9.035811 8.288320 6.108107 45 H 4.862737 5.513385 7.320676 6.657491 4.598210 46 H 5.800481 6.886164 8.469141 6.398769 4.061221 47 H 5.352205 6.962529 8.868292 7.552941 5.162324 48 H 6.692199 8.111072 9.929695 8.105333 5.719440 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388981 6.052360 4.763449 4.409807 47 H 4.893709 6.871960 5.985337 4.911932 4.828100 48 H 3.557463 5.133458 4.547526 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712746712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 -0.000025 0.000029 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000492 0.000000080 2 9 0.000000290 0.000000931 0.000000531 3 9 -0.000000201 0.000000540 0.000000072 4 8 -0.000000137 0.000000106 -0.000000089 5 7 0.000000582 -0.000000134 0.000000402 6 7 0.000000459 -0.000000509 0.000000195 7 7 0.000000838 -0.000000421 0.000000415 8 7 -0.000000070 -0.000000103 0.000000003 9 7 -0.000000450 -0.000001845 -0.000000879 10 6 0.000000623 -0.000000481 0.000000551 11 6 0.000000689 0.000000079 0.000000607 12 6 0.000000314 0.000000192 0.000000394 13 6 0.000000193 0.000000318 0.000000127 14 6 -0.000000199 0.000000424 0.000000026 15 6 -0.000000309 0.000000694 -0.000000150 16 6 -0.000000233 0.000000358 0.000000027 17 6 -0.000000085 0.000000044 -0.000000045 18 6 -0.000000148 -0.000000068 -0.000000391 19 6 -0.000000480 -0.000001474 -0.000000867 20 6 -0.000000242 -0.000000527 -0.000000311 21 6 -0.000000164 -0.000000668 -0.000000366 22 6 -0.000000172 -0.000001073 -0.000000456 23 6 -0.000000421 -0.000001163 -0.000000643 24 6 -0.000000403 -0.000001012 -0.000000636 25 6 -0.000000410 -0.000000673 -0.000000486 26 6 0.000000067 0.000000504 0.000000251 27 6 -0.000000084 0.000000450 0.000000084 28 6 0.000000058 0.000000605 0.000000064 29 6 0.000000057 0.000000915 0.000000412 30 6 0.000000207 0.000001030 0.000000433 31 6 0.000000215 0.000000809 0.000000395 32 1 0.000000712 -0.000000860 0.000000349 33 1 0.000000707 0.000000196 0.000000671 34 1 -0.000000118 -0.000000138 -0.000000119 35 1 0.000000004 0.000000711 0.000000216 36 1 -0.000000114 0.000000030 -0.000000072 37 1 -0.000000070 -0.000000550 -0.000000233 38 1 -0.000000171 -0.000001156 -0.000000506 39 1 -0.000000560 -0.000001127 -0.000000762 40 1 -0.000000445 -0.000000514 -0.000000508 41 1 -0.000000124 0.000000176 -0.000000058 42 1 0.000000105 0.000001075 0.000000384 43 1 0.000000324 0.000001245 0.000000613 44 1 0.000000508 0.000000355 0.000000543 45 1 0.000000389 -0.000000006 0.000000283 46 1 -0.000000546 0.000000483 -0.000000299 47 1 -0.000000537 0.000000843 -0.000000185 48 1 -0.000000406 0.000000897 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 117 DE= -3.87D-11 DEPred=-6.03D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00283 0.00336 0.00389 0.00578 Eigenvalues --- 0.00866 0.01006 0.01147 0.01566 0.01652 Eigenvalues --- 0.01823 0.01964 0.02061 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02352 0.02467 Eigenvalues --- 0.02515 0.02767 0.03104 0.03311 0.04375 Eigenvalues --- 0.04729 0.05036 0.05183 0.05451 0.05534 Eigenvalues --- 0.05613 0.05973 0.06722 0.06775 0.07034 Eigenvalues --- 0.07298 0.08494 0.08606 0.09566 0.12511 Eigenvalues --- 0.15308 0.15464 0.15744 0.15806 0.15973 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16051 0.16221 0.17271 0.17904 Eigenvalues --- 0.19008 0.19443 0.21323 0.22024 0.22080 Eigenvalues --- 0.22751 0.22913 0.23160 0.23255 0.23722 Eigenvalues --- 0.24072 0.24137 0.24494 0.24808 0.24997 Eigenvalues --- 0.25058 0.25247 0.25787 0.26169 0.26904 Eigenvalues --- 0.28107 0.29200 0.29558 0.30237 0.30849 Eigenvalues --- 0.32546 0.33266 0.34180 0.34571 0.34653 Eigenvalues --- 0.34727 0.34896 0.34960 0.35119 0.35494 Eigenvalues --- 0.35537 0.35577 0.35596 0.35604 0.35677 Eigenvalues --- 0.35848 0.35977 0.36048 0.36377 0.36580 Eigenvalues --- 0.38604 0.40587 0.41149 0.42701 0.43115 Eigenvalues --- 0.43383 0.43739 0.45879 0.46078 0.46517 Eigenvalues --- 0.47191 0.47263 0.47521 0.47693 0.48116 Eigenvalues --- 0.48508 0.48701 0.49992 0.51468 0.52258 Eigenvalues --- 0.52671 0.52988 0.54039 0.55633 0.59861 Eigenvalues --- 0.64121 0.67078 1.30669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.36175907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42631691D-03 Quartic linear search produced a step of -0.25153. 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 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 -0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 0.00000 -0.00000 0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 -0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00001 0.00000 0.00001 1.26337 D6 -0.84483 0.00000 0.00001 0.00000 0.00001 -0.84483 D7 -2.94322 0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03498 -0.00000 -0.00000 -0.00000 -0.00000 0.03498 D14 -1.56402 -0.00000 -0.00000 -0.00000 -0.00001 -1.56403 D15 2.57671 -0.00000 -0.00001 -0.00000 -0.00001 2.57670 D16 0.53668 -0.00000 -0.00001 -0.00000 -0.00001 0.53667 D17 1.54649 -0.00000 -0.00000 -0.00000 -0.00001 1.54648 D18 -0.59596 -0.00000 -0.00001 -0.00000 -0.00001 -0.59597 D19 -2.63599 -0.00000 -0.00001 -0.00000 -0.00001 -2.63600 D20 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 -0.00000 0.00000 0.00000 3.13438 D22 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 -0.00000 0.00000 -0.00000 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D30 0.92207 -0.00000 -0.00000 -0.00000 -0.00000 0.92206 D31 3.03773 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D32 -1.12699 0.00000 -0.00000 -0.00000 -0.00000 -1.12699 D33 3.04867 -0.00000 -0.00000 0.00000 -0.00000 3.04867 D34 -1.11886 -0.00000 -0.00000 0.00000 -0.00000 -1.11886 D35 0.99961 0.00000 -0.00000 0.00000 -0.00000 0.99961 D36 -1.14409 0.00000 -0.00000 0.00000 -0.00000 -1.14409 D37 0.97157 0.00000 -0.00000 0.00000 -0.00000 0.97157 D38 3.09004 0.00000 -0.00000 0.00000 -0.00000 3.09004 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 -0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 -0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01100 -0.00000 -0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 -0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 D51 -1.05872 -0.00000 -0.00000 0.00000 -0.00000 -1.05872 D52 -2.10732 -0.00000 -0.00000 0.00000 0.00000 -2.10732 D53 1.05033 -0.00000 -0.00000 0.00000 0.00000 1.05033 D54 1.00277 -0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00000 3.09709 D56 -1.09513 -0.00000 0.00000 0.00000 0.00000 -1.09513 D57 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95305 0.00000 0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07935 -0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 -0.00000 0.00000 0.00000 0.00000 0.98145 D63 2.38553 -0.00000 -0.00001 0.00000 -0.00001 2.38552 D64 -0.78715 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-3.13230 D82 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D83 0.00738 0.00000 0.00000 -0.00000 0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 -0.00000 0.00000 0.00000 0.00656 D86 3.13910 -0.00000 -0.00000 0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 -0.00000 0.00000 0.01510 D89 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 D91 0.00635 0.00000 0.00000 -0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13422 -0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D99 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D100 0.00413 -0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 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=-4.884455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926603 6.672199 2 9 0 -1.993579 10.817239 2.821827 3 9 0 2.363542 9.382186 -0.058461 4 8 0 1.085032 8.419797 4.465500 5 7 0 1.126386 11.195090 5.090717 6 7 0 2.138364 10.916543 5.943559 7 7 0 2.709308 12.614139 4.570790 8 7 0 -0.491439 7.381724 6.489785 9 7 0 3.767685 4.254620 11.992268 10 6 0 3.059550 11.790707 5.592826 11 6 0 1.488254 12.206436 4.283105 12 6 0 -0.102294 10.427910 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115840 3.443474 16 6 0 -1.476983 7.878974 5.802319 17 6 0 -2.193304 7.229903 8.033603 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984733 4.723054 11.280288 20 6 0 0.121514 6.431385 8.682719 21 6 0 -0.114394 6.372640 10.060455 22 6 0 0.817958 5.811173 10.914695 23 6 0 2.013822 5.303014 10.398434 24 6 0 2.264744 5.363689 9.025162 25 6 0 1.323229 5.924328 8.178948 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176737 9.297967 1.963412 28 6 0 1.279856 9.738290 0.655711 29 6 0 0.315432 10.527904 0.056546 30 6 0 -0.796428 10.886760 0.807889 31 6 0 -0.896781 10.445714 2.113907 32 1 0 4.015552 11.841470 6.094871 33 1 0 0.838742 12.610025 3.519901 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972043 4.139014 36 1 0 -2.743519 7.004432 8.934293 37 1 0 -1.027610 6.783566 10.475240 38 1 0 0.628513 5.771665 11.980930 39 1 0 3.192406 4.969852 8.626557 40 1 0 1.512489 5.966250 7.113618 41 1 0 1.953120 8.681996 2.395795 42 1 0 0.435094 10.851226 -0.970229 43 1 0 -1.586107 11.502909 0.395106 44 1 0 -0.929107 11.081864 4.838010 45 1 0 -0.242580 10.104488 6.144839 46 1 0 -0.482452 6.499391 3.616574 47 1 0 -2.255724 6.510055 3.627331 48 1 0 -1.374942 7.425208 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479493 3.876186 5.597430 2.845146 0.000000 6 N 5.970035 5.179578 6.199129 3.086731 1.352415 7 N 7.663363 5.329622 5.656416 4.499095 2.188530 8 N 2.551467 5.245293 7.418375 2.767776 4.372243 9 N 9.342497 12.663219 13.171319 9.010970 10.137948 10 C 7.248493 5.844672 6.182430 4.066032 2.084225 11 C 6.630722 4.023476 5.252782 3.812412 1.343877 12 C 4.117048 2.997209 5.824926 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698405 3.805330 5.595537 2.958520 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330203 9.533031 4.989458 5.950095 18 C 2.540229 6.337080 8.792238 4.087016 5.351444 19 C 8.188027 11.552846 12.274389 7.982238 9.146119 20 C 3.985085 7.619671 9.494322 4.760996 6.050217 21 C 4.700177 8.699627 10.843892 6.077252 7.035186 22 C 6.072748 9.922698 11.642642 6.961923 7.937279 23 C 6.758696 10.191708 11.229809 6.765848 7.979722 24 C 6.291633 9.292787 9.933292 5.614449 7.126076 25 C 4.977397 7.977502 8.994107 4.480380 6.112025 26 C 5.272499 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608277 1.357258 4.059555 3.682649 3.676434 32 H 8.034945 6.918925 6.829401 4.790683 3.126245 33 H 6.814256 3.423950 5.054566 4.302653 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454007 7.243075 10.611570 6.052369 6.878289 37 H 4.423933 8.705075 11.367128 6.577042 7.286585 38 H 6.769691 10.780647 12.688307 7.981397 8.782736 39 H 7.115331 9.735567 9.776771 5.801513 7.451456 40 H 4.919005 7.365058 7.989470 3.635264 5.619784 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431495 44 H 4.185125 2.295239 6.140511 3.358886 2.074062 45 H 3.535581 3.823143 6.767165 2.724136 2.043196 46 H 4.195040 4.643160 5.469559 2.620237 5.177939 47 H 3.434909 4.389691 6.570527 3.938311 5.960682 48 H 4.593043 3.474049 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426934 0.000000 9 N 9.144550 11.228538 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911959 0.000000 11 C 2.200812 1.319075 5.662725 11.307448 2.087384 12 C 2.438696 3.602768 3.364976 10.019721 3.476148 13 C 3.302530 4.417276 2.968440 10.002868 4.296659 14 C 4.614011 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936209 3.180522 10.374205 6.786780 16 C 4.724141 6.439215 1.300447 8.885829 5.993803 17 C 6.059947 8.063292 2.302774 7.749628 7.372300 18 C 5.255847 7.376197 1.381629 6.857402 6.558244 19 C 8.219266 10.361585 6.488546 1.157307 9.072186 20 C 5.629149 7.863274 2.467350 5.383863 6.848491 21 C 6.532289 8.778725 3.729624 4.825811 7.706431 22 C 7.247100 9.492243 4.874524 3.504984 8.312752 23 C 7.167505 9.375376 5.086739 2.591423 8.141104 24 C 6.351885 8.521038 4.254075 3.506078 7.329339 25 C 5.530246 7.726163 2.875813 4.827494 6.642081 26 C 4.028886 4.377163 4.428328 11.341604 4.662744 27 C 4.402963 4.488228 5.190650 11.520691 4.788672 28 C 5.485131 5.063762 6.536613 12.836568 5.635142 29 C 6.175034 5.519186 7.206667 13.918822 6.306762 30 C 5.915150 5.425260 6.682980 13.780666 6.211385 31 C 4.909177 4.872598 5.357298 12.556628 5.437318 32 H 2.098146 2.150840 6.352815 9.612546 1.081002 33 H 3.229708 2.145554 6.158305 12.254489 3.146472 34 H 3.240296 5.024778 1.926593 8.153874 4.379514 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934110 8.957806 3.345121 7.701199 8.231005 37 H 6.902248 9.100696 4.065603 5.629547 8.100266 38 H 8.074606 10.298511 5.830888 3.486540 9.107507 39 H 6.608526 8.667050 4.894246 3.488626 7.466274 40 H 5.125052 7.217533 2.531495 5.640640 6.215345 41 H 4.196921 4.556772 4.942401 10.723180 4.594483 42 H 7.120804 6.243620 8.279354 14.921384 7.130503 43 H 6.708267 6.092763 7.438251 14.686557 6.977194 44 H 3.264805 3.956935 4.075653 10.947809 4.120872 45 H 2.523656 4.182059 2.755787 9.192150 3.748614 46 H 5.638685 6.963332 3.005650 9.656858 6.667036 47 H 6.640035 7.924740 3.473637 10.551807 7.746005 48 H 6.091835 6.952067 4.187235 11.338759 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506891 2.481697 17 C 7.237816 4.808618 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351094 19 C 10.353793 8.949661 8.925090 8.920531 9.277433 20 C 7.387543 5.362557 5.286356 4.937423 5.489184 21 C 8.365370 6.396196 6.523599 6.143404 6.775214 22 C 9.237243 7.470441 7.587993 7.340623 7.892488 23 C 9.237462 7.659387 7.622369 7.539137 7.942394 24 C 8.361413 6.822408 6.598015 6.600064 6.885364 25 C 7.393897 5.630931 5.346556 5.240360 5.574663 26 C 3.312231 2.515428 1.525467 2.537262 2.998428 27 C 3.733257 3.583269 2.536151 3.621078 3.663091 28 C 4.392398 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673411 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222111 6.635888 7.636986 33 H 1.080384 2.861606 3.594195 4.875566 5.920574 34 H 4.389714 2.661079 1.930696 2.485962 3.081546 35 H 4.913538 2.739266 2.163947 1.091797 2.153540 36 H 8.161023 5.769731 5.885198 4.952578 5.662051 37 H 8.606952 6.548189 6.812018 6.305736 7.047745 38 H 10.069853 8.328710 8.547209 8.269705 8.869803 39 H 8.610334 7.278906 6.939989 7.076448 7.228383 40 H 6.852176 5.148964 4.634713 4.618814 4.803930 41 H 4.024887 3.829149 2.732846 3.865114 3.816757 42 H 5.526595 6.122712 5.430972 6.168527 6.056248 43 H 5.006314 5.062279 4.689683 5.088593 5.346712 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182304 46 H 6.074397 4.221434 2.782927 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217956 7.963215 12.726335 9.094280 31 C 4.530913 6.860409 6.611951 11.482052 7.765375 32 H 6.779005 7.973401 7.071308 8.866961 7.150490 33 H 5.740632 7.649348 7.230128 11.270901 8.083606 34 H 2.445984 4.195743 3.181160 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820585 2.742198 2.723910 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781189 6.924264 42 H 7.639223 10.054424 9.630717 13.933066 10.621333 43 H 6.510205 8.773478 8.659129 13.614192 9.865133 44 H 3.389479 5.162133 5.012133 9.861823 6.124748 45 H 2.567876 3.954238 3.546387 8.108528 4.479407 46 H 2.769444 4.792787 4.198929 8.597049 5.102472 47 H 2.685321 4.465122 4.391716 9.445820 5.586985 48 H 3.436884 5.698999 5.407386 10.257695 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073289 9.029015 7.928275 6.721078 27 C 8.705553 9.613112 9.370697 8.156630 7.073598 28 C 10.085670 10.994651 10.729913 9.494991 8.434886 29 C 10.841087 11.849029 11.710622 10.531145 9.390527 30 C 10.317578 11.424331 11.447894 10.363332 9.135162 31 C 8.963798 10.093223 10.176068 9.142629 7.883914 32 H 7.917727 8.355824 8.079542 7.322130 6.826753 33 H 9.088029 10.045287 10.103833 9.211448 8.163332 34 H 5.109459 5.999501 5.842555 4.729575 3.542748 35 H 6.797256 8.065739 8.394294 7.543095 6.170719 36 H 2.929113 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686969 7.420025 6.437884 42 H 11.917871 12.915112 12.748393 11.548529 10.429312 43 H 11.041040 12.199883 12.307102 11.269292 10.008647 44 H 7.079157 8.231556 8.542497 7.773703 6.544850 45 H 5.410653 6.504523 6.799896 6.087538 4.905416 46 H 6.455627 7.444950 7.325048 6.171687 4.940287 47 H 6.781538 7.939876 8.095296 7.133398 5.819725 48 H 7.837387 8.942270 8.944807 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441418 7.202618 7.212406 33 H 3.159430 3.675137 4.079832 4.074790 3.605334 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214232 37 H 8.332925 9.145084 10.510849 11.152265 10.504633 38 H 10.048673 10.634191 12.017444 12.841759 12.370590 39 H 8.152605 8.197134 9.483156 10.611975 10.585469 40 H 5.907125 6.143101 7.482444 8.487868 8.324946 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319676 3.649367 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672290 3.194735 3.928175 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969381 0.000000 35 H 2.826929 7.126644 4.785355 3.487392 0.000000 36 H 7.859423 8.783183 8.577348 5.236167 5.210872 37 H 9.129092 8.378753 9.263241 5.637360 6.806616 38 H 11.024128 9.108252 10.881009 7.021754 8.932117 39 H 9.440398 7.369270 9.486301 5.014754 8.081941 40 H 7.132131 6.466946 7.583435 2.759754 5.632370 41 H 3.363346 5.283849 4.234958 3.181684 4.520639 42 H 3.383818 7.982223 4.839171 6.933178 6.051493 43 H 2.132395 7.998782 4.107304 6.554534 4.561648 44 H 2.797583 5.158134 2.682905 3.643481 2.564174 45 H 4.097905 4.599052 3.786458 2.557942 3.027845 46 H 4.243011 7.410250 6.252579 2.657541 3.060027 47 H 4.430191 8.593116 6.840826 3.887160 2.515055 48 H 3.071199 7.888895 5.748349 3.758128 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104426 7.357869 5.461436 42 H 11.090580 12.234546 13.913010 11.588426 9.506437 43 H 9.720783 11.144201 13.114229 11.544341 9.240904 44 H 6.057811 7.089670 9.035800 8.288344 6.108133 45 H 4.862726 5.513363 7.320664 6.657518 4.598241 46 H 5.800485 6.886164 8.469136 6.398750 4.061200 47 H 5.352215 6.962538 8.868295 7.552920 5.162301 48 H 6.692204 8.111072 9.929692 8.105319 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388984 6.052364 4.763451 4.409806 47 H 4.893708 6.871959 5.985337 4.911934 4.828100 48 H 3.557459 5.133458 4.547529 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713786066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000000385 0.000000088 2 9 0.000000338 0.000000915 0.000000517 3 9 -0.000000133 0.000000520 0.000000014 4 8 -0.000000080 0.000000011 -0.000000034 5 7 0.000000478 -0.000000033 0.000000379 6 7 0.000000609 -0.000000516 0.000000325 7 7 0.000000677 -0.000000389 0.000000626 8 7 -0.000000046 0.000000083 -0.000000357 9 7 -0.000000554 -0.000001761 -0.000000984 10 6 0.000000679 -0.000000523 0.000000338 11 6 0.000000803 0.000000034 0.000000532 12 6 0.000000329 0.000000102 0.000000343 13 6 0.000000047 0.000000251 0.000000090 14 6 -0.000000110 0.000000525 0.000000150 15 6 -0.000000411 0.000000715 -0.000000113 16 6 -0.000000341 0.000000414 -0.000000159 17 6 -0.000000256 0.000000112 -0.000000102 18 6 -0.000000293 -0.000000228 0.000000093 19 6 -0.000000295 -0.000001617 -0.000000676 20 6 -0.000000199 -0.000000518 -0.000000272 21 6 -0.000000212 -0.000000707 -0.000000323 22 6 -0.000000313 -0.000001012 -0.000000501 23 6 -0.000000382 -0.000001169 -0.000000677 24 6 -0.000000385 -0.000000986 -0.000000671 25 6 -0.000000334 -0.000000645 -0.000000527 26 6 0.000000057 0.000000557 0.000000185 27 6 -0.000000062 0.000000419 0.000000096 28 6 -0.000000021 0.000000604 0.000000179 29 6 0.000000083 0.000000936 0.000000322 30 6 0.000000192 0.000001023 0.000000503 31 6 0.000000208 0.000000812 0.000000421 32 1 0.000000704 -0.000000870 0.000000344 33 1 0.000000705 0.000000224 0.000000685 34 1 -0.000000089 -0.000000086 -0.000000130 35 1 0.000000041 0.000000723 0.000000233 36 1 -0.000000074 0.000000025 -0.000000099 37 1 -0.000000065 -0.000000620 -0.000000233 38 1 -0.000000195 -0.000001210 -0.000000471 39 1 -0.000000512 -0.000001083 -0.000000765 40 1 -0.000000407 -0.000000484 -0.000000535 41 1 -0.000000150 0.000000188 -0.000000074 42 1 0.000000102 0.000001075 0.000000381 43 1 0.000000318 0.000001260 0.000000616 44 1 0.000000473 0.000000372 0.000000496 45 1 0.000000361 0.000000003 0.000000336 46 1 -0.000000516 0.000000470 -0.000000306 47 1 -0.000000511 0.000000834 -0.000000197 48 1 -0.000000401 0.000000865 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000063 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 118 DE= 7.28D-12 DEPred=-4.88D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00293 0.00372 0.00443 0.00609 Eigenvalues --- 0.00866 0.01011 0.01141 0.01575 0.01651 Eigenvalues --- 0.01823 0.01964 0.02064 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02242 0.02261 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02334 0.02361 0.02467 Eigenvalues --- 0.02515 0.02770 0.03104 0.03312 0.04374 Eigenvalues --- 0.04723 0.05059 0.05182 0.05440 0.05534 Eigenvalues --- 0.05613 0.05976 0.06684 0.06770 0.06870 Eigenvalues --- 0.07315 0.08493 0.08606 0.09561 0.12494 Eigenvalues --- 0.15302 0.15420 0.15744 0.15805 0.15972 Eigenvalues --- 0.15980 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16049 0.16221 0.17269 0.17886 Eigenvalues --- 0.19002 0.19442 0.21358 0.22016 0.22059 Eigenvalues --- 0.22760 0.22887 0.23159 0.23257 0.23723 Eigenvalues --- 0.24046 0.24139 0.24510 0.24814 0.24997 Eigenvalues --- 0.25059 0.25250 0.25787 0.26170 0.26895 Eigenvalues --- 0.28050 0.29194 0.29564 0.30220 0.30734 Eigenvalues --- 0.32545 0.33267 0.34180 0.34567 0.34650 Eigenvalues --- 0.34726 0.34869 0.34953 0.35120 0.35492 Eigenvalues --- 0.35536 0.35576 0.35596 0.35604 0.35673 Eigenvalues --- 0.35847 0.35973 0.36045 0.36378 0.36580 Eigenvalues --- 0.38573 0.40583 0.41035 0.42692 0.43044 Eigenvalues --- 0.43386 0.43719 0.45826 0.46074 0.46511 Eigenvalues --- 0.47225 0.47260 0.47525 0.47686 0.48120 Eigenvalues --- 0.48507 0.48701 0.49942 0.51457 0.52253 Eigenvalues --- 0.52670 0.52980 0.54037 0.55632 0.59844 Eigenvalues --- 0.64127 0.67075 1.30553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.14248779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42829799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 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-0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.084631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977374 7.926573 6.672189 2 9 0 -1.993568 10.817257 2.821841 3 9 0 2.363524 9.382168 -0.058474 4 8 0 1.085027 8.419781 4.465491 5 7 0 1.126406 11.195076 5.090714 6 7 0 2.138396 10.916514 5.943538 7 7 0 2.709328 12.614124 4.570781 8 7 0 -0.491442 7.381733 6.489789 9 7 0 3.767693 4.254663 11.992286 10 6 0 3.059580 11.790677 5.592801 11 6 0 1.488267 12.206430 4.283108 12 6 0 -0.102278 10.427903 5.114150 13 6 0 -0.055353 9.191505 4.177612 14 6 0 -1.350364 8.337804 4.372578 15 6 0 -1.366114 7.115852 3.443470 16 6 0 -1.476988 7.878973 5.802320 17 6 0 -2.193316 7.229873 8.033593 18 6 0 -0.873919 7.013860 7.765438 19 6 0 2.984738 4.723088 11.280303 20 6 0 0.121510 6.431387 8.682721 21 6 0 -0.114426 6.372590 10.060450 22 6 0 0.817929 5.811134 10.914694 23 6 0 2.013825 5.303036 10.398444 24 6 0 2.264774 5.363762 9.025180 25 6 0 1.323256 5.924390 8.178962 26 6 0 0.067495 9.650291 2.727966 27 6 0 1.176728 9.297956 1.963406 28 6 0 1.279844 9.738282 0.655705 29 6 0 0.315426 10.527908 0.056547 30 6 0 -0.796426 10.886772 0.807897 31 6 0 -0.896777 10.445724 2.113915 32 1 0 4.015590 11.841430 6.094833 33 1 0 0.838747 12.610032 3.519919 34 1 0 0.919197 7.979466 5.321639 35 1 0 -2.207798 8.972059 4.139025 36 1 0 -2.743535 7.004390 8.934277 37 1 0 -1.027667 6.783467 10.475229 38 1 0 0.628462 5.771586 11.980923 39 1 0 3.192460 4.969974 8.626583 40 1 0 1.512538 5.966350 7.113637 41 1 0 1.953108 8.681976 2.395783 42 1 0 0.435086 10.851231 -0.970227 43 1 0 -1.586101 11.502931 0.395120 44 1 0 -0.929088 11.081863 4.838021 45 1 0 -0.242559 10.104479 6.144843 46 1 0 -0.482479 6.499394 3.616562 47 1 0 -2.255751 6.510073 3.627331 48 1 0 -1.374969 7.425225 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479525 3.876180 5.597430 2.845151 0.000000 6 N 5.970074 5.179572 6.199116 3.086727 1.352416 7 N 7.663395 5.329611 5.656423 4.499106 2.188530 8 N 2.551466 5.245289 7.418377 2.767775 4.372234 9 N 9.342499 12.663208 13.171325 9.010968 10.137921 10 C 7.248531 5.844662 6.182420 4.066034 2.084225 11 C 6.630749 4.023466 5.252796 3.812424 1.343877 12 C 4.117077 2.997208 5.824927 2.421364 1.448713 13 C 4.044896 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698385 3.805328 5.595534 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275580 17 C 1.718592 6.330212 9.533032 4.989465 5.950120 18 C 2.540229 6.337081 8.792241 4.087019 5.351450 19 C 8.188029 11.552836 12.274396 7.982236 9.146095 20 C 3.985085 7.619668 9.494326 4.760998 6.050213 21 C 4.700175 8.699638 10.843911 6.077272 7.035220 22 C 6.072747 9.922704 11.642661 6.961939 7.937301 23 C 6.758697 10.191700 11.229815 6.765847 7.979702 24 C 6.291635 9.292766 9.933282 5.614428 7.126018 25 C 4.977401 7.977482 8.994094 4.480356 6.111969 26 C 5.272507 2.370360 3.620481 2.359771 3.015001 27 C 6.427278 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834296 3.614143 2.349607 4.947249 5.142532 30 C 6.921650 2.343918 3.605512 4.796239 4.704769 31 C 5.608286 1.357258 4.059555 3.682649 3.676429 32 H 8.034985 6.918915 6.829383 4.790682 3.126245 33 H 6.814277 3.423940 5.054597 4.302670 2.133599 34 H 4.124324 4.773495 5.744499 0.976916 3.230544 35 H 2.846438 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243085 10.611571 6.052377 6.878320 37 H 4.423930 8.705100 11.367159 6.577077 7.286654 38 H 6.769688 10.780660 12.688334 7.981423 8.782778 39 H 7.115334 9.735535 9.776748 5.801476 7.451366 40 H 4.919010 7.365025 7.989440 3.635211 5.619688 41 H 6.570231 4.507461 2.584973 2.259647 3.776474 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357144 2.554438 4.505876 5.762696 5.431489 44 H 4.185152 2.295237 6.140514 3.358887 2.074061 45 H 3.535617 3.823143 6.767166 2.724135 2.043197 46 H 4.195021 4.643158 5.469553 2.620237 5.177941 47 H 3.434877 4.389691 6.570524 3.938311 5.960683 48 H 4.593025 3.474047 4.882166 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426930 0.000000 9 N 9.144519 11.228511 7.628648 0.000000 10 C 1.317482 1.358406 5.731766 9.911929 0.000000 11 C 2.200812 1.319075 5.662719 11.307422 2.087384 12 C 2.438696 3.602767 3.364964 10.019697 3.476148 13 C 3.302526 4.417279 2.968436 10.002861 4.296657 14 C 4.614011 5.899770 2.476772 10.046218 5.732267 15 C 5.742557 6.936213 3.180535 10.374229 6.786780 16 C 4.724150 6.439222 1.300447 8.885831 5.993812 17 C 6.059982 8.063320 2.302774 7.749630 7.372335 18 C 5.255860 7.376208 1.381629 6.857403 6.558258 19 C 8.219239 10.361563 6.488547 1.157307 9.072161 20 C 5.629149 7.863275 2.467351 5.383864 6.848493 21 C 6.532336 8.778769 3.729629 4.825811 7.706482 22 C 7.247133 9.492275 4.874528 3.504984 8.312790 23 C 7.167485 9.375360 5.086740 2.591423 8.141087 24 C 6.351814 8.520976 4.254073 3.506079 7.329268 25 C 5.530179 7.726105 2.875810 4.827494 6.642016 26 C 4.028877 4.377162 4.428327 11.341600 4.662736 27 C 4.402951 4.488233 5.190650 11.520692 4.788663 28 C 5.485117 5.063764 6.536613 12.836570 5.635131 29 C 6.175021 5.519182 7.206667 13.918822 6.306748 30 C 5.915138 5.425251 6.682979 13.780661 6.211371 31 C 4.909167 4.872591 5.357295 12.556621 5.437307 32 H 2.098146 2.150840 6.352812 9.612515 1.081002 33 H 3.229709 2.145554 6.158299 12.254465 3.146472 34 H 3.240286 5.024780 1.926593 8.153871 4.379510 35 H 5.091814 6.134262 3.316792 10.937734 6.148443 36 H 6.934154 8.957842 3.345121 7.701202 8.231049 37 H 6.902337 9.100779 4.065611 5.629546 8.100361 38 H 8.074665 10.298570 5.830893 3.486540 9.107575 39 H 6.608413 8.666947 4.894242 3.488627 7.466156 40 H 5.124934 7.217431 2.531488 5.640639 6.215229 41 H 4.196910 4.556783 4.942402 10.723184 4.594478 42 H 7.120791 6.243616 8.279354 14.921385 7.130488 43 H 6.708256 6.092750 7.438248 14.686550 6.977180 44 H 3.264807 3.956932 4.075639 10.947782 4.120873 45 H 2.523661 4.182059 2.755772 9.192120 3.748618 46 H 5.638683 6.963339 3.005667 9.656890 6.667037 47 H 6.640035 7.924742 3.473650 10.551836 7.746006 48 H 6.091832 6.952069 4.187247 11.338784 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461467 2.976651 2.526551 1.506891 2.481696 17 C 7.237839 4.808637 4.825710 3.916773 4.665457 18 C 6.683511 4.390951 4.276059 3.673054 4.351099 19 C 10.353771 8.949639 8.925084 8.920535 9.277456 20 C 7.387540 5.362549 5.286354 4.937425 5.489196 21 C 8.365404 6.396217 6.523615 6.143410 6.775218 22 C 9.237267 7.470452 7.588004 7.340629 7.892498 23 C 9.237445 7.659368 7.622364 7.539140 7.942415 24 C 8.361358 6.822361 6.597993 6.600064 6.885394 25 C 7.393844 5.630884 5.346532 5.240359 5.574690 26 C 3.312236 2.515428 1.525467 2.537261 2.998427 27 C 3.733269 3.583270 2.536151 3.621077 3.663088 28 C 4.392408 4.718429 3.805988 4.763872 4.652942 29 C 4.696468 5.075807 4.348174 5.118548 5.093226 30 C 4.363303 4.385911 3.844229 4.417130 4.635798 31 C 3.673407 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222108 6.635888 7.636986 33 H 1.080384 2.861605 3.594204 4.875568 5.920580 34 H 4.389717 2.661073 1.930695 2.485966 3.081557 35 H 4.913534 2.739264 2.163947 1.091797 2.153540 36 H 8.161051 5.769754 5.885207 4.952577 5.662038 37 H 8.607021 6.548238 6.812050 6.305746 7.047741 38 H 10.069898 8.328737 8.547229 8.269712 8.869808 39 H 8.610246 7.278837 6.939954 7.076445 7.228420 40 H 6.852086 5.148887 4.634668 4.618810 4.803969 41 H 4.024903 3.829150 2.732846 3.865112 3.816756 42 H 5.526598 6.122712 5.430973 6.168526 6.056245 43 H 5.006306 5.062278 4.689683 5.088593 5.346709 44 H 2.723268 1.089737 2.184721 2.814954 4.226701 45 H 3.298486 1.089316 2.176825 2.736657 4.182306 46 H 6.074404 4.221434 2.782926 2.168994 1.091234 47 H 6.848080 4.711419 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605857 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226558 0.000000 21 C 4.717779 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160551 3.753891 2.487071 3.717791 1.398217 26 C 3.869708 6.254547 5.763085 10.292235 6.769296 27 C 4.877805 7.244400 6.563979 10.535791 7.381050 28 C 6.127380 8.531599 7.912614 11.871854 8.758440 29 C 6.575979 8.989108 8.555119 12.914869 9.551437 30 C 5.869776 8.217961 7.963217 12.726330 9.094279 31 C 4.530914 6.860415 6.611953 11.482047 7.765374 32 H 6.779014 7.973441 7.071325 8.866936 7.150496 33 H 5.740636 7.649364 7.230131 11.270880 8.083601 34 H 2.445987 4.195750 3.181165 7.097615 3.785462 35 H 2.120252 4.266507 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597067 2.932593 37 H 4.820591 2.742189 2.723910 4.581779 2.158160 38 H 6.859238 5.066601 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783510 4.021960 2.686503 4.590662 2.147846 41 H 4.900496 7.147470 6.293479 9.781194 6.924268 42 H 7.639223 10.054427 9.630719 13.933067 10.621335 43 H 6.510206 8.773483 8.659131 13.614186 9.865132 44 H 3.389479 5.162148 5.012131 9.861798 6.124737 45 H 2.567881 3.954263 3.546389 8.108500 4.479396 46 H 2.769444 4.792778 4.198937 8.597080 5.102489 47 H 2.685319 4.465105 4.391719 9.445847 5.586997 48 H 3.436883 5.698990 5.407391 10.257719 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033787 9.073301 9.029012 7.928257 6.721059 27 C 8.705571 9.613127 9.370698 8.156615 7.073581 28 C 10.085687 10.994667 10.729916 9.494978 8.434871 29 C 10.841102 11.849043 11.710622 10.531131 9.390512 30 C 10.317591 11.424342 11.447891 10.363316 9.135145 31 C 8.963811 10.093233 10.176063 9.142610 7.883895 32 H 7.917787 8.355870 8.079525 7.322053 6.826684 33 H 9.088056 10.045305 10.103816 9.211399 8.163286 34 H 5.109477 5.999515 5.842554 4.729555 3.542724 35 H 6.797258 8.065740 8.394293 7.543090 6.170715 36 H 2.929104 4.246168 5.260310 5.270966 4.275007 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267713 9.061027 8.686973 7.420012 6.437868 42 H 11.917886 12.915126 12.748394 11.548516 10.429298 43 H 11.041052 12.199891 12.307098 11.269275 10.008630 44 H 7.079173 8.231562 8.542475 7.773656 6.544804 45 H 5.410674 6.504532 6.799871 6.087484 4.905361 46 H 6.455636 7.444964 7.325076 6.171726 4.940324 47 H 6.781534 7.939880 8.095320 7.133439 5.819765 48 H 7.837393 8.942280 8.944828 7.837696 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632436 5.621128 6.441401 7.202600 7.212389 33 H 3.159444 3.675162 4.079858 4.074807 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308966 8.319973 9.601901 10.029282 9.214238 37 H 8.332955 9.145115 10.510879 11.152293 10.504660 38 H 10.048694 10.634215 12.017468 12.841781 12.370608 39 H 8.152574 8.197105 9.483130 10.611949 10.585441 40 H 5.907087 6.143065 7.482413 8.487838 8.324916 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649362 4.728938 5.435005 5.218836 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194735 3.928173 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475110 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010015 4.969388 0.000000 35 H 2.826930 7.126642 4.785350 3.487394 0.000000 36 H 7.859430 8.783232 8.577368 5.236175 5.210871 37 H 9.129120 8.378860 9.263298 5.637391 6.806623 38 H 11.024145 9.108332 10.881046 7.021775 8.932120 39 H 9.440368 7.369139 9.486225 5.014720 8.081934 40 H 7.132097 6.466822 7.583358 2.759700 5.632362 41 H 3.363346 5.283839 4.234986 3.181686 4.520639 42 H 3.383818 7.982204 4.839187 6.933179 6.051494 43 H 2.132395 7.998766 4.107302 6.554534 4.561649 44 H 2.797583 5.158135 2.682897 3.643475 2.564169 45 H 4.097905 4.599057 3.786455 2.557933 3.027845 46 H 4.243007 7.410250 6.252590 2.657555 3.060027 47 H 4.430190 8.593117 6.840830 3.887170 2.515056 48 H 3.071196 7.888891 5.748357 3.758139 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708739 2.456376 0.000000 39 H 6.282480 4.951335 4.297472 0.000000 40 H 4.744093 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818548 10.104453 7.357841 5.461398 42 H 11.090582 12.234574 13.913033 11.588402 9.506409 43 H 9.720788 11.144226 13.114246 11.544313 9.240875 44 H 6.057831 7.089713 9.035821 8.288278 6.108063 45 H 4.862755 5.513416 7.320689 6.657442 4.598156 46 H 5.800473 6.886163 8.469146 6.398798 4.061252 47 H 5.352193 6.962517 8.868290 7.552975 5.162361 48 H 6.692192 8.111071 9.929699 8.105354 5.719460 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490852 6.388978 6.052359 4.763449 4.409808 47 H 4.893707 6.871957 5.985336 4.911931 4.828102 48 H 3.557460 5.133455 4.547525 4.419067 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713062104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000005 -0.000016 0.000019 Rot= 1.000000 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000522 0.000000062 2 9 0.000000256 0.000000933 0.000000549 3 9 -0.000000214 0.000000552 0.000000086 4 8 -0.000000145 0.000000087 -0.000000077 5 7 0.000000549 -0.000000171 0.000000420 6 7 0.000000461 -0.000000495 0.000000196 7 7 0.000000866 -0.000000407 0.000000398 8 7 -0.000000077 -0.000000152 0.000000098 9 7 -0.000000433 -0.000001859 -0.000000864 10 6 0.000000601 -0.000000474 0.000000580 11 6 0.000000685 0.000000069 0.000000597 12 6 0.000000320 0.000000187 0.000000398 13 6 0.000000216 0.000000340 0.000000149 14 6 -0.000000165 0.000000423 0.000000007 15 6 -0.000000319 0.000000675 -0.000000173 16 6 -0.000000190 0.000000341 0.000000108 17 6 0.000000013 0.000000025 -0.000000063 18 6 -0.000000116 -0.000000057 -0.000000444 19 6 -0.000000485 -0.000001469 -0.000000875 20 6 -0.000000258 -0.000000509 -0.000000390 21 6 -0.000000145 -0.000000658 -0.000000362 22 6 -0.000000176 -0.000001056 -0.000000440 23 6 -0.000000426 -0.000001163 -0.000000651 24 6 -0.000000430 -0.000001017 -0.000000665 25 6 -0.000000435 -0.000000683 -0.000000484 26 6 0.000000068 0.000000487 0.000000265 27 6 -0.000000076 0.000000451 0.000000082 28 6 0.000000062 0.000000617 0.000000039 29 6 0.000000062 0.000000913 0.000000419 30 6 0.000000208 0.000001031 0.000000420 31 6 0.000000243 0.000000805 0.000000361 32 1 0.000000711 -0.000000856 0.000000354 33 1 0.000000704 0.000000201 0.000000664 34 1 -0.000000145 -0.000000115 -0.000000131 35 1 -0.000000005 0.000000726 0.000000205 36 1 -0.000000126 0.000000028 -0.000000060 37 1 -0.000000075 -0.000000538 -0.000000226 38 1 -0.000000167 -0.000001150 -0.000000506 39 1 -0.000000559 -0.000001136 -0.000000764 40 1 -0.000000448 -0.000000525 -0.000000484 41 1 -0.000000128 0.000000181 -0.000000059 42 1 0.000000102 0.000001073 0.000000390 43 1 0.000000322 0.000001243 0.000000612 44 1 0.000000508 0.000000359 0.000000544 45 1 0.000000387 -0.000000008 0.000000269 46 1 -0.000000544 0.000000489 -0.000000296 47 1 -0.000000530 0.000000845 -0.000000187 48 1 -0.000000404 0.000000893 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000045 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 119 DE= -4.32D-11 DEPred=-3.08D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00282 0.00343 0.00391 0.00591 Eigenvalues --- 0.00866 0.01008 0.01152 0.01572 0.01653 Eigenvalues --- 0.01823 0.01965 0.02063 0.02118 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02355 0.02467 Eigenvalues --- 0.02515 0.02770 0.03104 0.03312 0.04376 Eigenvalues --- 0.04734 0.05045 0.05183 0.05451 0.05534 Eigenvalues --- 0.05613 0.05975 0.06729 0.06779 0.07161 Eigenvalues --- 0.07322 0.08495 0.08606 0.09564 0.12517 Eigenvalues --- 0.15296 0.15488 0.15743 0.15805 0.15972 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16052 0.16220 0.17274 0.17907 Eigenvalues --- 0.19009 0.19445 0.21335 0.22026 0.22103 Eigenvalues --- 0.22765 0.22922 0.23161 0.23248 0.23723 Eigenvalues --- 0.24072 0.24138 0.24506 0.24818 0.24997 Eigenvalues --- 0.25060 0.25249 0.25787 0.26172 0.26921 Eigenvalues --- 0.28076 0.29200 0.29556 0.30239 0.30853 Eigenvalues --- 0.32546 0.33266 0.34180 0.34570 0.34656 Eigenvalues --- 0.34728 0.34895 0.34966 0.35119 0.35494 Eigenvalues --- 0.35537 0.35577 0.35597 0.35604 0.35680 Eigenvalues --- 0.35849 0.35977 0.36047 0.36377 0.36579 Eigenvalues --- 0.38623 0.40576 0.41136 0.42711 0.43121 Eigenvalues --- 0.43388 0.43734 0.45921 0.46081 0.46499 Eigenvalues --- 0.47194 0.47265 0.47527 0.47689 0.48114 Eigenvalues --- 0.48505 0.48704 0.50000 0.51484 0.52262 Eigenvalues --- 0.52657 0.52992 0.54043 0.55635 0.59870 Eigenvalues --- 0.64145 0.67079 1.30696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.51262897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42765419D-03 Quartic linear search produced a step of -0.15487. Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 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A2 1.86398 -0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 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0.00000 0.00000 0.00000 -3.13230 D82 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D83 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D84 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 -0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 -0.00000 0.00000 0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 -0.00000 0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.184169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977374 7.926574 6.672190 2 9 0 -1.993570 10.817254 2.821839 3 9 0 2.363529 9.382171 -0.058469 4 8 0 1.085026 8.419781 4.465493 5 7 0 1.126404 11.195077 5.090714 6 7 0 2.138392 10.916517 5.943539 7 7 0 2.709324 12.614126 4.570782 8 7 0 -0.491442 7.381732 6.489788 9 7 0 3.767693 4.254659 11.992283 10 6 0 3.059576 11.790681 5.592804 11 6 0 1.488265 12.206431 4.283108 12 6 0 -0.102280 10.427903 5.114150 13 6 0 -0.055353 9.191504 4.177612 14 6 0 -1.350364 8.337803 4.372578 15 6 0 -1.366115 7.115852 3.443469 16 6 0 -1.476988 7.878972 5.802320 17 6 0 -2.193315 7.229876 8.033594 18 6 0 -0.873918 7.013861 7.765438 19 6 0 2.984739 4.723084 11.280300 20 6 0 0.121511 6.431387 8.682720 21 6 0 -0.114421 6.372598 10.060450 22 6 0 0.817934 5.811141 10.914694 23 6 0 2.013825 5.303034 10.398442 24 6 0 2.264770 5.363752 9.025177 25 6 0 1.323252 5.924382 8.178960 26 6 0 0.067496 9.650290 2.727967 27 6 0 1.176731 9.297957 1.963408 28 6 0 1.279848 9.738283 0.655707 29 6 0 0.315429 10.527907 0.056548 30 6 0 -0.796425 10.886770 0.807896 31 6 0 -0.896777 10.445722 2.113914 32 1 0 4.015584 11.841436 6.094838 33 1 0 0.838745 12.610031 3.519918 34 1 0 0.919196 7.979466 5.321640 35 1 0 -2.207798 8.972058 4.139025 36 1 0 -2.743533 7.004393 8.934279 37 1 0 -1.027658 6.783483 10.475230 38 1 0 0.628470 5.771599 11.980924 39 1 0 3.192452 4.969957 8.626579 40 1 0 1.512531 5.966335 7.113634 41 1 0 1.953110 8.681978 2.395787 42 1 0 0.435090 10.851230 -0.970226 43 1 0 -1.586100 11.502927 0.395118 44 1 0 -0.929091 11.081862 4.838020 45 1 0 -0.242561 10.104480 6.144842 46 1 0 -0.482479 6.499394 3.616559 47 1 0 -2.255752 6.510072 3.627330 48 1 0 -1.374971 7.425226 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914174 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479523 3.876181 5.597428 2.845151 0.000000 6 N 5.970071 5.179573 6.199114 3.086728 1.352415 7 N 7.663393 5.329612 5.656419 4.499107 2.188530 8 N 2.551466 5.245289 7.418376 2.767773 4.372235 9 N 9.342498 12.663209 13.171321 9.010966 10.137923 10 C 7.248528 5.844664 6.182418 4.066036 2.084225 11 C 6.630748 4.023468 5.252793 3.812425 1.343877 12 C 4.117075 2.997209 5.824926 2.421365 1.448713 13 C 4.044895 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994358 5.875193 2.438540 3.848911 15 C 3.698387 3.805325 5.595536 2.958523 5.056298 16 C 1.734964 4.217063 7.166451 2.939982 4.275580 17 C 1.718592 6.330211 9.533032 4.989463 5.950118 18 C 2.540229 6.337081 8.792240 4.087017 5.351449 19 C 8.188028 11.552836 12.274392 7.982235 9.146096 20 C 3.985085 7.619667 9.494323 4.760996 6.050212 21 C 4.700175 8.699636 10.843906 6.077267 7.035214 22 C 6.072747 9.922702 11.642656 6.961935 7.937296 23 C 6.758697 10.191700 11.229811 6.765845 7.979704 24 C 6.291635 9.292768 9.933281 5.614430 7.126024 25 C 4.977400 7.977484 8.994094 4.480358 6.111976 26 C 5.272507 2.370360 3.620481 2.359771 3.015000 27 C 6.427278 3.618835 2.345969 2.653306 3.658092 28 C 7.589749 4.070819 1.345819 4.036195 4.670661 29 C 7.834297 3.614143 2.349607 4.947249 5.142530 30 C 6.921650 2.343918 3.605512 4.796239 4.704769 31 C 5.608286 1.357258 4.059555 3.682649 3.676429 32 H 8.034982 6.918916 6.829382 4.790684 3.126245 33 H 6.814276 3.423941 5.054593 4.302670 2.133599 34 H 4.124323 4.773495 5.744499 0.976916 3.230545 35 H 2.846438 2.277196 6.219661 3.354741 4.118790 36 H 2.454006 7.243085 10.611571 6.052375 6.878317 37 H 4.423930 8.705096 11.367153 6.577070 7.286643 38 H 6.769689 10.780657 12.688328 7.981417 8.782770 39 H 7.115334 9.735539 9.776749 5.801480 7.451377 40 H 4.919009 7.365029 7.989443 3.635217 5.619701 41 H 6.570231 4.507461 2.584973 2.259646 3.776472 42 H 8.865949 4.503254 2.590041 5.990109 6.109921 43 H 7.357145 2.554438 4.505876 5.762696 5.431489 44 H 4.185150 2.295239 6.140514 3.358887 2.074061 45 H 3.535615 3.823144 6.767164 2.724135 2.043197 46 H 4.195023 4.643155 5.469553 2.620238 5.177942 47 H 3.434879 4.389689 6.570527 3.938312 5.960683 48 H 4.593026 3.474042 4.882170 3.364401 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426931 0.000000 9 N 9.144522 11.228513 7.628648 0.000000 10 C 1.317482 1.358406 5.731767 9.911932 0.000000 11 C 2.200812 1.319075 5.662720 11.307425 2.087384 12 C 2.438696 3.602768 3.364965 10.019698 3.476148 13 C 3.302527 4.417280 2.968435 10.002860 4.296658 14 C 4.614011 5.899770 2.476772 10.046217 5.732267 15 C 5.742558 6.936214 3.180535 10.374229 6.786782 16 C 4.724150 6.439222 1.300447 8.885830 5.993812 17 C 6.059978 8.063317 2.302774 7.749629 7.372331 18 C 5.255858 7.376206 1.381629 6.857402 6.558256 19 C 8.219241 10.361565 6.488547 1.157307 9.072163 20 C 5.629148 7.863274 2.467351 5.383864 6.848492 21 C 6.532328 8.778762 3.729628 4.825811 7.706474 22 C 7.247127 9.492269 4.874527 3.504984 8.312784 23 C 7.167486 9.375361 5.086740 2.591423 8.141088 24 C 6.351823 8.520984 4.254073 3.506079 7.329278 25 C 5.530187 7.726113 2.875810 4.827494 6.642025 26 C 4.028877 4.377162 4.428326 11.341599 4.662737 27 C 4.402950 4.488231 5.190649 11.520689 4.788663 28 C 5.485116 5.063762 6.536612 12.836567 5.635130 29 C 6.175020 5.519181 7.206666 13.918819 6.306748 30 C 5.915138 5.425251 6.682978 13.780659 6.211372 31 C 4.909168 4.872591 5.357295 12.556620 5.437308 32 H 2.098146 2.150840 6.352813 9.612518 1.081002 33 H 3.229708 2.145554 6.158299 12.254467 3.146472 34 H 3.240288 5.024781 1.926591 8.153870 4.379512 35 H 5.091813 6.134262 3.316792 10.937734 6.148442 36 H 6.934149 8.957838 3.345121 7.701201 8.231044 37 H 6.902323 9.100766 4.065609 5.629547 8.100346 38 H 8.074655 10.298560 5.830892 3.486540 9.107563 39 H 6.608428 8.666962 4.894242 3.488627 7.466172 40 H 5.124950 7.217446 2.531489 5.640639 6.215246 41 H 4.196908 4.556781 4.942401 10.723181 4.594477 42 H 7.120790 6.243614 8.279353 14.921382 7.130488 43 H 6.708256 6.092750 7.438248 14.686550 6.977181 44 H 3.264806 3.956932 4.075640 10.947783 4.120872 45 H 2.523660 4.182059 2.755773 9.192122 3.748617 46 H 5.638686 6.963340 3.005669 9.656891 6.667040 47 H 6.640036 7.924743 3.473650 10.551835 7.746007 48 H 6.091834 6.952070 4.187247 11.338784 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461467 2.976651 2.526551 1.506891 2.481697 17 C 7.237836 4.808634 4.825709 3.916772 4.665459 18 C 6.683510 4.390950 4.276058 3.673053 4.351100 19 C 10.353772 8.949640 8.925083 8.920534 9.277456 20 C 7.387539 5.362548 5.286353 4.937425 5.489197 21 C 8.365398 6.396213 6.523611 6.143409 6.775220 22 C 9.237262 7.470448 7.588001 7.340628 7.892499 23 C 9.237446 7.659369 7.622364 7.539140 7.942415 24 C 8.361365 6.822366 6.597995 6.600064 6.885393 25 C 7.393851 5.630889 5.346534 5.240359 5.574690 26 C 3.312236 2.515427 1.525467 2.537261 2.998427 27 C 3.733267 3.583269 2.536151 3.621078 3.663090 28 C 4.392406 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093225 30 C 4.363303 4.385911 3.844229 4.417130 4.635797 31 C 3.673408 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222109 6.635889 7.636988 33 H 1.080384 2.861605 3.594204 4.875568 5.920579 34 H 4.389718 2.661073 1.930695 2.485966 3.081558 35 H 4.913533 2.739263 2.163947 1.091797 2.153539 36 H 8.161047 5.769751 5.885206 4.952577 5.662040 37 H 8.607009 6.548229 6.812044 6.305744 7.047743 38 H 10.069890 8.328731 8.547225 8.269711 8.869810 39 H 8.610258 7.278846 6.939957 7.076446 7.228418 40 H 6.852098 5.148897 4.634673 4.618811 4.803967 41 H 4.024901 3.829149 2.732845 3.865114 3.816759 42 H 5.526596 6.122712 5.430972 6.168526 6.056244 43 H 5.006307 5.062278 4.689683 5.088592 5.346707 44 H 2.723268 1.089737 2.184721 2.814954 4.226701 45 H 3.298486 1.089316 2.176825 2.736658 4.182307 46 H 6.074405 4.221435 2.782926 2.168994 1.091234 47 H 6.848080 4.711419 3.512071 2.171571 1.091891 48 H 5.883474 4.244815 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763084 10.292234 6.769295 27 C 4.877805 7.244399 6.563977 10.535788 7.381048 28 C 6.127381 8.531599 7.912613 11.871851 8.758438 29 C 6.575979 8.989108 8.555118 12.914867 9.551436 30 C 5.869776 8.217961 7.963216 12.726329 9.094278 31 C 4.530914 6.860415 6.611952 11.482046 7.765373 32 H 6.779014 7.973436 7.071323 8.866938 7.150494 33 H 5.740636 7.649362 7.230130 11.270881 8.083601 34 H 2.445986 4.195748 3.181162 7.097613 3.785460 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021959 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781190 6.924266 42 H 7.639223 10.054427 9.630718 13.933064 10.621333 43 H 6.510206 8.773483 8.659130 13.614185 9.865131 44 H 3.389479 5.162146 5.012130 9.861799 6.124737 45 H 2.567882 3.954260 3.546388 8.108502 4.479396 46 H 2.769446 4.792782 4.198939 8.597081 5.102491 47 H 2.685319 4.465107 4.391720 9.445847 5.586998 48 H 3.436883 5.698991 5.407392 10.257720 6.537343 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029011 7.928258 6.721060 27 C 8.705566 9.613123 9.370695 8.156615 7.073582 28 C 10.085683 10.994663 10.729913 9.494978 8.434871 29 C 10.841099 11.849039 11.710620 10.531131 9.390512 30 C 10.317588 11.424339 11.447890 10.363316 9.135146 31 C 8.963808 10.093230 10.176063 9.142611 7.883896 32 H 7.917778 8.355862 8.079526 7.322064 6.826694 33 H 9.088050 10.045300 10.103817 9.211405 8.163292 34 H 5.109472 5.999511 5.842552 4.729557 3.542726 35 H 6.797257 8.065739 8.394293 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061022 8.686970 7.420011 6.437869 42 H 11.917883 12.915122 12.748392 11.548516 10.429298 43 H 11.041049 12.199889 12.307097 11.269276 10.008631 44 H 7.079168 8.231559 8.542476 7.773661 6.544809 45 H 5.410669 6.504528 6.799873 6.087489 4.905367 46 H 6.455639 7.444967 7.325077 6.171726 4.940324 47 H 6.781537 7.939882 8.095319 7.133436 5.819762 48 H 7.837394 8.942281 8.944828 7.837696 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632437 5.621128 6.441401 7.202600 7.212390 33 H 3.159443 3.675159 4.079855 4.074804 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308965 8.319973 9.601901 10.029282 9.214238 37 H 8.332949 9.145109 10.510873 11.152288 10.504655 38 H 10.048690 10.634210 12.017463 12.841776 12.370604 39 H 8.152576 8.197107 9.483131 10.611951 10.585443 40 H 5.907091 6.143068 7.482415 8.487841 8.324919 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708102 6.128456 5.422337 46 H 3.319671 3.649362 4.728937 5.435003 5.218833 47 H 4.008404 4.724709 5.634922 5.958561 5.406877 48 H 2.672289 3.194738 3.928176 4.238163 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475111 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010017 4.969388 0.000000 35 H 2.826931 7.126642 4.785349 3.487393 0.000000 36 H 7.859430 8.783227 8.577366 5.236173 5.210871 37 H 9.129115 8.378844 9.263288 5.637384 6.806621 38 H 11.024141 9.108319 10.881039 7.021770 8.932119 39 H 9.440371 7.369158 9.486236 5.014724 8.081934 40 H 7.132101 6.466840 7.583369 2.759707 5.632363 41 H 3.363346 5.283839 4.234983 3.181686 4.520640 42 H 3.383818 7.982203 4.839185 6.933179 6.051495 43 H 2.132396 7.998767 4.107302 6.554534 4.561650 44 H 2.797584 5.158135 2.682897 3.643475 2.564168 45 H 4.097906 4.599056 3.786455 2.557934 3.027844 46 H 4.243005 7.410253 6.252589 2.657557 3.060027 47 H 4.430189 8.593119 6.840829 3.887171 2.515056 48 H 3.071194 7.888894 5.748355 3.758141 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818541 10.104447 7.357842 5.461402 42 H 11.090583 12.234568 13.913028 11.588403 9.506412 43 H 9.720789 11.144222 13.114243 11.544315 9.240878 44 H 6.057829 7.089705 9.035816 8.288285 6.108072 45 H 4.862752 5.513407 7.320683 6.657451 4.598167 46 H 5.800477 6.886166 8.469150 6.398796 4.061249 47 H 5.352196 6.962521 8.868293 7.552971 5.162356 48 H 6.692194 8.111072 9.929700 8.105354 5.719459 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571641 7.186170 6.067956 1.770419 0.000000 46 H 3.490854 6.388976 6.052356 4.763448 4.409810 47 H 4.893710 6.871957 5.985334 4.911930 4.828102 48 H 3.557465 5.133455 4.547521 4.419066 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713886032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000547 0.000000085 2 9 0.000000282 0.000000940 0.000000550 3 9 -0.000000166 0.000000521 0.000000033 4 8 -0.000000062 0.000000066 -0.000000055 5 7 0.000000499 -0.000000082 0.000000455 6 7 0.000000538 -0.000000427 0.000000281 7 7 0.000000794 -0.000000279 0.000000561 8 7 -0.000000240 -0.000000053 0.000000068 9 7 -0.000000522 -0.000001773 -0.000000952 10 6 0.000000668 -0.000000638 0.000000443 11 6 0.000000660 -0.000000093 0.000000511 12 6 0.000000349 0.000000139 0.000000337 13 6 0.000000105 0.000000383 0.000000146 14 6 -0.000000102 0.000000560 0.000000036 15 6 -0.000000371 0.000000686 -0.000000140 16 6 -0.000000047 0.000000299 0.000000012 17 6 -0.000000031 -0.000000047 -0.000000065 18 6 -0.000000065 -0.000000099 -0.000000324 19 6 -0.000000253 -0.000001648 -0.000000648 20 6 -0.000000290 -0.000000503 -0.000000414 21 6 -0.000000139 -0.000000656 -0.000000392 22 6 -0.000000345 -0.000001038 -0.000000429 23 6 -0.000000455 -0.000001128 -0.000000698 24 6 -0.000000419 -0.000000926 -0.000000804 25 6 -0.000000443 -0.000000684 -0.000000476 26 6 0.000000026 0.000000509 0.000000233 27 6 -0.000000043 0.000000418 0.000000071 28 6 -0.000000032 0.000000633 0.000000124 29 6 0.000000091 0.000000919 0.000000352 30 6 0.000000231 0.000001033 0.000000447 31 6 0.000000241 0.000000805 0.000000360 32 1 0.000000719 -0.000000857 0.000000338 33 1 0.000000718 0.000000239 0.000000664 34 1 -0.000000147 -0.000000134 -0.000000136 35 1 -0.000000034 0.000000704 0.000000197 36 1 -0.000000127 0.000000020 -0.000000080 37 1 -0.000000082 -0.000000612 -0.000000205 38 1 -0.000000190 -0.000001211 -0.000000477 39 1 -0.000000493 -0.000001094 -0.000000752 40 1 -0.000000395 -0.000000486 -0.000000463 41 1 -0.000000153 0.000000183 -0.000000068 42 1 0.000000096 0.000001070 0.000000398 43 1 0.000000312 0.000001258 0.000000626 44 1 0.000000489 0.000000371 0.000000528 45 1 0.000000365 -0.000000020 0.000000285 46 1 -0.000000509 0.000000472 -0.000000282 47 1 -0.000000515 0.000000844 -0.000000196 48 1 -0.000000392 0.000000867 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000062 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 120 DE= 3.14D-11 DEPred=-5.18D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00291 0.00372 0.00462 0.00665 Eigenvalues --- 0.00866 0.01020 0.01140 0.01587 0.01654 Eigenvalues --- 0.01824 0.01964 0.02067 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02333 0.02374 0.02469 Eigenvalues --- 0.02516 0.02778 0.03102 0.03312 0.04375 Eigenvalues --- 0.04722 0.05087 0.05182 0.05427 0.05533 Eigenvalues --- 0.05613 0.05979 0.06692 0.06776 0.06868 Eigenvalues --- 0.07360 0.08493 0.08607 0.09558 0.12481 Eigenvalues --- 0.15280 0.15421 0.15745 0.15805 0.15972 Eigenvalues --- 0.15979 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16050 0.16220 0.17276 0.17876 Eigenvalues --- 0.18995 0.19444 0.21374 0.22019 0.22067 Eigenvalues --- 0.22780 0.22953 0.23148 0.23252 0.23723 Eigenvalues --- 0.24039 0.24140 0.24524 0.24836 0.24997 Eigenvalues --- 0.25070 0.25265 0.25787 0.26162 0.26909 Eigenvalues --- 0.27968 0.29192 0.29561 0.30235 0.30701 Eigenvalues --- 0.32539 0.33262 0.34180 0.34561 0.34651 Eigenvalues --- 0.34722 0.34853 0.34959 0.35118 0.35493 Eigenvalues --- 0.35536 0.35577 0.35597 0.35604 0.35676 Eigenvalues --- 0.35848 0.35970 0.36043 0.36376 0.36579 Eigenvalues --- 0.38578 0.40608 0.40953 0.42714 0.43004 Eigenvalues --- 0.43403 0.43702 0.45882 0.46074 0.46432 Eigenvalues --- 0.47164 0.47264 0.47522 0.47603 0.48076 Eigenvalues --- 0.48501 0.48707 0.49908 0.51431 0.52260 Eigenvalues --- 0.52628 0.52987 0.54039 0.55635 0.59828 Eigenvalues --- 0.64135 0.67078 1.30531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.30839861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43918696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11353 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26335 0.00000 0.00000 -0.00000 -0.00000 1.26335 D6 -0.84484 -0.00000 0.00000 -0.00000 -0.00000 -0.84484 D7 -2.94323 0.00000 0.00000 -0.00000 -0.00000 -2.94323 D8 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56402 0.00000 0.00000 0.00000 0.00000 -1.56402 D15 2.57672 0.00000 0.00000 0.00000 0.00000 2.57672 D16 0.53668 -0.00000 0.00000 0.00000 0.00000 0.53668 D17 1.54650 0.00000 0.00000 -0.00000 -0.00000 1.54649 D18 -0.59595 -0.00000 0.00000 -0.00000 -0.00000 -0.59596 D19 -2.63599 -0.00000 0.00000 -0.00000 -0.00000 -2.63599 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 0.92207 -0.00000 0.00000 -0.00000 -0.00000 0.92207 D31 3.03773 -0.00000 0.00000 -0.00000 -0.00000 3.03773 D32 -1.12699 -0.00000 0.00000 -0.00000 -0.00000 -1.12699 D33 3.04867 -0.00000 0.00000 -0.00000 -0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 -0.00000 -0.00000 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D36 -1.14409 0.00000 0.00000 -0.00000 -0.00000 -1.14409 D37 0.97157 0.00000 0.00000 -0.00000 -0.00000 0.97157 D38 3.09004 -0.00000 0.00000 -0.00000 -0.00000 3.09004 D39 -1.05287 0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 0.00000 0.00000 0.00000 0.00000 3.12001 D43 -1.03331 -0.00000 0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 -0.00000 -0.00000 1.00999 D46 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D47 -1.07799 0.00000 0.00000 -0.00000 -0.00000 -1.07799 D48 -0.01100 0.00000 0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 0.00000 0.00000 -1.05871 D52 -2.10732 0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00277 0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 0.00000 0.00000 0.00000 0.00000 3.09709 D56 -1.09513 0.00000 0.00000 0.00000 0.00000 -1.09513 D57 -1.14127 -0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95305 -0.00000 0.00000 0.00000 0.00000 0.95305 D59 3.04402 -0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07934 0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 0.00000 0.00000 0.00000 0.00000 0.98145 D63 2.38555 0.00000 0.00000 0.00001 0.00001 2.38557 D64 -0.78714 0.00000 0.00000 0.00001 0.00001 -0.78713 D65 -1.74501 0.00000 0.00000 0.00001 0.00001 -1.74499 D66 1.36549 0.00000 0.00000 0.00001 0.00001 1.36550 D67 0.32482 0.00000 0.00000 0.00001 0.00001 0.32483 D68 -2.84787 -0.00000 0.00000 0.00001 0.00001 -2.84786 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D71 3.10664 -0.00000 0.00000 0.00000 0.00000 3.10664 D72 -0.02166 0.00000 0.00000 0.00000 0.00000 -0.02166 D73 2.84504 0.00000 0.00000 0.00002 0.00002 2.84506 D74 -0.29850 0.00000 0.00000 0.00002 0.00002 -0.29848 D75 -0.31050 0.00000 0.00000 0.00002 0.00002 -0.31048 D76 2.82914 0.00000 0.00000 0.00002 0.00002 2.82916 D77 3.12912 -0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01054 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D84 3.14134 0.00000 0.00000 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-0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.425440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977379 7.926560 6.672185 2 9 0 -1.993565 10.817267 2.821847 3 9 0 2.363512 9.382157 -0.058481 4 8 0 1.085025 8.419777 4.465489 5 7 0 1.126415 11.195071 5.090714 6 7 0 2.138403 10.916504 5.943538 7 7 0 2.709343 12.614110 4.570780 8 7 0 -0.491442 7.381738 6.489791 9 7 0 3.767698 4.254682 11.992293 10 6 0 3.059592 11.790663 5.592800 11 6 0 1.488281 12.206422 4.283108 12 6 0 -0.102272 10.427903 5.114150 13 6 0 -0.055353 9.191505 4.177612 14 6 0 -1.350366 8.337808 4.372580 15 6 0 -1.366123 7.115858 3.443469 16 6 0 -1.476989 7.878974 5.802320 17 6 0 -2.193320 7.229860 8.033588 18 6 0 -0.873920 7.013857 7.765436 19 6 0 2.984741 4.723103 11.280308 20 6 0 0.121509 6.431387 8.682721 21 6 0 -0.114439 6.372568 10.060447 22 6 0 0.817917 5.811116 10.914692 23 6 0 2.013826 5.303046 10.398448 24 6 0 2.264788 5.363796 9.025186 25 6 0 1.323268 5.924418 8.178967 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176723 9.297952 1.963402 28 6 0 1.279837 9.738277 0.655701 29 6 0 0.315420 10.527907 0.056546 30 6 0 -0.796428 10.886776 0.807899 31 6 0 -0.896777 10.445729 2.113917 32 1 0 4.015602 11.841411 6.094832 33 1 0 0.838762 12.610027 3.519918 34 1 0 0.919196 7.979466 5.321638 35 1 0 -2.207799 8.972066 4.139029 36 1 0 -2.743541 7.004370 8.934270 37 1 0 -1.027692 6.783422 10.475223 38 1 0 0.628439 5.771549 11.980920 39 1 0 3.192485 4.970029 8.626594 40 1 0 1.512561 5.966396 7.113645 41 1 0 1.953100 8.681968 2.395777 42 1 0 0.435078 10.851229 -0.970228 43 1 0 -1.586102 11.502939 0.395125 44 1 0 -0.929081 11.081866 4.838023 45 1 0 -0.242554 10.104479 6.144843 46 1 0 -0.482489 6.499396 3.616558 47 1 0 -2.255761 6.510082 3.627331 48 1 0 -1.374979 7.425232 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914182 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649290 4.234056 4.798646 0.000000 5 N 5.479538 3.876180 5.597435 2.845150 0.000000 6 N 5.970085 5.179572 6.199123 3.086727 1.352416 7 N 7.663409 5.329611 5.656427 4.499103 2.188530 8 N 2.551466 5.245288 7.418376 2.767774 4.372229 9 N 9.342499 12.663204 13.171328 9.010967 10.137907 10 C 7.248543 5.844663 6.182427 4.066032 2.084225 11 C 6.630764 4.023467 5.252799 3.812422 1.343877 12 C 4.117090 2.997207 5.824929 2.421365 1.448713 13 C 4.044901 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994360 5.875190 2.438540 3.848910 15 C 3.698377 3.805329 5.595529 2.958522 5.056297 16 C 1.734964 4.217065 7.166450 2.939983 4.275581 17 C 1.718592 6.330216 9.533031 4.989467 5.950130 18 C 2.540229 6.337082 8.792241 4.087020 5.351452 19 C 8.188029 11.552833 12.274399 7.982236 9.146083 20 C 3.985085 7.619667 9.494326 4.760998 6.050209 21 C 4.700174 8.699643 10.843919 6.077281 7.035233 22 C 6.072746 9.922708 11.642669 6.961946 7.937309 23 C 6.758697 10.191697 11.229817 6.765847 7.979693 24 C 6.291637 9.292757 9.933277 5.614420 7.125990 25 C 4.977402 7.977474 8.994088 4.480346 6.111942 26 C 5.272510 2.370360 3.620481 2.359772 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658097 28 C 7.589748 4.070819 1.345819 4.036195 4.670667 29 C 7.834297 3.614143 2.349607 4.947249 5.142535 30 C 6.921653 2.343918 3.605512 4.796239 4.704771 31 C 5.608290 1.357258 4.059555 3.682649 3.676430 32 H 8.034997 6.918915 6.829391 4.790681 3.126245 33 H 6.814292 3.423941 5.054597 4.302667 2.133599 34 H 4.124327 4.773494 5.744500 0.976916 3.230539 35 H 2.846439 2.277198 6.219658 3.354741 4.118790 36 H 2.454005 7.243091 10.611571 6.052380 6.878333 37 H 4.423928 8.705112 11.367172 6.577091 7.286683 38 H 6.769687 10.780667 12.688347 7.981434 8.782796 39 H 7.115336 9.735522 9.776738 5.801461 7.451325 40 H 4.919013 7.365012 7.989426 3.635189 5.619644 41 H 6.570231 4.507461 2.584973 2.259647 3.776477 42 H 8.865948 4.503254 2.590041 5.990109 6.109926 43 H 7.357148 2.554438 4.505876 5.762696 5.431490 44 H 4.185168 2.295235 6.140515 3.358887 2.074061 45 H 3.535631 3.823141 6.767168 2.724136 2.043197 46 H 4.195012 4.643158 5.469548 2.620238 5.177941 47 H 3.434863 4.389692 6.570519 3.938312 5.960682 48 H 4.593018 3.474047 4.882161 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439488 6.426924 0.000000 9 N 9.144502 11.228491 7.628649 0.000000 10 C 1.317482 1.358406 5.731759 9.911908 0.000000 11 C 2.200812 1.319075 5.662714 11.307407 2.087384 12 C 2.438696 3.602768 3.364961 10.019689 3.476148 13 C 3.302526 4.417278 2.968435 10.002859 4.296657 14 C 4.614010 5.899769 2.476773 10.046219 5.732266 15 C 5.742556 6.936211 3.180539 10.374238 6.786779 16 C 4.724150 6.439222 1.300447 8.885831 5.993811 17 C 6.059991 8.063331 2.302773 7.749630 7.372344 18 C 5.255860 7.376208 1.381629 6.857403 6.558258 19 C 8.219223 10.361545 6.488548 1.157307 9.072142 20 C 5.629144 7.863269 2.467351 5.383865 6.848487 21 C 6.532350 8.778784 3.729630 4.825811 7.706497 22 C 7.247141 9.492284 4.874529 3.504984 8.312799 23 C 7.167472 9.375346 5.086741 2.591423 8.141071 24 C 6.351780 8.520940 4.254072 3.506079 7.329230 25 C 5.530146 7.726073 2.875808 4.827495 6.641980 26 C 4.028879 4.377163 4.428326 11.341599 4.662737 27 C 4.402955 4.488234 5.190649 11.520693 4.788667 28 C 5.485123 5.063768 6.536613 12.836572 5.635137 29 C 6.175026 5.519186 7.206666 13.918822 6.306753 30 C 5.915141 5.425254 6.682978 13.780659 6.211375 31 C 4.909169 4.872592 5.357295 12.556619 5.437309 32 H 2.098146 2.150840 6.352805 9.612490 1.081002 33 H 3.229709 2.145554 6.158295 12.254452 3.146472 34 H 3.240281 5.024773 1.926592 8.153871 4.379503 35 H 5.091813 6.134262 3.316791 10.937734 6.148442 36 H 6.934166 8.957856 3.345121 7.701202 8.231062 37 H 6.902368 9.100813 4.065613 5.629546 8.100395 38 H 8.074685 10.298591 5.830895 3.486540 9.107596 39 H 6.608362 8.666893 4.894240 3.488627 7.466097 40 H 5.124881 7.217379 2.531485 5.640639 6.215172 41 H 4.196915 4.556784 4.942402 10.723187 4.594482 42 H 7.120796 6.243621 8.279354 14.921385 7.130494 43 H 6.708258 6.092753 7.438248 14.686548 6.977183 44 H 3.264807 3.956933 4.075637 10.947774 4.120873 45 H 2.523661 4.182059 2.755767 9.192111 3.748618 46 H 5.638684 6.963337 3.005673 9.656902 6.667036 47 H 6.640034 7.924741 3.473656 10.551847 7.746005 48 H 6.091832 6.952068 4.187251 11.338793 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976653 2.526552 1.506891 2.481696 17 C 7.237849 4.808646 4.825714 3.916772 4.665452 18 C 6.683513 4.390953 4.276061 3.673054 4.351099 19 C 10.353757 8.949631 8.925082 8.920536 9.277464 20 C 7.387536 5.362547 5.286354 4.937426 5.489199 21 C 8.365418 6.396229 6.523623 6.143412 6.775218 22 C 9.237275 7.470459 7.588010 7.340631 7.892500 23 C 9.237434 7.659362 7.622363 7.539141 7.942422 24 C 8.361328 6.822343 6.597984 6.600063 6.885405 25 C 7.393816 5.630865 5.346522 5.240358 5.574701 26 C 3.312236 2.515428 1.525467 2.537261 2.998425 27 C 3.733269 3.583271 2.536151 3.621075 3.663085 28 C 4.392410 4.718430 3.805988 4.763871 4.652938 29 C 4.696471 5.075808 4.348174 5.118547 5.093222 30 C 4.363305 4.385911 3.844229 4.417129 4.635797 31 C 3.673408 3.103700 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222107 6.635887 7.636985 33 H 1.080384 2.861606 3.594203 4.875568 5.920579 34 H 4.389711 2.661070 1.930695 2.485967 3.081561 35 H 4.913534 2.739263 2.163947 1.091797 2.153540 36 H 8.161065 5.769765 5.885212 4.952576 5.662031 37 H 8.607051 6.548262 6.812064 6.305750 7.047737 38 H 10.069917 8.328751 8.547239 8.269715 8.869808 39 H 8.610201 7.278810 6.939939 7.076444 7.228434 40 H 6.852040 5.148855 4.634650 4.618808 4.803985 41 H 4.024904 3.829151 2.732846 3.865111 3.816753 42 H 5.526601 6.122713 5.430973 6.168525 6.056241 43 H 5.006309 5.062278 4.689683 5.088592 5.346707 44 H 2.723269 1.089737 2.184721 2.814955 4.226702 45 H 3.298486 1.089316 2.176824 2.736656 4.182306 46 H 6.074402 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171572 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605857 5.700101 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717780 3.027351 2.501027 3.716681 1.399021 22 C 5.973189 4.402402 3.771831 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792443 24 C 5.542011 4.933578 3.763132 2.452426 2.418817 25 C 4.160550 3.753892 2.487071 3.717791 1.398217 26 C 3.869709 6.254550 5.763086 10.292234 6.769296 27 C 4.877804 7.244401 6.563979 10.535792 7.381051 28 C 6.127380 8.531599 7.912615 11.871855 8.758441 29 C 6.575979 8.989109 8.555119 12.914870 9.551438 30 C 5.869777 8.217963 7.963218 12.726330 9.094279 31 C 4.530915 6.860418 6.611954 11.482045 7.765374 32 H 6.779014 7.973450 7.071324 8.866914 7.150488 33 H 5.740638 7.649375 7.230133 11.270868 8.083599 34 H 2.445988 4.195752 3.181166 7.097614 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597067 2.932593 37 H 4.820593 2.742184 2.723910 4.581779 2.158160 38 H 6.859239 5.066599 4.644428 2.672500 3.401540 39 H 6.184050 5.870723 4.631898 2.673262 3.401413 40 H 3.783509 4.021964 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781196 6.924269 42 H 7.639222 10.054427 9.630719 13.933067 10.621335 43 H 6.510207 8.773485 8.659131 13.614184 9.865132 44 H 3.389482 5.162160 5.012135 9.861791 6.124737 45 H 2.567883 3.954274 3.546392 8.108493 4.479394 46 H 2.769444 4.792773 4.198938 8.597091 5.102494 47 H 2.685318 4.465096 4.391719 9.445858 5.587001 48 H 3.436883 5.698985 5.407391 10.257728 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033794 9.073307 9.029011 7.928249 6.721050 27 C 8.705579 9.613135 9.370699 8.156608 7.073574 28 C 10.085695 10.994674 10.729917 9.494972 8.434864 29 C 10.841109 11.849049 11.710622 10.531125 9.390505 30 C 10.317598 11.424347 11.447890 10.363309 9.135138 31 C 8.963817 10.093238 10.176062 9.142602 7.883887 32 H 7.917802 8.355879 8.079507 7.322010 6.826645 33 H 9.088069 10.045313 10.103807 9.211373 8.163262 34 H 5.109484 5.999521 5.842554 4.729547 3.542714 35 H 6.797259 8.065741 8.394293 7.543088 6.170712 36 H 2.929100 4.246164 5.260310 5.270968 4.275010 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267721 9.061035 8.686975 7.420005 6.437861 42 H 11.917893 12.915133 12.748395 11.548510 10.429292 43 H 11.041058 12.199896 12.307097 11.269268 10.008623 44 H 7.079184 8.231569 8.542470 7.773639 6.544788 45 H 5.410686 6.504539 6.799865 6.087464 4.905341 46 H 6.455637 7.444968 7.325085 6.171740 4.940338 47 H 6.781531 7.939880 8.095328 7.133455 5.819781 48 H 7.837394 8.942283 8.944835 7.837706 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632438 5.621132 6.441407 7.202606 7.212393 33 H 3.159443 3.675160 4.079858 4.074808 3.605341 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761891 4.036649 4.988412 5.045190 4.093227 36 H 7.308969 8.319975 9.601902 10.029284 9.214240 37 H 8.332968 9.145129 10.510892 11.152306 10.504672 38 H 10.048704 10.634227 12.017480 12.841791 12.370617 39 H 8.152561 8.197093 9.483119 10.611938 10.585429 40 H 5.907071 6.143049 7.482398 8.487825 8.324902 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984997 4.916946 4.971737 4.037022 45 H 3.460847 4.488795 5.708104 6.128457 5.422336 46 H 3.319671 3.649359 4.728934 5.435002 5.218834 47 H 4.008402 4.724703 5.634916 5.958556 5.406876 48 H 2.672288 3.194731 3.928169 4.238159 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475112 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010008 4.969383 0.000000 35 H 2.826931 7.126641 4.785351 3.487394 0.000000 36 H 7.859434 8.783245 8.577383 5.236178 5.210872 37 H 9.129132 8.378895 9.263327 5.637404 6.806626 38 H 11.024154 9.108355 10.881064 7.021785 8.932122 39 H 9.440355 7.369073 9.486185 5.014707 8.081931 40 H 7.132083 6.466761 7.583318 2.759678 5.632359 41 H 3.363346 5.283843 4.234984 3.181687 4.520638 42 H 3.383818 7.982210 4.839189 6.933180 6.051493 43 H 2.132395 7.998769 4.107303 6.554534 4.561649 44 H 2.797582 5.158136 2.682898 3.643473 2.564170 45 H 4.097904 4.599057 3.786455 2.557931 3.027843 46 H 4.243006 7.410249 6.252588 2.657560 3.060027 47 H 4.430189 8.593116 6.840829 3.887174 2.515056 48 H 3.071195 7.888891 5.748355 3.758143 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708733 2.456375 0.000000 39 H 6.282484 4.951335 4.297472 0.000000 40 H 4.744098 4.291925 4.950758 2.470608 0.000000 41 H 8.223421 8.818562 10.104465 7.357828 5.461381 42 H 11.090583 12.234586 13.913043 11.588391 9.506396 43 H 9.720792 11.144238 13.114254 11.544301 9.240862 44 H 6.057845 7.089737 9.035835 8.288252 6.108036 45 H 4.862768 5.513442 7.320704 6.657413 4.598123 46 H 5.800466 6.886159 8.469148 6.398817 4.061272 47 H 5.352182 6.962506 8.868286 7.552998 5.162387 48 H 6.692186 8.111068 9.929700 8.105368 5.719473 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510911 0.000000 45 H 4.571644 7.186172 6.067954 1.770419 0.000000 46 H 3.490848 6.388974 6.052358 4.763449 4.409809 47 H 4.893703 6.871953 5.985334 4.911931 4.828102 48 H 3.557457 5.133451 4.547523 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713143394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000012 -0.000008 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2402 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2601 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 0.000000431 0.000000128 2 9 0.000000319 0.000000913 0.000000513 3 9 -0.000000168 0.000000550 0.000000068 4 8 -0.000000125 0.000000134 -0.000000049 5 7 0.000000625 -0.000000076 0.000000370 6 7 0.000000450 -0.000000587 0.000000246 7 7 0.000000716 -0.000000505 0.000000426 8 7 -0.000000000 0.000000011 -0.000000405 9 7 -0.000000435 -0.000001863 -0.000000871 10 6 0.000000599 -0.000000351 0.000000486 11 6 0.000000803 0.000000115 0.000000608 12 6 0.000000372 0.000000237 0.000000387 13 6 0.000000083 0.000000153 0.000000081 14 6 -0.000000215 0.000000466 0.000000088 15 6 -0.000000319 0.000000708 -0.000000124 16 6 -0.000000291 0.000000381 -0.000000081 17 6 -0.000000329 0.000000089 -0.000000009 18 6 -0.000000301 -0.000000106 -0.000000145 19 6 -0.000000663 -0.000001358 -0.000001026 20 6 -0.000000187 -0.000000565 -0.000000152 21 6 -0.000000190 -0.000000642 -0.000000248 22 6 -0.000000137 -0.000001043 -0.000000539 23 6 -0.000000246 -0.000001257 -0.000000589 24 6 -0.000000359 -0.000001104 -0.000000438 25 6 -0.000000349 -0.000000714 -0.000000562 26 6 0.000000088 0.000000545 0.000000192 27 6 -0.000000095 0.000000458 0.000000115 28 6 0.000000076 0.000000586 0.000000084 29 6 0.000000060 0.000000925 0.000000401 30 6 0.000000142 0.000001019 0.000000516 31 6 0.000000202 0.000000825 0.000000381 32 1 0.000000703 -0.000000872 0.000000371 33 1 0.000000710 0.000000181 0.000000701 34 1 -0.000000103 -0.000000140 -0.000000141 35 1 0.000000049 0.000000678 0.000000229 36 1 -0.000000080 0.000000037 -0.000000096 37 1 -0.000000030 -0.000000550 -0.000000263 38 1 -0.000000177 -0.000001142 -0.000000499 39 1 -0.000000591 -0.000001123 -0.000000781 40 1 -0.000000449 -0.000000515 -0.000000573 41 1 -0.000000124 0.000000185 -0.000000062 42 1 0.000000114 0.000001082 0.000000362 43 1 0.000000330 0.000001242 0.000000607 44 1 0.000000480 0.000000365 0.000000538 45 1 0.000000369 -0.000000020 0.000000331 46 1 -0.000000535 0.000000476 -0.000000306 47 1 -0.000000521 0.000000845 -0.000000190 48 1 -0.000000405 0.000000896 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000534 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 0.000000061 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 121 DE= -1.05D-11 DEPred=-1.43D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00284 0.00355 0.00400 0.00621 Eigenvalues --- 0.00866 0.01012 0.01156 0.01584 0.01652 Eigenvalues --- 0.01823 0.01965 0.02067 0.02118 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02265 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02365 0.02468 Eigenvalues --- 0.02515 0.02771 0.03105 0.03312 0.04378 Eigenvalues --- 0.04735 0.05067 0.05184 0.05450 0.05534 Eigenvalues --- 0.05612 0.05977 0.06732 0.06783 0.07228 Eigenvalues --- 0.07347 0.08496 0.08614 0.09562 0.12507 Eigenvalues --- 0.15270 0.15505 0.15747 0.15806 0.15972 Eigenvalues --- 0.15984 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16051 0.16218 0.17276 0.17883 Eigenvalues --- 0.19018 0.19446 0.21327 0.22024 0.22122 Eigenvalues --- 0.22779 0.22888 0.23174 0.23245 0.23723 Eigenvalues --- 0.24074 0.24139 0.24526 0.24838 0.24997 Eigenvalues --- 0.25070 0.25256 0.25787 0.26187 0.26925 Eigenvalues --- 0.28040 0.29187 0.29560 0.30241 0.30802 Eigenvalues --- 0.32552 0.33271 0.34180 0.34569 0.34656 Eigenvalues --- 0.34732 0.34885 0.34956 0.35123 0.35491 Eigenvalues --- 0.35536 0.35577 0.35597 0.35608 0.35677 Eigenvalues --- 0.35849 0.35979 0.36050 0.36379 0.36592 Eigenvalues --- 0.38614 0.40560 0.41161 0.42700 0.43142 Eigenvalues --- 0.43398 0.43739 0.45908 0.46071 0.46540 Eigenvalues --- 0.47204 0.47263 0.47537 0.47741 0.48168 Eigenvalues --- 0.48516 0.48705 0.49948 0.51483 0.52259 Eigenvalues --- 0.52656 0.52991 0.54037 0.55638 0.59873 Eigenvalues --- 0.64163 0.67070 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.70836544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42519080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11353 0.00000 0.00000 0.00001 0.00001 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 0.00000 0.00000 0.00002 0.00002 1.26337 D6 -0.84484 0.00000 0.00000 0.00001 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00000 0.00001 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 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0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.777396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926591 6.672195 2 9 0 -1.993576 10.817248 2.821834 3 9 0 2.363532 9.382177 -0.058467 4 8 0 1.085029 8.419793 4.465497 5 7 0 1.126395 11.195084 5.090716 6 7 0 2.138374 10.916534 5.943556 7 7 0 2.709322 12.614125 4.570784 8 7 0 -0.491441 7.381728 6.489786 9 7 0 3.767689 4.254639 11.992275 10 6 0 3.059562 11.790694 5.592820 11 6 0 1.488265 12.206427 4.283102 12 6 0 -0.102288 10.427909 5.114148 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366098 7.115845 3.443473 16 6 0 -1.476986 7.878974 5.802319 17 6 0 -2.193310 7.229890 8.033599 18 6 0 -0.873915 7.013865 7.765438 19 6 0 2.984736 4.723069 11.280294 20 6 0 0.121512 6.431386 8.682719 21 6 0 -0.114408 6.372618 10.060452 22 6 0 0.817945 5.811155 10.914694 23 6 0 2.013824 5.303024 10.398437 24 6 0 2.264757 5.363722 9.025169 25 6 0 1.323241 5.924356 8.178954 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176732 9.297963 1.963410 28 6 0 1.279849 9.738286 0.655708 29 6 0 0.315427 10.527906 0.056547 30 6 0 -0.796429 10.886766 0.807893 31 6 0 -0.896781 10.445720 2.113911 32 1 0 4.015565 11.841454 6.094864 33 1 0 0.838754 12.610018 3.519899 34 1 0 0.919197 7.979470 5.321640 35 1 0 -2.207799 8.972048 4.139017 36 1 0 -2.743526 7.004414 8.934286 37 1 0 -1.027635 6.783522 10.475234 38 1 0 0.628490 5.771629 11.980926 39 1 0 3.192430 4.969907 8.626568 40 1 0 1.512511 5.966296 7.113625 41 1 0 1.953113 8.681987 2.395790 42 1 0 0.435088 10.851228 -0.970228 43 1 0 -1.586106 11.502920 0.395113 44 1 0 -0.929100 11.081865 4.838016 45 1 0 -0.242571 10.104486 6.144841 46 1 0 -0.482461 6.499391 3.616572 47 1 0 -2.255733 6.510062 3.627329 48 1 0 -1.374947 7.425214 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479506 3.876184 5.597430 2.845145 0.000000 6 N 5.970048 5.179576 6.199131 3.086731 1.352415 7 N 7.663377 5.329619 5.656415 4.499093 2.188530 8 N 2.551466 5.245291 7.418375 2.767776 4.372239 9 N 9.342498 12.663214 13.171321 9.010969 10.137935 10 C 7.248507 5.844669 6.182432 4.066031 2.084225 11 C 6.630735 4.023474 5.252780 3.812410 1.343877 12 C 4.117060 2.997208 5.824927 2.421363 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994360 5.875191 2.438541 3.848911 15 C 3.698398 3.805332 5.595532 2.958520 5.056296 16 C 1.734963 4.217061 7.166450 2.939983 4.275577 17 C 1.718592 6.330207 9.533030 4.989461 5.950106 18 C 2.540229 6.337080 8.792238 4.087017 5.351446 19 C 8.188028 11.552841 12.274391 7.982237 9.146107 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699632 10.843900 6.077261 7.035200 22 C 6.072747 9.922701 11.642650 6.961929 7.937288 23 C 6.758696 10.191704 11.229811 6.765847 7.979712 24 C 6.291634 9.292777 9.933287 5.614440 7.126049 25 C 4.977399 7.977493 8.994100 4.480369 6.111999 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704773 31 C 5.608280 1.357258 4.059555 3.682649 3.676432 32 H 8.034959 6.918923 6.829402 4.790682 3.126245 33 H 6.814268 3.423947 5.054563 4.302650 2.133598 34 H 4.124319 4.773495 5.744497 0.976916 3.230546 35 H 2.846438 2.277197 6.219657 3.354741 4.118795 36 H 2.454006 7.243079 10.611570 6.052372 6.878302 37 H 4.423931 8.705086 11.367141 6.577057 7.286615 38 H 6.769690 10.780653 12.688318 7.981408 8.782754 39 H 7.115332 9.735552 9.776760 5.801496 7.451414 40 H 4.919007 7.365043 7.989455 3.635241 5.619740 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865945 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295239 6.140514 3.358886 2.074062 45 H 3.535596 3.823143 6.767166 2.724134 2.043196 46 H 4.195032 4.643163 5.469556 2.620237 5.177939 47 H 3.434898 4.389693 6.570521 3.938311 5.960682 48 H 4.593038 3.474052 4.882161 3.364394 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426930 0.000000 9 N 9.144534 11.228521 7.628647 0.000000 10 C 1.317482 1.358406 5.731766 9.911941 0.000000 11 C 2.200812 1.319075 5.662721 11.307434 2.087384 12 C 2.438695 3.602768 3.364972 10.019711 3.476148 13 C 3.302531 4.417275 2.968438 10.002864 4.296659 14 C 4.614012 5.899768 2.476770 10.046215 5.732267 15 C 5.742558 6.936207 3.180525 10.374212 6.786779 16 C 4.724144 6.439216 1.300447 8.885830 5.993806 17 C 6.059958 8.063304 2.302774 7.749629 7.372312 18 C 5.255850 7.376199 1.381629 6.857402 6.558247 19 C 8.219252 10.361570 6.488547 1.157307 9.072170 20 C 5.629147 7.863271 2.467351 5.383864 6.848488 21 C 6.532306 8.778742 3.729626 4.825811 7.706449 22 C 7.247112 9.492254 4.874526 3.504984 8.312765 23 C 7.167494 9.375365 5.086740 2.591423 8.141092 24 C 6.351852 8.521005 4.254074 3.506079 7.329304 25 C 5.530215 7.726133 2.875811 4.827494 6.642049 26 C 4.028886 4.377160 4.428327 11.341602 4.662743 27 C 4.402964 4.488226 5.190649 11.520691 4.788672 28 C 5.485132 5.063760 6.536612 12.836568 5.635143 29 C 6.175034 5.519183 7.206666 13.918822 6.306761 30 C 5.915149 5.425257 6.682979 13.780663 6.211383 31 C 4.909176 4.872595 5.357296 12.556625 5.437316 32 H 2.098146 2.150840 6.352812 9.612526 1.081002 33 H 3.229708 2.145554 6.158300 12.254476 3.146472 34 H 3.240295 5.024775 1.926592 8.153873 4.379512 35 H 5.091817 6.134267 3.316793 10.937736 6.148447 36 H 6.934125 8.957821 3.345121 7.701200 8.231020 37 H 6.902282 9.100731 4.065606 5.629547 8.100303 38 H 8.074629 10.298535 5.830891 3.486539 9.107532 39 H 6.608476 8.666997 4.894244 3.488627 7.466217 40 H 5.125000 7.217482 2.531491 5.640640 6.215290 41 H 4.196923 4.556771 4.942400 10.723182 4.594485 42 H 7.120805 6.243618 8.279353 14.921384 7.130502 43 H 6.708265 6.092759 7.438249 14.686554 6.977192 44 H 3.264804 3.956936 4.075648 10.947797 4.120872 45 H 2.523655 4.182059 2.755781 9.192136 3.748613 46 H 5.638685 6.963330 3.005654 9.656867 6.667035 47 H 6.640036 7.924738 3.473642 10.551818 7.746005 48 H 6.091834 6.952062 4.187238 11.338765 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544832 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506890 2.481697 17 C 7.237827 4.808626 4.825705 3.916773 4.665462 18 C 6.683507 4.390950 4.276058 3.673052 4.351095 19 C 10.353780 8.949651 8.925087 8.920532 9.277440 20 C 7.387540 5.362553 5.286355 4.937424 5.489187 21 C 8.365385 6.396206 6.523606 6.143406 6.775214 22 C 9.237253 7.470446 7.587998 7.340625 7.892490 23 C 9.237452 7.659379 7.622367 7.539138 7.942400 24 C 8.361385 6.822388 6.598005 6.600063 6.885374 25 C 7.393870 5.630910 5.346545 5.240359 5.574672 26 C 3.312229 2.515428 1.525467 2.537261 2.998427 27 C 3.733255 3.583270 2.536151 3.621076 3.663087 28 C 4.392396 4.718429 3.805988 4.763872 4.652942 29 C 4.696462 5.075807 4.348174 5.118547 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635801 31 C 3.673408 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222111 6.635889 7.636986 33 H 1.080384 2.861607 3.594193 4.875565 5.920571 34 H 4.389711 2.661078 1.930696 2.485963 3.081547 35 H 4.913539 2.739268 2.163948 1.091797 2.153539 36 H 8.161036 5.769741 5.885202 4.952577 5.662045 37 H 8.606983 6.548211 6.812032 6.305740 7.047742 38 H 10.069873 8.328723 8.547218 8.269708 8.869803 39 H 8.610290 7.278876 6.939973 7.076446 7.228395 40 H 6.852131 5.148930 4.634693 4.618811 4.803943 41 H 4.024886 3.829150 2.732846 3.865112 3.816753 42 H 5.526592 6.122712 5.430972 6.168525 6.056246 43 H 5.006310 5.062278 4.689683 5.088593 5.346712 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176824 2.736658 4.182305 46 H 6.074396 4.221435 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869707 6.254544 5.763083 10.292237 6.769296 27 C 4.877804 7.244397 6.563976 10.535789 7.381048 28 C 6.127380 8.531597 7.912612 11.871852 8.758438 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963215 12.726332 9.094279 31 C 4.530913 6.860411 6.611951 11.482049 7.765374 32 H 6.779007 7.973414 7.071311 8.866944 7.150488 33 H 5.740633 7.649357 7.230129 11.270889 8.083603 34 H 2.445985 4.195746 3.181162 7.097616 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590663 2.147846 41 H 4.900495 7.147468 6.293476 9.781191 6.924265 42 H 7.639222 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773479 8.659129 13.614189 9.865133 44 H 3.389480 5.162140 5.012133 9.861812 6.124744 45 H 2.567879 3.954249 3.546388 8.108516 4.479402 46 H 2.769444 4.792781 4.198929 8.597057 5.102475 47 H 2.685321 4.465116 4.391718 9.445831 5.586990 48 H 3.436883 5.698995 5.407386 10.257701 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029013 7.928267 6.721069 27 C 8.705560 9.613118 9.370697 8.156623 7.073590 28 C 10.085677 10.994658 10.729914 9.494985 8.434878 29 C 10.841093 11.849034 11.710621 10.531138 9.390519 30 C 10.317583 11.424336 11.447892 10.363324 9.135154 31 C 8.963803 10.093227 10.176065 9.142620 7.883905 32 H 7.917748 8.355838 8.079528 7.322091 6.826719 33 H 9.088042 10.045295 10.103823 9.211422 8.163308 34 H 5.109467 5.999507 5.842555 4.729566 3.542737 35 H 6.797258 8.065740 8.394294 7.543093 6.170717 36 H 2.929108 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267701 9.061016 8.686970 7.420018 6.437877 42 H 11.917877 12.915118 12.748393 11.548522 10.429305 43 H 11.041045 12.199886 12.307100 11.269284 10.008639 44 H 7.079164 8.231559 8.542488 7.773682 6.544830 45 H 5.410663 6.504527 6.799885 6.087514 4.905391 46 H 6.455627 7.444951 7.325055 6.171699 4.940298 47 H 6.781536 7.939878 8.095305 7.133415 5.819742 48 H 7.837388 8.942271 8.944812 7.837675 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441418 7.202618 7.212404 33 H 3.159426 3.675132 4.079828 4.074785 3.605329 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308961 8.319970 9.601899 10.029279 9.214234 37 H 8.332937 9.145097 10.510861 11.152277 10.504644 38 H 10.048683 10.634201 12.017454 12.841768 12.370598 39 H 8.152591 8.197120 9.483144 10.611963 10.585456 40 H 5.907107 6.143084 7.482429 8.487854 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319677 3.649366 4.728942 5.435010 5.218842 47 H 4.008403 4.724705 5.634918 5.958559 5.406878 48 H 2.672287 3.194730 3.928170 4.238162 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110156 4.160921 0.000000 34 H 4.435052 5.010019 4.969378 0.000000 35 H 2.826929 7.126646 4.785355 3.487393 0.000000 36 H 7.859425 8.783199 8.577361 5.236171 5.210873 37 H 9.129104 8.378794 9.263269 5.637373 6.806620 38 H 11.024135 9.108281 10.881028 7.021764 8.932120 39 H 9.440384 7.369208 9.486261 5.014739 8.081937 40 H 7.132115 6.466888 7.583394 2.759729 5.632366 41 H 3.363347 5.283851 4.234955 3.181684 4.520637 42 H 3.383818 7.982223 4.839166 6.933178 6.051491 43 H 2.132396 7.998780 4.107299 6.554534 4.561648 44 H 2.797583 5.158134 2.682907 3.643480 2.564177 45 H 4.097905 4.599051 3.786460 2.557939 3.027849 46 H 4.243013 7.410249 6.252577 2.657543 3.060027 47 H 4.430190 8.593116 6.840823 3.887162 2.515054 48 H 3.071199 7.888892 5.748344 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818529 10.104437 7.357856 5.461418 42 H 11.090580 12.234557 13.913020 11.588415 9.506424 43 H 9.720785 11.144212 13.114237 11.544328 9.240890 44 H 6.057820 7.089689 9.035810 8.288315 6.108102 45 H 4.862739 5.513387 7.320675 6.657484 4.598203 46 H 5.800478 6.886159 8.469136 6.398765 4.061217 47 H 5.352207 6.962529 8.868293 7.552943 5.162326 48 H 6.692200 8.111070 9.929692 8.105329 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388984 6.052366 4.763452 4.409807 47 H 4.893704 6.871955 5.985336 4.911935 4.828103 48 H 3.557452 5.133455 4.547529 4.419071 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715501399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 0.000016 -0.000019 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1353 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2216 1098. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 0.000000460 0.000000086 2 9 0.000000299 0.000000927 0.000000546 3 9 -0.000000122 0.000000522 0.000000013 4 8 -0.000000030 -0.000000072 -0.000000064 5 7 0.000000403 -0.000000212 0.000000522 6 7 0.000000547 -0.000000414 0.000000295 7 7 0.000000848 -0.000000301 0.000000691 8 7 -0.000000268 0.000000041 -0.000000157 9 7 -0.000000447 -0.000001825 -0.000000894 10 6 0.000000736 -0.000000529 0.000000302 11 6 0.000000581 -0.000000116 0.000000510 12 6 0.000000447 0.000000239 0.000000302 13 6 -0.000000040 0.000000204 0.000000211 14 6 0.000000034 0.000000686 0.000000047 15 6 -0.000000540 0.000000632 -0.000000173 16 6 0.000000074 0.000000183 0.000000099 17 6 0.000000015 0.000000100 -0.000000137 18 6 -0.000000171 -0.000000215 -0.000000058 19 6 -0.000000555 -0.000001479 -0.000000888 20 6 -0.000000249 -0.000000459 -0.000000514 21 6 -0.000000166 -0.000000730 -0.000000277 22 6 -0.000000255 -0.000001000 -0.000000499 23 6 -0.000000261 -0.000001231 -0.000000615 24 6 -0.000000504 -0.000000981 -0.000000629 25 6 -0.000000343 -0.000000639 -0.000000508 26 6 0.000000106 0.000000519 0.000000163 27 6 -0.000000019 0.000000398 0.000000095 28 6 -0.000000114 0.000000681 0.000000144 29 6 0.000000135 0.000000915 0.000000321 30 6 0.000000229 0.000001014 0.000000471 31 6 0.000000186 0.000000815 0.000000334 32 1 0.000000696 -0.000000863 0.000000359 33 1 0.000000719 0.000000271 0.000000646 34 1 -0.000000138 -0.000000029 -0.000000127 35 1 0.000000036 0.000000787 0.000000236 36 1 -0.000000129 0.000000039 -0.000000068 37 1 -0.000000076 -0.000000588 -0.000000194 38 1 -0.000000194 -0.000001170 -0.000000489 39 1 -0.000000529 -0.000001110 -0.000000789 40 1 -0.000000406 -0.000000540 -0.000000471 41 1 -0.000000166 0.000000207 -0.000000060 42 1 0.000000099 0.000001070 0.000000406 43 1 0.000000299 0.000001256 0.000000628 44 1 0.000000466 0.000000354 0.000000497 45 1 0.000000325 0.000000005 0.000000283 46 1 -0.000000478 0.000000489 -0.000000285 47 1 -0.000000483 0.000000843 -0.000000198 48 1 -0.000000396 0.000000847 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000031 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 122 DE= 5.87D-11 DEPred=-2.78D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00288 0.00363 0.00417 0.00625 Eigenvalues --- 0.00866 0.01012 0.01154 0.01585 0.01652 Eigenvalues --- 0.01823 0.01965 0.02067 0.02118 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02364 0.02468 Eigenvalues --- 0.02515 0.02775 0.03106 0.03312 0.04378 Eigenvalues --- 0.04735 0.05070 0.05184 0.05451 0.05535 Eigenvalues --- 0.05613 0.05978 0.06731 0.06783 0.07160 Eigenvalues --- 0.07318 0.08495 0.08613 0.09564 0.12506 Eigenvalues --- 0.15292 0.15488 0.15747 0.15807 0.15972 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16024 0.16051 0.16221 0.17272 0.17896 Eigenvalues --- 0.19015 0.19446 0.21347 0.22024 0.22105 Eigenvalues --- 0.22766 0.22911 0.23167 0.23249 0.23724 Eigenvalues --- 0.24076 0.24138 0.24517 0.24828 0.24998 Eigenvalues --- 0.25066 0.25252 0.25787 0.26183 0.26924 Eigenvalues --- 0.28063 0.29200 0.29560 0.30238 0.30822 Eigenvalues --- 0.32549 0.33271 0.34180 0.34570 0.34654 Eigenvalues --- 0.34731 0.34887 0.34957 0.35123 0.35493 Eigenvalues --- 0.35536 0.35577 0.35597 0.35608 0.35678 Eigenvalues --- 0.35849 0.35977 0.36049 0.36379 0.36592 Eigenvalues --- 0.38616 0.40572 0.41176 0.42703 0.43149 Eigenvalues --- 0.43397 0.43734 0.45893 0.46075 0.46540 Eigenvalues --- 0.47210 0.47263 0.47539 0.47714 0.48156 Eigenvalues --- 0.48517 0.48704 0.49962 0.51473 0.52259 Eigenvalues --- 0.52657 0.52989 0.54036 0.55636 0.59869 Eigenvalues --- 0.64145 0.67078 1.30694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.11810766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43977025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.626704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926583 6.672193 2 9 0 -1.993574 10.817251 2.821836 3 9 0 2.363529 9.382173 -0.058470 4 8 0 1.085028 8.419789 4.465495 5 7 0 1.126400 11.195081 5.090716 6 7 0 2.138381 10.916526 5.943551 7 7 0 2.709326 12.614124 4.570785 8 7 0 -0.491441 7.381732 6.489788 9 7 0 3.767691 4.254647 11.992278 10 6 0 3.059569 11.790687 5.592816 11 6 0 1.488268 12.206428 4.283105 12 6 0 -0.102284 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350362 8.337803 4.372578 15 6 0 -1.366106 7.115849 3.443472 16 6 0 -1.476986 7.878975 5.802320 17 6 0 -2.193312 7.229883 8.033596 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984737 4.723076 11.280296 20 6 0 0.121512 6.431387 8.682720 21 6 0 -0.114415 6.372607 10.060451 22 6 0 0.817939 5.811146 10.914693 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264765 5.363739 9.025173 25 6 0 1.323247 5.924371 8.178957 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176730 9.297960 1.963408 28 6 0 1.279847 9.738284 0.655706 29 6 0 0.315426 10.527905 0.056546 30 6 0 -0.796428 10.886766 0.807893 31 6 0 -0.896780 10.445720 2.113912 32 1 0 4.015573 11.841444 6.094857 33 1 0 0.838755 12.610023 3.519906 34 1 0 0.919196 7.979471 5.321641 35 1 0 -2.207798 8.972054 4.139021 36 1 0 -2.743530 7.004403 8.934282 37 1 0 -1.027648 6.783499 10.475232 38 1 0 0.628479 5.771610 11.980925 39 1 0 3.192443 4.969935 8.626573 40 1 0 1.512523 5.966319 7.113630 41 1 0 1.953111 8.681983 2.395787 42 1 0 0.435087 10.851227 -0.970229 43 1 0 -1.586105 11.502922 0.395114 44 1 0 -0.929095 11.081866 4.838015 45 1 0 -0.242569 10.104486 6.144840 46 1 0 -0.482469 6.499394 3.616568 47 1 0 -2.255741 6.510067 3.627331 48 1 0 -1.374959 7.425220 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798647 0.000000 5 N 5.479515 3.876184 5.597431 2.845147 0.000000 6 N 5.970058 5.179576 6.199128 3.086729 1.352415 7 N 7.663385 5.329619 5.656420 4.499097 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372236 9 N 9.342498 12.663212 13.171322 9.010968 10.137929 10 C 7.248516 5.844669 6.182430 4.066032 2.084225 11 C 6.630742 4.023474 5.252787 3.812414 1.343877 12 C 4.117068 2.997208 5.824927 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438541 3.848910 15 C 3.698392 3.805329 5.595534 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533031 4.989462 5.950112 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982236 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050213 21 C 4.700175 8.699635 10.843904 6.077265 7.035208 22 C 6.072747 9.922703 11.642654 6.961933 7.937293 23 C 6.758697 10.191703 11.229812 6.765847 7.979708 24 C 6.291634 9.292773 9.933284 5.614435 7.126036 25 C 4.977399 7.977488 8.994097 4.480363 6.111986 26 C 5.272505 2.370360 3.620481 2.359772 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036196 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142535 30 C 6.921648 2.343918 3.605512 4.796239 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034968 6.918922 6.829399 4.790682 3.126245 33 H 6.814275 3.423948 5.054575 4.302656 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219659 3.354741 4.118793 36 H 2.454006 7.243083 10.611570 6.052374 6.878310 37 H 4.423931 8.705093 11.367148 6.577065 7.286631 38 H 6.769689 10.780657 12.688325 7.981414 8.782764 39 H 7.115333 9.735545 9.776754 5.801487 7.451394 40 H 4.919008 7.365035 7.989448 3.635228 5.619718 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865947 4.503254 2.590041 5.990109 6.109926 43 H 7.357142 2.554438 4.505876 5.762696 5.431494 44 H 4.185147 2.295238 6.140512 3.358886 2.074062 45 H 3.535605 3.823142 6.767166 2.724136 2.043197 46 H 4.195027 4.643159 5.469554 2.620238 5.177939 47 H 3.434887 4.389691 6.570523 3.938312 5.960682 48 H 4.593031 3.474047 4.882165 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426928 0.000000 9 N 9.144527 11.228514 7.628648 0.000000 10 C 1.317482 1.358406 5.731764 9.911934 0.000000 11 C 2.200812 1.319075 5.662720 11.307428 2.087384 12 C 2.438696 3.602768 3.364969 10.019707 3.476148 13 C 3.302529 4.417277 2.968437 10.002863 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936210 3.180530 10.374219 6.786780 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059966 8.063310 2.302774 7.749629 7.372320 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219245 10.361565 6.488547 1.157307 9.072164 20 C 5.629146 7.863271 2.467351 5.383864 6.848487 21 C 6.532316 8.778752 3.729627 4.825811 7.706460 22 C 7.247119 9.492261 4.874526 3.504984 8.312773 23 C 7.167489 9.375361 5.086740 2.591423 8.141087 24 C 6.351835 8.520991 4.254073 3.506079 7.329286 25 C 5.530198 7.726119 2.875811 4.827494 6.642033 26 C 4.028884 4.377163 4.428327 11.341601 4.662743 27 C 4.402961 4.488230 5.190649 11.520691 4.788671 28 C 5.485129 5.063764 6.536612 12.836569 5.635142 29 C 6.175032 5.519187 7.206666 13.918822 6.306760 30 C 5.915148 5.425259 6.682979 13.780662 6.211383 31 C 4.909175 4.872597 5.357296 12.556624 5.437316 32 H 2.098146 2.150840 6.352809 9.612518 1.081002 33 H 3.229708 2.145554 6.158300 12.254471 3.146472 34 H 3.240290 5.024774 1.926592 8.153872 4.379509 35 H 5.091815 6.134265 3.316792 10.937735 6.148445 36 H 6.934135 8.957830 3.345121 7.701200 8.231030 37 H 6.902303 9.100750 4.065608 5.629547 8.100324 38 H 8.074642 10.298548 5.830892 3.486540 9.107547 39 H 6.608449 8.666974 4.894243 3.488627 7.466189 40 H 5.124971 7.217458 2.531490 5.640639 6.215262 41 H 4.196920 4.556776 4.942401 10.723182 4.594484 42 H 7.120802 6.243621 8.279354 14.921384 7.130502 43 H 6.708264 6.092761 7.438249 14.686553 6.977192 44 H 3.264805 3.956935 4.075646 10.947794 4.120873 45 H 2.523657 4.182059 2.755779 9.192133 3.748615 46 H 5.638685 6.963334 3.005660 9.656877 6.667037 47 H 6.640035 7.924740 3.473646 10.551824 7.746005 48 H 6.091834 6.952067 4.187242 11.338773 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976651 2.526551 1.506891 2.481697 17 C 7.237833 4.808632 4.825708 3.916772 4.665460 18 C 6.683509 4.390952 4.276059 3.673053 4.351096 19 C 10.353775 8.949648 8.925086 8.920533 9.277446 20 C 7.387539 5.362553 5.286355 4.937424 5.489191 21 C 8.365393 6.396212 6.523610 6.143408 6.775216 22 C 9.237258 7.470451 7.588001 7.340627 7.892493 23 C 9.237448 7.659376 7.622366 7.539139 7.942406 24 C 8.361372 6.822378 6.598000 6.600063 6.885382 25 C 7.393858 5.630901 5.346540 5.240359 5.574680 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733261 3.583270 2.536151 3.621077 3.663088 28 C 4.392402 4.718428 3.805988 4.763872 4.652942 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875567 5.920575 34 H 4.389712 2.661075 1.930696 2.485964 3.081553 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161044 5.769748 5.885205 4.952577 5.662041 37 H 8.606999 6.548224 6.812040 6.305743 7.047741 38 H 10.069883 8.328731 8.547223 8.269710 8.869805 39 H 8.610270 7.278862 6.939965 7.076446 7.228406 40 H 6.852110 5.148913 4.634682 4.618810 4.803954 41 H 4.024892 3.829150 2.732846 3.865113 3.816755 42 H 5.526597 6.122712 5.430972 6.168526 6.056245 43 H 5.006313 5.062278 4.689683 5.088593 5.346709 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535790 7.381049 28 C 6.127380 8.531598 7.912613 11.871852 8.758439 29 C 6.575978 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779008 7.973422 7.071314 8.866937 7.150487 33 H 5.740635 7.649362 7.230131 11.270885 8.083603 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773481 8.659130 13.614188 9.865133 44 H 3.389481 5.162147 5.012135 9.861809 6.124744 45 H 2.567880 3.954256 3.546390 8.108513 4.479402 46 H 2.769444 4.792780 4.198933 8.597067 5.102482 47 H 2.685320 4.465110 4.391717 9.445837 5.586992 48 H 3.436883 5.698992 5.407388 10.257709 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029013 7.928263 6.721065 27 C 8.705565 9.613122 9.370697 8.156619 7.073586 28 C 10.085681 10.994662 10.729914 9.494981 8.434875 29 C 10.841097 11.849038 11.710621 10.531135 9.390516 30 C 10.317587 11.424339 11.447892 10.363321 9.135150 31 C 8.963807 10.093230 10.176065 9.142616 7.883901 32 H 7.917760 8.355847 8.079523 7.322072 6.826701 33 H 9.088049 10.045300 10.103820 9.211411 8.163298 34 H 5.109470 5.999510 5.842554 4.729562 3.542731 35 H 6.797258 8.065740 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267706 9.061020 8.686971 7.420015 6.437873 42 H 11.917881 12.915122 12.748393 11.548519 10.429302 43 H 11.041048 12.199889 12.307099 11.269280 10.008635 44 H 7.079171 8.231564 8.542486 7.773674 6.544822 45 H 5.410670 6.504532 6.799883 6.087505 4.905382 46 H 6.455631 7.444957 7.325064 6.171711 4.940310 47 H 6.781534 7.939878 8.095310 7.133424 5.819751 48 H 7.837390 8.942275 8.944819 7.837685 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621140 6.441416 7.202616 7.212403 33 H 3.159434 3.675143 4.079839 4.074795 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332945 9.145105 10.510869 11.152284 10.504652 38 H 10.048688 10.634207 12.017460 12.841774 12.370603 39 H 8.152583 8.197113 9.483137 10.611956 10.585449 40 H 5.907099 6.143075 7.482421 8.487846 8.324925 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724706 5.634920 5.958559 5.406877 48 H 2.672288 3.194733 3.928172 4.238162 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010015 4.969380 0.000000 35 H 2.826930 7.126644 4.785354 3.487393 0.000000 36 H 7.859428 8.783210 8.577367 5.236172 5.210872 37 H 9.129111 8.378817 9.263283 5.637380 6.806621 38 H 11.024140 9.108297 10.881036 7.021768 8.932120 39 H 9.440377 7.369176 9.486245 5.014731 8.081936 40 H 7.132107 6.466858 7.583378 2.759717 5.632364 41 H 3.363346 5.283849 4.234965 3.181686 4.520639 42 H 3.383818 7.982221 4.839176 6.933179 6.051493 43 H 2.132396 7.998780 4.107304 6.554534 4.561649 44 H 2.797582 5.158135 2.682903 3.643478 2.564173 45 H 4.097904 4.599054 3.786458 2.557937 3.027844 46 H 4.243009 7.410250 6.252581 2.657550 3.060027 47 H 4.430190 8.593116 6.840827 3.887166 2.515055 48 H 3.071196 7.888894 5.748350 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818537 10.104444 7.357849 5.461409 42 H 11.090581 12.234565 13.913026 11.588408 9.506417 43 H 9.720787 11.144219 13.114242 11.544322 9.240883 44 H 6.057829 7.089703 9.035819 8.288302 6.108088 45 H 4.862747 5.513401 7.320684 6.657470 4.598186 46 H 5.800476 6.886161 8.469141 6.398780 4.061232 47 H 5.352199 6.962523 8.868290 7.552956 5.162340 48 H 6.692195 8.111070 9.929695 8.105340 5.719446 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571643 7.186171 6.067954 1.770419 0.000000 46 H 3.490853 6.388980 6.052361 4.763451 4.409808 47 H 4.893706 6.871956 5.985335 4.911934 4.828101 48 H 3.557458 5.133455 4.547525 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713667471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2666 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000482 0.000000089 2 9 0.000000297 0.000000929 0.000000511 3 9 -0.000000130 0.000000528 0.000000017 4 8 -0.000000091 0.000000028 -0.000000098 5 7 0.000000604 -0.000000098 0.000000394 6 7 0.000000505 -0.000000433 0.000000363 7 7 0.000000781 -0.000000299 0.000000460 8 7 -0.000000231 -0.000000038 -0.000000122 9 7 -0.000000425 -0.000001851 -0.000000868 10 6 0.000000609 -0.000000653 0.000000450 11 6 0.000000606 0.000000005 0.000000545 12 6 0.000000345 0.000000144 0.000000362 13 6 0.000000052 0.000000327 0.000000112 14 6 -0.000000096 0.000000513 0.000000042 15 6 -0.000000395 0.000000681 -0.000000157 16 6 -0.000000064 0.000000308 -0.000000032 17 6 -0.000000044 0.000000062 -0.000000052 18 6 -0.000000177 -0.000000141 -0.000000169 19 6 -0.000000566 -0.000001446 -0.000000921 20 6 -0.000000260 -0.000000497 -0.000000361 21 6 -0.000000133 -0.000000695 -0.000000357 22 6 -0.000000193 -0.000001034 -0.000000502 23 6 -0.000000349 -0.000001198 -0.000000600 24 6 -0.000000451 -0.000001011 -0.000000618 25 6 -0.000000389 -0.000000666 -0.000000474 26 6 0.000000094 0.000000522 0.000000173 27 6 -0.000000110 0.000000451 0.000000129 28 6 -0.000000018 0.000000608 0.000000180 29 6 0.000000092 0.000000927 0.000000333 30 6 0.000000175 0.000001026 0.000000505 31 6 0.000000272 0.000000774 0.000000414 32 1 0.000000717 -0.000000846 0.000000359 33 1 0.000000744 0.000000212 0.000000680 34 1 -0.000000122 -0.000000102 -0.000000122 35 1 0.000000018 0.000000741 0.000000231 36 1 -0.000000114 0.000000040 -0.000000077 37 1 -0.000000053 -0.000000556 -0.000000213 38 1 -0.000000172 -0.000001144 -0.000000501 39 1 -0.000000553 -0.000001140 -0.000000777 40 1 -0.000000428 -0.000000544 -0.000000504 41 1 -0.000000139 0.000000197 -0.000000070 42 1 0.000000104 0.000001080 0.000000377 43 1 0.000000306 0.000001252 0.000000612 44 1 0.000000513 0.000000349 0.000000525 45 1 0.000000360 0.000000011 0.000000292 46 1 -0.000000525 0.000000487 -0.000000297 47 1 -0.000000510 0.000000843 -0.000000191 48 1 -0.000000399 0.000000866 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 123 DE= -5.50D-11 DEPred=-2.63D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00242 0.00278 0.00336 0.00393 0.00610 Eigenvalues --- 0.00866 0.01009 0.01158 0.01581 0.01653 Eigenvalues --- 0.01823 0.01965 0.02066 0.02118 0.02130 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02265 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02358 0.02468 Eigenvalues --- 0.02515 0.02771 0.03105 0.03312 0.04375 Eigenvalues --- 0.04736 0.05055 0.05184 0.05459 0.05536 Eigenvalues --- 0.05613 0.05976 0.06733 0.06781 0.07291 Eigenvalues --- 0.07332 0.08496 0.08614 0.09566 0.12519 Eigenvalues --- 0.15299 0.15519 0.15747 0.15808 0.15973 Eigenvalues --- 0.15985 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16025 0.16053 0.16221 0.17272 0.17917 Eigenvalues --- 0.19022 0.19447 0.21321 0.22026 0.22123 Eigenvalues --- 0.22765 0.22902 0.23180 0.23252 0.23724 Eigenvalues --- 0.24111 0.24139 0.24506 0.24820 0.24998 Eigenvalues --- 0.25064 0.25250 0.25787 0.26187 0.26921 Eigenvalues --- 0.28133 0.29205 0.29557 0.30245 0.30915 Eigenvalues --- 0.32554 0.33269 0.34181 0.34574 0.34659 Eigenvalues --- 0.34731 0.34913 0.34966 0.35124 0.35494 Eigenvalues --- 0.35537 0.35577 0.35598 0.35608 0.35681 Eigenvalues --- 0.35850 0.35985 0.36052 0.36380 0.36592 Eigenvalues --- 0.38638 0.40566 0.41278 0.42704 0.43199 Eigenvalues --- 0.43397 0.43796 0.45910 0.46078 0.46565 Eigenvalues --- 0.47199 0.47267 0.47539 0.47750 0.48172 Eigenvalues --- 0.48528 0.48703 0.50031 0.51526 0.52262 Eigenvalues --- 0.52684 0.52995 0.54056 0.55635 0.59881 Eigenvalues --- 0.64153 0.67075 1.30826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.08104063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42374993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.322283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926608 6.672202 2 9 0 -1.993581 10.817237 2.821825 3 9 0 2.363543 9.382187 -0.058460 4 8 0 1.085032 8.419802 4.465502 5 7 0 1.126383 11.195093 5.090718 6 7 0 2.138356 10.916551 5.943567 7 7 0 2.709310 12.614135 4.570788 8 7 0 -0.491440 7.381724 6.489785 9 7 0 3.767685 4.254613 11.992264 10 6 0 3.059545 11.790711 5.592832 11 6 0 1.488257 12.206431 4.283100 12 6 0 -0.102297 10.427913 5.114146 13 6 0 -0.055355 9.191512 4.177613 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366087 7.115839 3.443476 16 6 0 -1.476983 7.878975 5.802320 17 6 0 -2.193303 7.229907 8.033605 18 6 0 -0.873911 7.013870 7.765439 19 6 0 2.984733 4.723049 11.280285 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114391 6.372643 10.060455 22 6 0 0.817961 5.811174 10.914694 23 6 0 2.013822 5.303010 10.398432 24 6 0 2.264741 5.363683 9.025159 25 6 0 1.323227 5.924323 8.178946 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176737 9.297968 1.963414 28 6 0 1.279856 9.738290 0.655712 29 6 0 0.315432 10.527903 0.056546 30 6 0 -0.796429 10.886758 0.807888 31 6 0 -0.896782 10.445713 2.113907 32 1 0 4.015544 11.841477 6.094883 33 1 0 0.838750 12.610016 3.519889 34 1 0 0.919197 7.979476 5.321644 35 1 0 -2.207798 8.972040 4.139012 36 1 0 -2.743517 7.004439 8.934296 37 1 0 -1.027605 6.783573 10.475241 38 1 0 0.628517 5.771668 11.980929 39 1 0 3.192402 4.969843 8.626553 40 1 0 1.512485 5.966244 7.113615 41 1 0 1.953121 8.681998 2.395797 42 1 0 0.435094 10.851224 -0.970229 43 1 0 -1.586108 11.502907 0.395104 44 1 0 -0.929110 11.081866 4.838008 45 1 0 -0.242583 10.104492 6.144839 46 1 0 -0.482447 6.499390 3.616579 47 1 0 -2.255719 6.510052 3.627331 48 1 0 -1.374935 7.425205 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479489 3.876187 5.597430 2.845144 0.000000 6 N 5.970027 5.179580 6.199138 3.086734 1.352415 7 N 7.663359 5.329625 5.656411 4.499088 2.188530 8 N 2.551466 5.245293 7.418374 2.767776 4.372244 9 N 9.342497 12.663221 13.171316 9.010969 10.137952 10 C 7.248487 5.844674 6.182435 4.066030 2.084225 11 C 6.630719 4.023479 5.252773 3.812404 1.343877 12 C 4.117045 2.997209 5.824926 2.421363 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875192 2.438541 3.848911 15 C 3.698408 3.805331 5.595536 2.958520 5.056296 16 C 1.734963 4.217060 7.166451 2.939982 4.275574 17 C 1.718592 6.330203 9.533030 4.989457 5.950092 18 C 2.540229 6.337080 8.792237 4.087015 5.351443 19 C 8.188027 11.552847 12.274387 7.982237 9.146122 20 C 3.985085 7.619671 9.494320 4.760995 6.050218 21 C 4.700177 8.699627 10.843889 6.077250 7.035185 22 C 6.072748 9.922699 11.642640 6.961921 7.937279 23 C 6.758696 10.191709 11.229807 6.765847 7.979725 24 C 6.291632 9.292788 9.933291 5.614450 7.126081 25 C 4.977397 7.977503 8.994105 4.480381 6.112030 26 C 5.272498 2.370360 3.620481 2.359771 3.015003 27 C 6.427274 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670665 29 C 7.834291 3.614143 2.349607 4.947249 5.142536 30 C 6.921642 2.343918 3.605512 4.796239 4.704775 31 C 5.608275 1.357258 4.059555 3.682649 3.676435 32 H 8.034937 6.918928 6.829410 4.790683 3.126245 33 H 6.814255 3.423952 5.054548 4.302642 2.133598 34 H 4.124314 4.773495 5.744497 0.976917 3.230549 35 H 2.846437 2.277196 6.219659 3.354741 4.118795 36 H 2.454007 7.243074 10.611569 6.052368 6.878285 37 H 4.423933 8.705075 11.367125 6.577039 7.286581 38 H 6.769691 10.780647 12.688304 7.981395 8.782734 39 H 7.115330 9.735569 9.776770 5.801514 7.451463 40 H 4.919003 7.365059 7.989470 3.635267 5.619791 41 H 6.570228 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109927 43 H 7.357136 2.554438 4.505876 5.762696 5.431496 44 H 4.185122 2.295239 6.140511 3.358886 2.074062 45 H 3.535576 3.823142 6.767166 2.724135 2.043196 46 H 4.195042 4.643162 5.469560 2.620237 5.177938 47 H 3.434914 4.389692 6.570525 3.938311 5.960682 48 H 4.593047 3.474051 4.882165 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426933 0.000000 9 N 9.144553 11.228538 7.628646 0.000000 10 C 1.317482 1.358406 5.731769 9.911960 0.000000 11 C 2.200812 1.319075 5.662725 11.307450 2.087384 12 C 2.438695 3.602768 3.364978 10.019726 3.476148 13 C 3.302533 4.417274 2.968440 10.002868 4.296659 14 C 4.614012 5.899767 2.476769 10.046213 5.732267 15 C 5.742560 6.936206 3.180519 10.374199 6.786780 16 C 4.724140 6.439212 1.300447 8.885829 5.993801 17 C 6.059939 8.063288 2.302774 7.749628 7.372293 18 C 5.255844 7.376194 1.381628 6.857402 6.558240 19 C 8.219268 10.361585 6.488546 1.157307 9.072186 20 C 5.629148 7.863272 2.467350 5.383863 6.848488 21 C 6.532283 8.778721 3.729624 4.825811 7.706424 22 C 7.247097 9.492240 4.874524 3.504984 8.312747 23 C 7.167507 9.375376 5.086739 2.591423 8.141104 24 C 6.351891 8.521040 4.254075 3.506078 7.329343 25 C 5.530252 7.726164 2.875813 4.827494 6.642084 26 C 4.028891 4.377161 4.428328 11.341604 4.662747 27 C 4.402970 4.488223 5.190649 11.520689 4.788675 28 C 5.485138 5.063758 6.536612 12.836566 5.635147 29 C 6.175040 5.519185 7.206667 13.918821 6.306767 30 C 5.915154 5.425260 6.682980 13.780665 6.211389 31 C 4.909180 4.872599 5.357297 12.556628 5.437321 32 H 2.098146 2.150840 6.352814 9.612546 1.081002 33 H 3.229708 2.145554 6.158304 12.254491 3.146472 34 H 3.240300 5.024774 1.926592 8.153874 4.379514 35 H 5.091817 6.134267 3.316794 10.937736 6.148447 36 H 6.934102 8.957802 3.345121 7.701199 8.230997 37 H 6.902238 9.100689 4.065602 5.629547 8.100255 38 H 8.074600 10.298507 5.830888 3.486540 9.107500 39 H 6.608537 8.667053 4.894245 3.488626 7.466281 40 H 5.125062 7.217535 2.531495 5.640640 6.215351 41 H 4.196929 4.556765 4.942400 10.723178 4.594486 42 H 7.120811 6.243619 8.279354 14.921383 7.130508 43 H 6.708271 6.092765 7.438251 14.686558 6.977199 44 H 3.264803 3.956937 4.075656 10.947814 4.120872 45 H 2.523653 4.182059 2.755790 9.192155 3.748612 46 H 5.638687 6.963328 3.005645 9.656850 6.667035 47 H 6.640036 7.924737 3.473634 10.551801 7.746004 48 H 6.091837 6.952063 4.187232 11.338751 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562302 1.535140 0.000000 16 C 5.461461 2.976647 2.526550 1.506890 2.481697 17 C 7.237815 4.808616 4.825701 3.916773 4.665467 18 C 6.683504 4.390950 4.276057 3.673051 4.351093 19 C 10.353794 8.949665 8.925091 8.920530 9.277427 20 C 7.387543 5.362559 5.286356 4.937423 5.489180 21 C 8.365369 6.396197 6.523598 6.143403 6.775212 22 C 9.237243 7.470442 7.587992 7.340622 7.892485 23 C 9.237463 7.659391 7.622370 7.539136 7.942389 24 C 8.361415 6.822413 6.598017 6.600063 6.885358 25 C 7.393899 5.630936 5.346557 5.240359 5.574657 26 C 3.312227 2.515427 1.525466 2.537261 2.998428 27 C 3.733249 3.583269 2.536151 3.621077 3.663090 28 C 4.392391 4.718428 3.805987 4.763873 4.652944 29 C 4.696459 5.075806 4.348174 5.118548 5.093229 30 C 4.363304 4.385911 3.844229 4.417130 4.635802 31 C 3.673409 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222112 6.635888 7.636987 33 H 1.080384 2.861607 3.594189 4.875563 5.920568 34 H 4.389710 2.661081 1.930697 2.485961 3.081543 35 H 4.913539 2.739268 2.163948 1.091797 2.153539 36 H 8.161021 5.769728 5.885197 4.952578 5.662052 37 H 8.606949 6.548187 6.812016 6.305736 7.047744 38 H 10.069852 8.328711 8.547208 8.269704 8.869800 39 H 8.610338 7.278913 6.939991 7.076447 7.228375 40 H 6.852178 5.148970 4.634715 4.618813 4.803922 41 H 4.024878 3.829149 2.732846 3.865113 3.816755 42 H 5.526590 6.122712 5.430972 6.168527 6.056248 43 H 5.006314 5.062278 4.689683 5.088593 5.346713 44 H 2.723276 1.089737 2.184722 2.814959 4.226706 45 H 3.298489 1.089316 2.176825 2.736657 4.182305 46 H 6.074392 4.221435 2.782927 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883465 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292238 6.769296 27 C 4.877804 7.244396 6.563975 10.535788 7.381047 28 C 6.127380 8.531596 7.912611 11.871849 8.758437 29 C 6.575978 8.989104 8.555116 12.914868 9.551435 30 C 5.869775 8.217956 7.963215 12.726334 9.094279 31 C 4.530912 6.860408 6.611951 11.482053 7.765375 32 H 6.779002 7.973393 7.071303 8.866961 7.150486 33 H 5.740631 7.649349 7.230128 11.270902 8.083607 34 H 2.445983 4.195741 3.181159 7.097616 3.785460 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742199 2.723910 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021951 2.686500 4.590662 2.147845 41 H 4.900495 7.147466 6.293475 9.781187 6.924263 42 H 7.639222 10.054423 9.630716 13.933064 10.621332 43 H 6.510205 8.773477 8.659129 13.614192 9.865133 44 H 3.389479 5.162132 5.012135 9.861828 6.124751 45 H 2.567876 3.954236 3.546388 8.108533 4.479410 46 H 2.769444 4.792786 4.198926 8.597041 5.102466 47 H 2.685322 4.465124 4.391716 9.445815 5.586982 48 H 3.436884 5.698999 5.407384 10.257689 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073288 9.029014 7.928276 6.721079 27 C 8.705551 9.613109 9.370695 8.156629 7.073598 28 C 10.085668 10.994649 10.729912 9.494990 8.434885 29 C 10.841085 11.849027 11.710621 10.531145 9.390526 30 C 10.317577 11.424330 11.447894 10.363333 9.135162 31 C 8.963797 10.093223 10.176068 9.142629 7.883915 32 H 7.917719 8.355817 8.079540 7.322134 6.826756 33 H 9.088030 10.045288 10.103834 9.211449 8.163333 34 H 5.109457 5.999499 5.842555 4.729576 3.542749 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929113 4.246173 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061006 8.686967 7.420024 6.437884 42 H 11.917869 12.915111 12.748392 11.548528 10.429312 43 H 11.041039 12.199883 12.307103 11.269293 10.008647 44 H 7.079159 8.231559 8.542501 7.773708 6.544856 45 H 5.410654 6.504525 6.799900 6.087544 4.905422 46 H 6.455623 7.444944 7.325040 6.171679 4.940279 47 H 6.781537 7.939874 8.095291 7.133392 5.819719 48 H 7.837385 8.942266 8.944801 7.837661 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621147 6.441426 7.202626 7.212411 33 H 3.159419 3.675121 4.079815 4.074776 3.605326 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308958 8.319968 9.601897 10.029278 9.214231 37 H 8.332923 9.145082 10.510846 11.152263 10.504631 38 H 10.048672 10.634188 12.017441 12.841757 12.370589 39 H 8.152606 8.197134 9.483156 10.611975 10.585470 40 H 5.907126 6.143101 7.482444 8.487868 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128455 5.422336 46 H 3.319678 3.649368 4.728945 5.435013 5.218843 47 H 4.008404 4.724707 5.634921 5.958561 5.406879 48 H 2.672289 3.194732 3.928173 4.238165 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010021 4.969375 0.000000 35 H 2.826929 7.126646 4.785356 3.487392 0.000000 36 H 7.859422 8.783172 8.577350 5.236166 5.210873 37 H 9.129091 8.378740 9.263241 5.637357 6.806617 38 H 11.024127 9.108242 10.881011 7.021752 8.932118 39 H 9.440399 7.369279 9.486302 5.014756 8.081940 40 H 7.132132 6.466953 7.583435 2.759757 5.632369 41 H 3.363346 5.283856 4.234941 3.181684 4.520638 42 H 3.383818 7.982232 4.839158 6.933178 6.051492 43 H 2.132396 7.998788 4.107300 6.554534 4.561648 44 H 2.797582 5.158134 2.682910 3.643483 2.564177 45 H 4.097904 4.599050 3.786461 2.557944 3.027847 46 H 4.243013 7.410250 6.252572 2.657538 3.060027 47 H 4.430191 8.593116 6.840821 3.887158 2.515054 48 H 3.071200 7.888895 5.748341 3.758124 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744079 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818512 10.104423 7.357869 5.461437 42 H 11.090579 12.234544 13.913009 11.588426 9.506437 43 H 9.720782 11.144200 13.114229 11.544342 9.240904 44 H 6.057810 7.089670 9.035802 8.288351 6.108139 45 H 4.862723 5.513361 7.320665 6.657526 4.598249 46 H 5.800485 6.886160 8.469131 6.398740 4.061190 47 H 5.352218 6.962539 8.868294 7.552913 5.162293 48 H 6.692206 8.111071 9.929688 8.105310 5.719417 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388987 6.052367 4.763453 4.409806 47 H 4.893706 6.871958 5.985338 4.911936 4.828101 48 H 3.557455 5.133458 4.547531 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715737340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 0.000012 -0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2430 612. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000427 0.000000129 2 9 0.000000313 0.000000930 0.000000553 3 9 -0.000000141 0.000000520 0.000000035 4 8 -0.000000024 -0.000000023 -0.000000073 5 7 0.000000429 -0.000000189 0.000000541 6 7 0.000000493 -0.000000497 0.000000180 7 7 0.000000844 -0.000000356 0.000000707 8 7 -0.000000202 0.000000075 -0.000000269 9 7 -0.000000498 -0.000001796 -0.000000935 10 6 0.000000737 -0.000000400 0.000000288 11 6 0.000000662 -0.000000128 0.000000563 12 6 0.000000469 0.000000305 0.000000311 13 6 -0.000000025 0.000000101 0.000000242 14 6 -0.000000040 0.000000676 0.000000031 15 6 -0.000000512 0.000000655 -0.000000150 16 6 0.000000030 0.000000212 0.000000045 17 6 -0.000000155 0.000000101 -0.000000071 18 6 -0.000000208 -0.000000171 -0.000000108 19 6 -0.000000479 -0.000001515 -0.000000826 20 6 -0.000000229 -0.000000492 -0.000000414 21 6 -0.000000203 -0.000000721 -0.000000252 22 6 -0.000000279 -0.000001010 -0.000000487 23 6 -0.000000254 -0.000001231 -0.000000648 24 6 -0.000000437 -0.000000994 -0.000000606 25 6 -0.000000320 -0.000000636 -0.000000521 26 6 0.000000094 0.000000522 0.000000205 27 6 0.000000030 0.000000384 0.000000051 28 6 -0.000000091 0.000000680 0.000000089 29 6 0.000000125 0.000000901 0.000000359 30 6 0.000000237 0.000001014 0.000000448 31 6 0.000000105 0.000000870 0.000000308 32 1 0.000000694 -0.000000877 0.000000355 33 1 0.000000707 0.000000265 0.000000651 34 1 -0.000000127 -0.000000050 -0.000000123 35 1 0.000000044 0.000000767 0.000000237 36 1 -0.000000127 0.000000041 -0.000000086 37 1 -0.000000061 -0.000000605 -0.000000210 38 1 -0.000000198 -0.000001180 -0.000000477 39 1 -0.000000534 -0.000001098 -0.000000778 40 1 -0.000000403 -0.000000524 -0.000000498 41 1 -0.000000155 0.000000195 -0.000000051 42 1 0.000000103 0.000001068 0.000000409 43 1 0.000000311 0.000001249 0.000000638 44 1 0.000000445 0.000000357 0.000000499 45 1 0.000000321 -0.000000016 0.000000299 46 1 -0.000000471 0.000000479 -0.000000282 47 1 -0.000000496 0.000000846 -0.000000191 48 1 -0.000000400 0.000000866 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000531 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 0.000000038 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 124 DE= 5.91D-11 DEPred=-1.32D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00289 0.00361 0.00416 0.00621 Eigenvalues --- 0.00866 0.01011 0.01155 0.01585 0.01652 Eigenvalues --- 0.01823 0.01965 0.02067 0.02118 0.02129 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02243 0.02261 0.02265 0.02278 Eigenvalues --- 0.02295 0.02301 0.02334 0.02362 0.02468 Eigenvalues --- 0.02515 0.02772 0.03107 0.03312 0.04379 Eigenvalues --- 0.04735 0.05065 0.05184 0.05458 0.05536 Eigenvalues --- 0.05613 0.05977 0.06732 0.06783 0.07211 Eigenvalues --- 0.07305 0.08495 0.08614 0.09568 0.12516 Eigenvalues --- 0.15305 0.15500 0.15747 0.15808 0.15973 Eigenvalues --- 0.15985 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16025 0.16053 0.16221 0.17272 0.17911 Eigenvalues --- 0.19019 0.19446 0.21335 0.22025 0.22107 Eigenvalues --- 0.22758 0.22916 0.23172 0.23255 0.23725 Eigenvalues --- 0.24103 0.24137 0.24510 0.24820 0.24998 Eigenvalues --- 0.25063 0.25249 0.25787 0.26183 0.26919 Eigenvalues --- 0.28125 0.29206 0.29561 0.30243 0.30893 Eigenvalues --- 0.32551 0.33272 0.34181 0.34573 0.34656 Eigenvalues --- 0.34731 0.34905 0.34960 0.35124 0.35493 Eigenvalues --- 0.35537 0.35577 0.35598 0.35608 0.35679 Eigenvalues --- 0.35849 0.35981 0.36051 0.36379 0.36593 Eigenvalues --- 0.38626 0.40582 0.41252 0.42701 0.43191 Eigenvalues --- 0.43397 0.43765 0.45895 0.46077 0.46567 Eigenvalues --- 0.47214 0.47264 0.47539 0.47745 0.48175 Eigenvalues --- 0.48526 0.48703 0.50007 0.51495 0.52262 Eigenvalues --- 0.52679 0.52994 0.54042 0.55635 0.59878 Eigenvalues --- 0.64138 0.67080 1.30769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.09379399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43964574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 -0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 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0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84482 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94321 0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 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3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.255771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926586 6.672194 2 9 0 -1.993574 10.817248 2.821834 3 9 0 2.363532 9.382176 -0.058468 4 8 0 1.085028 8.419789 4.465496 5 7 0 1.126397 11.195083 5.090716 6 7 0 2.138379 10.916528 5.943551 7 7 0 2.709322 12.614128 4.570787 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767690 4.254643 11.992277 10 6 0 3.059566 11.790690 5.592817 11 6 0 1.488265 12.206430 4.283106 12 6 0 -0.102286 10.427908 5.114147 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366105 7.115848 3.443472 16 6 0 -1.476986 7.878974 5.802320 17 6 0 -2.193311 7.229886 8.033598 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984736 4.723072 11.280295 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114411 6.372613 10.060452 22 6 0 0.817943 5.811151 10.914694 23 6 0 2.013825 5.303026 10.398439 24 6 0 2.264761 5.363730 9.025171 25 6 0 1.323244 5.924363 8.178955 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297961 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315428 10.527905 0.056546 30 6 0 -0.796428 10.886765 0.807892 31 6 0 -0.896779 10.445719 2.113911 32 1 0 4.015570 11.841448 6.094858 33 1 0 0.838751 12.610026 3.519908 34 1 0 0.919197 7.979471 5.321641 35 1 0 -2.207798 8.972052 4.139021 36 1 0 -2.743528 7.004408 8.934284 37 1 0 -1.027641 6.783511 10.475234 38 1 0 0.628485 5.771620 11.980926 39 1 0 3.192436 4.969920 8.626571 40 1 0 1.512517 5.966306 7.113628 41 1 0 1.953113 8.681985 2.395789 42 1 0 0.435089 10.851227 -0.970228 43 1 0 -1.586105 11.502919 0.395112 44 1 0 -0.929097 11.081865 4.838014 45 1 0 -0.242571 10.104485 6.144840 46 1 0 -0.482467 6.499393 3.616567 47 1 0 -2.255740 6.510065 3.627331 48 1 0 -1.374958 7.425218 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479511 3.876185 5.597430 2.845147 0.000000 6 N 5.970054 5.179576 6.199126 3.086729 1.352415 7 N 7.663381 5.329620 5.656420 4.499099 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372237 9 N 9.342498 12.663214 13.171321 9.010968 10.137932 10 C 7.248513 5.844670 6.182429 4.066032 2.084225 11 C 6.630739 4.023474 5.252787 3.812416 1.343877 12 C 4.117065 2.997209 5.824926 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698394 3.805328 5.595535 2.958522 5.056297 16 C 1.734964 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330209 9.533031 4.989462 5.950109 18 C 2.540229 6.337081 8.792239 4.087017 5.351446 19 C 8.188028 11.552841 12.274391 7.982236 9.146105 20 C 3.985085 7.619669 9.494323 4.760996 6.050214 21 C 4.700176 8.699634 10.843902 6.077263 7.035204 22 C 6.072747 9.922702 11.642652 6.961931 7.937291 23 C 6.758697 10.191704 11.229811 6.765847 7.979710 24 C 6.291634 9.292775 9.933285 5.614437 7.126042 25 C 4.977399 7.977491 8.994099 4.480366 6.111993 26 C 5.272504 2.370360 3.620481 2.359772 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142535 30 C 6.921647 2.343918 3.605512 4.796239 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034965 6.918922 6.829397 4.790683 3.126245 33 H 6.814271 3.423948 5.054577 4.302658 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243082 10.611571 6.052373 6.878306 37 H 4.423932 8.705090 11.367145 6.577061 7.286623 38 H 6.769689 10.780655 12.688321 7.981411 8.782759 39 H 7.115333 9.735549 9.776757 5.801492 7.451405 40 H 4.919008 7.365040 7.989452 3.635234 5.619730 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505876 5.762696 5.431494 44 H 4.185143 2.295238 6.140512 3.358886 2.074062 45 H 3.535601 3.823142 6.767166 2.724136 2.043197 46 H 4.195029 4.643158 5.469555 2.620237 5.177939 47 H 3.434890 4.389690 6.570525 3.938311 5.960682 48 H 4.593033 3.474046 4.882168 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426930 0.000000 9 N 9.144531 11.228519 7.628647 0.000000 10 C 1.317482 1.358406 5.731765 9.911939 0.000000 11 C 2.200812 1.319075 5.662721 11.307432 2.087384 12 C 2.438696 3.602768 3.364970 10.019709 3.476148 13 C 3.302529 4.417278 2.968438 10.002864 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180529 10.374218 6.786781 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059963 8.063307 2.302774 7.749629 7.372317 18 C 5.255851 7.376201 1.381629 6.857402 6.558248 19 C 8.219249 10.361569 6.488547 1.157307 9.072168 20 C 5.629146 7.863271 2.467351 5.383864 6.848488 21 C 6.532312 8.778747 3.729627 4.825811 7.706455 22 C 7.247115 9.492258 4.874526 3.504984 8.312769 23 C 7.167492 9.375364 5.086740 2.591423 8.141091 24 C 6.351843 8.521000 4.254074 3.506078 7.329296 25 C 5.530207 7.726127 2.875811 4.827494 6.642041 26 C 4.028883 4.377164 4.428327 11.341602 4.662742 27 C 4.402959 4.488231 5.190649 11.520690 4.788670 28 C 5.485127 5.063765 6.536613 12.836568 5.635140 29 C 6.175031 5.519187 7.206667 13.918821 6.306759 30 C 5.915147 5.425259 6.682979 13.780663 6.211382 31 C 4.909174 4.872597 5.357296 12.556624 5.437316 32 H 2.098146 2.150840 6.352810 9.612523 1.081002 33 H 3.229708 2.145554 6.158301 12.254474 3.146472 34 H 3.240290 5.024776 1.926592 8.153872 4.379510 35 H 5.091814 6.134265 3.316792 10.937735 6.148444 36 H 6.934131 8.957825 3.345121 7.701200 8.231026 37 H 6.902293 9.100740 4.065607 5.629547 8.100314 38 H 8.074636 10.298541 5.830891 3.486539 9.107540 39 H 6.608462 8.666988 4.894243 3.488627 7.466205 40 H 5.124985 7.217472 2.531491 5.640639 6.215277 41 H 4.196917 4.556776 4.942401 10.723181 4.594482 42 H 7.120801 6.243621 8.279354 14.921384 7.130500 43 H 6.708264 6.092761 7.438249 14.686553 6.977191 44 H 3.264806 3.956934 4.075647 10.947796 4.120872 45 H 2.523658 4.182059 2.755780 9.192136 3.748616 46 H 5.638684 6.963335 3.005660 9.656876 6.667037 47 H 6.640035 7.924741 3.473644 10.551822 7.746006 48 H 6.091835 6.952069 4.187242 11.338772 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808629 4.825707 3.916773 4.665461 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353779 8.949650 8.925087 8.920533 9.277445 20 C 7.387540 5.362553 5.286355 4.937424 5.489190 21 C 8.365388 6.396209 6.523608 6.143408 6.775216 22 C 9.237255 7.470449 7.587999 7.340626 7.892493 23 C 9.237451 7.659378 7.622367 7.539139 7.942405 24 C 8.361380 6.822383 6.598003 6.600064 6.885380 25 C 7.393865 5.630906 5.346543 5.240359 5.574678 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733261 3.583269 2.536151 3.621077 3.663089 28 C 4.392402 4.718428 3.805988 4.763873 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363307 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389713 2.661076 1.930696 2.485964 3.081553 35 H 4.913537 2.739264 2.163947 1.091797 2.153540 36 H 8.161039 5.769745 5.885203 4.952577 5.662043 37 H 8.606990 6.548218 6.812036 6.305742 7.047743 38 H 10.069877 8.328727 8.547220 8.269709 8.869806 39 H 8.610282 7.278869 6.939969 7.076446 7.228403 40 H 6.852123 5.148922 4.634688 4.618812 4.803951 41 H 4.024893 3.829149 2.732846 3.865113 3.816757 42 H 5.526597 6.122712 5.430973 6.168526 6.056246 43 H 5.006313 5.062278 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074399 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779008 7.973419 7.071313 8.866941 7.150488 33 H 5.740635 7.649359 7.230130 11.270887 8.083603 34 H 2.445985 4.195746 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781190 6.924266 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773481 8.659130 13.614188 9.865133 44 H 3.389481 5.162144 5.012135 9.861812 6.124745 45 H 2.567879 3.954253 3.546389 8.108515 4.479403 46 H 2.769445 4.792782 4.198933 8.597066 5.102482 47 H 2.685320 4.465112 4.391717 9.445835 5.586991 48 H 3.436883 5.698994 5.407389 10.257708 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029013 7.928265 6.721067 27 C 8.705562 9.613120 9.370697 8.156621 7.073588 28 C 10.085679 10.994660 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531136 9.390518 30 C 10.317586 11.424337 11.447892 10.363323 9.135152 31 C 8.963806 10.093229 10.176066 9.142618 7.883903 32 H 7.917754 8.355843 8.079527 7.322083 6.826710 33 H 9.088045 10.045297 10.103822 9.211418 8.163305 34 H 5.109468 5.999508 5.842554 4.729564 3.542734 35 H 6.797257 8.065740 8.394294 7.543092 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061018 8.686970 7.420017 6.437874 42 H 11.917879 12.915120 12.748393 11.548521 10.429304 43 H 11.041047 12.199888 12.307100 11.269282 10.008637 44 H 7.079169 8.231562 8.542487 7.773679 6.544827 45 H 5.410667 6.504530 6.799885 6.087510 4.905387 46 H 6.455632 7.444958 7.325063 6.171709 4.940308 47 H 6.781535 7.939878 8.095308 7.133420 5.819747 48 H 7.837391 8.942275 8.944818 7.837683 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441414 7.202614 7.212402 33 H 3.159436 3.675145 4.079841 4.074797 3.605338 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308963 8.319972 9.601900 10.029281 9.214236 37 H 8.332942 9.145101 10.510865 11.152281 10.504648 38 H 10.048685 10.634204 12.017457 12.841771 12.370600 39 H 8.152587 8.197117 9.483140 10.611960 10.585453 40 H 5.907103 6.143080 7.482426 8.487850 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649364 4.728940 5.435006 5.218837 47 H 4.008404 4.724708 5.634921 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010016 4.969382 0.000000 35 H 2.826930 7.126643 4.785354 3.487393 0.000000 36 H 7.859427 8.783206 8.577362 5.236171 5.210872 37 H 9.129108 8.378806 9.263274 5.637376 6.806620 38 H 11.024138 9.108290 10.881030 7.021765 8.932119 39 H 9.440381 7.369193 9.486256 5.014735 8.081937 40 H 7.132112 6.466873 7.583389 2.759724 5.632365 41 H 3.363346 5.283847 4.234967 3.181685 4.520639 42 H 3.383818 7.982219 4.839178 6.933179 6.051494 43 H 2.132395 7.998779 4.107305 6.554534 4.561649 44 H 2.797582 5.158135 2.682902 3.643479 2.564172 45 H 4.097904 4.599054 3.786457 2.557938 3.027843 46 H 4.243008 7.410250 6.252582 2.657549 3.060027 47 H 4.430190 8.593116 6.840828 3.887166 2.515056 48 H 3.071196 7.888895 5.748352 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104440 7.357852 5.461414 42 H 11.090582 12.234561 13.913023 11.588411 9.506421 43 H 9.720787 11.144216 13.114239 11.544325 9.240887 44 H 6.057825 7.089697 9.035815 8.288309 6.108096 45 H 4.862743 5.513394 7.320680 6.657478 4.598196 46 H 5.800478 6.886163 8.469142 6.398776 4.061229 47 H 5.352202 6.962526 8.868292 7.552950 5.162334 48 H 6.692197 8.111071 9.929696 8.105338 5.719445 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490854 6.388980 6.052360 4.763450 4.409807 47 H 4.893708 6.871957 5.985336 4.911933 4.828101 48 H 3.557461 5.133456 4.547525 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713411178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3510 3432. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000514 0.000000057 2 9 0.000000289 0.000000920 0.000000501 3 9 -0.000000116 0.000000533 0.000000005 4 8 -0.000000124 0.000000041 -0.000000070 5 7 0.000000569 -0.000000103 0.000000338 6 7 0.000000587 -0.000000377 0.000000479 7 7 0.000000776 -0.000000359 0.000000437 8 7 -0.000000161 -0.000000112 -0.000000071 9 7 -0.000000567 -0.000001780 -0.000000999 10 6 0.000000577 -0.000000673 0.000000486 11 6 0.000000665 0.000000098 0.000000480 12 6 0.000000261 0.000000030 0.000000355 13 6 0.000000099 0.000000423 0.000000045 14 6 -0.000000102 0.000000457 0.000000098 15 6 -0.000000365 0.000000691 -0.000000158 16 6 -0.000000282 0.000000403 -0.000000132 17 6 0.000000015 0.000000078 -0.000000086 18 6 -0.000000179 -0.000000193 -0.000000037 19 6 -0.000000073 -0.000001728 -0.000000478 20 6 -0.000000241 -0.000000494 -0.000000365 21 6 -0.000000129 -0.000000633 -0.000000481 22 6 -0.000000399 -0.000000909 -0.000000405 23 6 -0.000000559 -0.000001092 -0.000000722 24 6 -0.000000440 -0.000001018 -0.000000938 25 6 -0.000000500 -0.000000662 -0.000000461 26 6 0.000000082 0.000000523 0.000000161 27 6 -0.000000165 0.000000478 0.000000162 28 6 -0.000000004 0.000000586 0.000000224 29 6 0.000000084 0.000000942 0.000000308 30 6 0.000000152 0.000001026 0.000000509 31 6 0.000000351 0.000000717 0.000000470 32 1 0.000000700 -0.000000837 0.000000356 33 1 0.000000741 0.000000190 0.000000669 34 1 -0.000000113 -0.000000108 -0.000000130 35 1 0.000000018 0.000000716 0.000000230 36 1 -0.000000098 0.000000044 -0.000000079 37 1 -0.000000029 -0.000000527 -0.000000203 38 1 -0.000000132 -0.000001134 -0.000000461 39 1 -0.000000521 -0.000001200 -0.000000761 40 1 -0.000000435 -0.000000573 -0.000000492 41 1 -0.000000137 0.000000207 -0.000000080 42 1 0.000000101 0.000001081 0.000000367 43 1 0.000000298 0.000001252 0.000000596 44 1 0.000000533 0.000000357 0.000000532 45 1 0.000000388 0.000000027 0.000000298 46 1 -0.000000540 0.000000483 -0.000000304 47 1 -0.000000514 0.000000837 -0.000000196 48 1 -0.000000398 0.000000860 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000097 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 125 DE= -7.73D-11 DEPred=-1.26D-11 R= 6.16D+00 Trust test= 6.16D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00249 0.00306 0.00386 0.00607 Eigenvalues --- 0.00866 0.01004 0.01176 0.01578 0.01658 Eigenvalues --- 0.01823 0.01966 0.02067 0.02119 0.02131 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02245 0.02261 0.02265 0.02279 Eigenvalues --- 0.02294 0.02301 0.02334 0.02349 0.02467 Eigenvalues --- 0.02514 0.02775 0.03109 0.03312 0.04374 Eigenvalues --- 0.04742 0.05029 0.05185 0.05477 0.05539 Eigenvalues --- 0.05614 0.05972 0.06737 0.06769 0.07266 Eigenvalues --- 0.07918 0.08502 0.08629 0.09577 0.12560 Eigenvalues --- 0.15324 0.15649 0.15747 0.15810 0.15975 Eigenvalues --- 0.15989 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16027 0.16056 0.16221 0.17266 0.18009 Eigenvalues --- 0.19054 0.19448 0.21296 0.22029 0.22174 Eigenvalues --- 0.22758 0.22863 0.23201 0.23251 0.23725 Eigenvalues --- 0.24136 0.24203 0.24502 0.24804 0.24998 Eigenvalues --- 0.25059 0.25242 0.25788 0.26211 0.26920 Eigenvalues --- 0.28358 0.29232 0.29557 0.30244 0.31255 Eigenvalues --- 0.32568 0.33270 0.34184 0.34583 0.34667 Eigenvalues --- 0.34732 0.34946 0.35076 0.35147 0.35505 Eigenvalues --- 0.35543 0.35579 0.35602 0.35609 0.35699 Eigenvalues --- 0.35853 0.36009 0.36065 0.36388 0.36592 Eigenvalues --- 0.38729 0.40584 0.41352 0.42752 0.43189 Eigenvalues --- 0.43428 0.43921 0.45960 0.46114 0.46616 Eigenvalues --- 0.47253 0.47311 0.47539 0.47935 0.48273 Eigenvalues --- 0.48529 0.48716 0.50330 0.51759 0.52268 Eigenvalues --- 0.52799 0.53069 0.54151 0.55634 0.59982 Eigenvalues --- 0.64228 0.67085 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.53222035D-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: 0.27300 0.72700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 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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=-4.755286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926603 6.672200 2 9 0 -1.993580 10.817238 2.821826 3 9 0 2.363542 9.382184 -0.058461 4 8 0 1.085031 8.419799 4.465501 5 7 0 1.126386 11.195090 5.090717 6 7 0 2.138362 10.916545 5.943563 7 7 0 2.709312 12.614135 4.570790 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767686 4.254618 11.992266 10 6 0 3.059550 11.790706 5.592830 11 6 0 1.488259 12.206432 4.283102 12 6 0 -0.102295 10.427912 5.114145 13 6 0 -0.055354 9.191511 4.177612 14 6 0 -1.350359 8.337798 4.372576 15 6 0 -1.366092 7.115841 3.443475 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193304 7.229903 8.033603 18 6 0 -0.873912 7.013869 7.765440 19 6 0 2.984734 4.723053 11.280287 20 6 0 0.121515 6.431386 8.682719 21 6 0 -0.114396 6.372636 10.060454 22 6 0 0.817957 5.811169 10.914694 23 6 0 2.013823 5.303014 10.398433 24 6 0 2.264746 5.363693 9.025162 25 6 0 1.323231 5.924333 8.178948 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176737 9.297966 1.963412 28 6 0 1.279855 9.738289 0.655710 29 6 0 0.315431 10.527903 0.056545 30 6 0 -0.796428 10.886758 0.807888 31 6 0 -0.896781 10.445713 2.113907 32 1 0 4.015550 11.841470 6.094879 33 1 0 0.838750 12.610020 3.519895 34 1 0 0.919198 7.979476 5.321644 35 1 0 -2.207798 8.972044 4.139015 36 1 0 -2.743520 7.004432 8.934293 37 1 0 -1.027613 6.783559 10.475240 38 1 0 0.628510 5.771657 11.980929 39 1 0 3.192409 4.969860 8.626557 40 1 0 1.512493 5.966258 7.113618 41 1 0 1.953120 8.681995 2.395795 42 1 0 0.435093 10.851224 -0.970230 43 1 0 -1.586108 11.502908 0.395105 44 1 0 -0.929107 11.081866 4.838008 45 1 0 -0.242582 10.104492 6.144838 46 1 0 -0.482453 6.499392 3.616576 47 1 0 -2.255725 6.510055 3.627332 48 1 0 -1.374942 7.425209 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798647 0.000000 5 N 5.479494 3.876188 5.597430 2.845145 0.000000 6 N 5.970033 5.179580 6.199135 3.086732 1.352415 7 N 7.663364 5.329625 5.656415 4.499092 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372242 9 N 9.342498 12.663220 13.171317 9.010969 10.137948 10 C 7.248492 5.844674 6.182435 4.066031 2.084225 11 C 6.630724 4.023479 5.252778 3.812408 1.343877 12 C 4.117050 2.997209 5.824925 2.421363 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698405 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330204 9.533031 4.989458 5.950096 18 C 2.540229 6.337080 8.792238 4.087015 5.351443 19 C 8.188027 11.552846 12.274388 7.982237 9.146119 20 C 3.985085 7.619671 9.494321 4.760995 6.050217 21 C 4.700177 8.699629 10.843892 6.077253 7.035189 22 C 6.072748 9.922700 11.642642 6.961923 7.937282 23 C 6.758696 10.191708 11.229807 6.765847 7.979722 24 C 6.291633 9.292785 9.933289 5.614447 7.126072 25 C 4.977397 7.977501 8.994104 4.480377 6.112021 26 C 5.272500 2.370360 3.620481 2.359772 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142536 30 C 6.921643 2.343918 3.605512 4.796239 4.704776 31 C 5.608277 1.357258 4.059555 3.682649 3.676435 32 H 8.034943 6.918928 6.829408 4.790683 3.126245 33 H 6.814260 3.423954 5.054557 4.302647 2.133599 34 H 4.124316 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277195 6.219660 3.354741 4.118794 36 H 2.454007 7.243076 10.611570 6.052369 6.878289 37 H 4.423933 8.705079 11.367130 6.577044 7.286591 38 H 6.769691 10.780650 12.688308 7.981398 8.782740 39 H 7.115331 9.735564 9.776766 5.801509 7.451450 40 H 4.919004 7.365054 7.989465 3.635259 5.619777 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109927 43 H 7.357137 2.554438 4.505876 5.762696 5.431497 44 H 4.185129 2.295238 6.140510 3.358886 2.074062 45 H 3.535581 3.823141 6.767166 2.724136 2.043196 46 H 4.195039 4.643160 5.469559 2.620237 5.177938 47 H 3.434908 4.389691 6.570527 3.938311 5.960682 48 H 4.593043 3.474048 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144548 11.228534 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911955 0.000000 11 C 2.200812 1.319075 5.662724 11.307446 2.087384 12 C 2.438696 3.602768 3.364977 10.019723 3.476148 13 C 3.302532 4.417276 2.968440 10.002868 4.296660 14 C 4.614011 5.899768 2.476770 10.046214 5.732267 15 C 5.742559 6.936208 3.180522 10.374204 6.786781 16 C 4.724140 6.439214 1.300447 8.885829 5.993802 17 C 6.059944 8.063292 2.302774 7.749628 7.372298 18 C 5.255845 7.376195 1.381629 6.857402 6.558241 19 C 8.219264 10.361581 6.488546 1.157307 9.072182 20 C 5.629147 7.863271 2.467350 5.383864 6.848487 21 C 6.532290 8.778726 3.729625 4.825812 7.706431 22 C 7.247101 9.492243 4.874524 3.504984 8.312752 23 C 7.167503 9.375373 5.086739 2.591423 8.141100 24 C 6.351880 8.521030 4.254074 3.506078 7.329332 25 C 5.530241 7.726155 2.875812 4.827494 6.642074 26 C 4.028889 4.377163 4.428328 11.341604 4.662747 27 C 4.402967 4.488227 5.190649 11.520689 4.788675 28 C 5.485135 5.063762 6.536612 12.836567 5.635147 29 C 6.175038 5.519188 7.206667 13.918822 6.306767 30 C 5.915153 5.425263 6.682980 13.780665 6.211389 31 C 4.909180 4.872601 5.357297 12.556628 5.437322 32 H 2.098146 2.150840 6.352812 9.612541 1.081002 33 H 3.229708 2.145554 6.158304 12.254488 3.146472 34 H 3.240296 5.024774 1.926592 8.153873 4.379512 35 H 5.091815 6.134267 3.316793 10.937736 6.148446 36 H 6.934108 8.957806 3.345121 7.701200 8.231003 37 H 6.902250 9.100700 4.065604 5.629547 8.100268 38 H 8.074608 10.298514 5.830889 3.486540 9.107508 39 H 6.608519 8.667038 4.894245 3.488626 7.466263 40 H 5.125044 7.217521 2.531494 5.640640 6.215334 41 H 4.196925 4.556770 4.942401 10.723179 4.594486 42 H 7.120809 6.243623 8.279354 14.921383 7.130508 43 H 6.708270 6.092767 7.438250 14.686557 6.977199 44 H 3.264804 3.956936 4.075654 10.947812 4.120872 45 H 2.523655 4.182059 2.755788 9.192153 3.748614 46 H 5.638686 6.963330 3.005650 9.656856 6.667036 47 H 6.640035 7.924739 3.473636 10.551805 7.746005 48 H 6.091837 6.952067 4.187235 11.338757 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237818 4.808620 4.825702 3.916773 4.665466 18 C 6.683505 4.390951 4.276057 3.673052 4.351094 19 C 10.353791 8.949663 8.925090 8.920531 9.277432 20 C 7.387542 5.362558 5.286356 4.937423 5.489183 21 C 8.365373 6.396201 6.523601 6.143405 6.775213 22 C 9.237246 7.470445 7.587994 7.340623 7.892487 23 C 9.237460 7.659389 7.622369 7.539137 7.942393 24 C 8.361407 6.822407 6.598014 6.600063 6.885363 25 C 7.393891 5.630930 5.346554 5.240359 5.574662 26 C 3.312230 2.515427 1.525467 2.537261 2.998428 27 C 3.733253 3.583269 2.536151 3.621078 3.663090 28 C 4.392395 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075806 4.348174 5.118548 5.093228 30 C 4.363307 4.385911 3.844229 4.417130 4.635801 31 C 3.673412 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594192 4.875565 5.920571 34 H 4.389711 2.661079 1.930696 2.485962 3.081547 35 H 4.913539 2.739266 2.163948 1.091797 2.153539 36 H 8.161025 5.769733 5.885198 4.952578 5.662050 37 H 8.606958 6.548195 6.812021 6.305738 7.047744 38 H 10.069858 8.328716 8.547211 8.269705 8.869802 39 H 8.610325 7.278904 6.939986 7.076447 7.228382 40 H 6.852166 5.148960 4.634709 4.618812 4.803930 41 H 4.024882 3.829149 2.732846 3.865114 3.816757 42 H 5.526594 6.122711 5.430972 6.168527 6.056248 43 H 5.006316 5.062278 4.689683 5.088593 5.346711 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074395 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871850 8.758437 29 C 6.575978 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217957 7.963215 12.726334 9.094280 31 C 4.530913 6.860409 6.611951 11.482052 7.765375 32 H 6.779003 7.973398 7.071304 8.866956 7.150485 33 H 5.740633 7.649351 7.230129 11.270899 8.083606 34 H 2.445983 4.195742 3.181160 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401413 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054424 9.630716 13.933065 10.621333 43 H 6.510205 8.773478 8.659130 13.614192 9.865133 44 H 3.389481 5.162136 5.012136 9.861826 6.124751 45 H 2.567876 3.954240 3.546389 8.108531 4.479410 46 H 2.769444 4.792786 4.198928 8.597048 5.102471 47 H 2.685321 4.465121 4.391716 9.445819 5.586984 48 H 3.436884 5.698998 5.407386 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073290 9.029014 7.928273 6.721076 27 C 8.705554 9.613112 9.370696 8.156627 7.073595 28 C 10.085671 10.994652 10.729912 9.494988 8.434883 29 C 10.841088 11.849030 11.710621 10.531143 9.390524 30 C 10.317579 11.424332 11.447894 10.363330 9.135160 31 C 8.963799 10.093225 10.176068 9.142627 7.883912 32 H 7.917726 8.355822 8.079536 7.322121 6.826745 33 H 9.088033 10.045290 10.103832 9.211442 8.163327 34 H 5.109459 5.999501 5.842555 4.729573 3.542745 35 H 6.797257 8.065739 8.394295 7.543094 6.170719 36 H 2.929112 4.246172 5.260308 5.270959 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686968 7.420022 6.437882 42 H 11.917872 12.915113 12.748392 11.548526 10.429310 43 H 11.041042 12.199884 12.307102 11.269290 10.008645 44 H 7.079163 8.231561 8.542500 7.773703 6.544850 45 H 5.410658 6.504528 6.799899 6.087538 4.905416 46 H 6.455626 7.444948 7.325046 6.171686 4.940286 47 H 6.781536 7.939874 8.095295 7.133398 5.819725 48 H 7.837386 8.942268 8.944806 7.837667 6.554624 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441424 7.202625 7.212411 33 H 3.159426 3.675129 4.079824 4.074784 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214233 37 H 8.332928 9.145087 10.510851 11.152268 10.504636 38 H 10.048675 10.634192 12.017445 12.841760 12.370592 39 H 8.152601 8.197130 9.483152 10.611971 10.585466 40 H 5.907120 6.143096 7.482440 8.487864 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010019 4.969377 0.000000 35 H 2.826929 7.126645 4.785356 3.487392 0.000000 36 H 7.859423 8.783179 8.577353 5.236167 5.210872 37 H 9.129095 8.378754 9.263249 5.637361 6.806618 38 H 11.024130 9.108252 10.881015 7.021755 8.932118 39 H 9.440395 7.369259 9.486292 5.014751 8.081939 40 H 7.132127 6.466934 7.583425 2.759749 5.632368 41 H 3.363346 5.283854 4.234949 3.181685 4.520639 42 H 3.383818 7.982231 4.839165 6.933178 6.051493 43 H 2.132396 7.998788 4.107304 6.554534 4.561648 44 H 2.797581 5.158134 2.682907 3.643482 2.564175 45 H 4.097904 4.599051 3.786460 2.557943 3.027844 46 H 4.243011 7.410250 6.252575 2.657542 3.060027 47 H 4.430191 8.593116 6.840825 3.887161 2.515055 48 H 3.071198 7.888897 5.748346 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818517 10.104427 7.357865 5.461431 42 H 11.090580 12.234548 13.913012 11.588422 9.506433 43 H 9.720783 11.144204 13.114232 11.544338 9.240900 44 H 6.057815 7.089678 9.035808 8.288342 6.108130 45 H 4.862728 5.513370 7.320670 6.657517 4.598238 46 H 5.800484 6.886162 8.469134 6.398749 4.061200 47 H 5.352214 6.962536 8.868293 7.552921 5.162302 48 H 6.692203 8.111071 9.929691 8.105318 5.719424 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970750 4.510910 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388984 6.052364 4.763452 4.409807 47 H 4.893708 6.871959 5.985337 4.911935 4.828100 48 H 3.557459 5.133458 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714153835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000008 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3115 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2836 2412. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000448 0.000000118 2 9 0.000000321 0.000000925 0.000000520 3 9 -0.000000161 0.000000525 0.000000045 4 8 -0.000000070 0.000000012 -0.000000101 5 7 0.000000576 -0.000000120 0.000000412 6 7 0.000000441 -0.000000517 0.000000289 7 7 0.000000796 -0.000000363 0.000000557 8 7 -0.000000196 0.000000028 -0.000000151 9 7 -0.000000488 -0.000001801 -0.000000922 10 6 0.000000669 -0.000000495 0.000000336 11 6 0.000000634 -0.000000021 0.000000620 12 6 0.000000435 0.000000235 0.000000368 13 6 0.000000041 0.000000207 0.000000210 14 6 -0.000000091 0.000000565 0.000000033 15 6 -0.000000430 0.000000673 -0.000000146 16 6 0.000000016 0.000000246 0.000000070 17 6 -0.000000124 0.000000069 -0.000000069 18 6 -0.000000180 -0.000000121 -0.000000261 19 6 -0.000000456 -0.000001523 -0.000000816 20 6 -0.000000237 -0.000000510 -0.000000340 21 6 -0.000000181 -0.000000714 -0.000000309 22 6 -0.000000251 -0.000001038 -0.000000494 23 6 -0.000000344 -0.000001185 -0.000000668 24 6 -0.000000426 -0.000000984 -0.000000615 25 6 -0.000000349 -0.000000647 -0.000000507 26 6 0.000000096 0.000000508 0.000000224 27 6 0.000000008 0.000000398 0.000000047 28 6 -0.000000048 0.000000652 0.000000102 29 6 0.000000099 0.000000907 0.000000377 30 6 0.000000245 0.000001014 0.000000446 31 6 0.000000108 0.000000883 0.000000350 32 1 0.000000713 -0.000000873 0.000000357 33 1 0.000000716 0.000000242 0.000000669 34 1 -0.000000144 -0.000000077 -0.000000132 35 1 0.000000021 0.000000760 0.000000222 36 1 -0.000000116 0.000000034 -0.000000083 37 1 -0.000000066 -0.000000598 -0.000000220 38 1 -0.000000189 -0.000001183 -0.000000485 39 1 -0.000000535 -0.000001098 -0.000000768 40 1 -0.000000416 -0.000000509 -0.000000496 41 1 -0.000000147 0.000000183 -0.000000051 42 1 0.000000101 0.000001071 0.000000400 43 1 0.000000316 0.000001250 0.000000631 44 1 0.000000481 0.000000357 0.000000509 45 1 0.000000344 -0.000000008 0.000000301 46 1 -0.000000503 0.000000481 -0.000000289 47 1 -0.000000511 0.000000843 -0.000000191 48 1 -0.000000402 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 126 DE= 3.59D-11 DEPred=-4.76D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00291 0.00367 0.00424 0.00635 Eigenvalues --- 0.00866 0.01013 0.01161 0.01592 0.01653 Eigenvalues --- 0.01823 0.01965 0.02072 0.02119 0.02130 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02244 0.02262 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02334 0.02366 0.02468 Eigenvalues --- 0.02515 0.02772 0.03106 0.03312 0.04378 Eigenvalues --- 0.04736 0.05070 0.05185 0.05464 0.05537 Eigenvalues --- 0.05613 0.05978 0.06735 0.06788 0.07312 Eigenvalues --- 0.07382 0.08496 0.08616 0.09570 0.12530 Eigenvalues --- 0.15312 0.15537 0.15747 0.15808 0.15973 Eigenvalues --- 0.15986 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16025 0.16053 0.16221 0.17275 0.17941 Eigenvalues --- 0.19027 0.19447 0.21333 0.22027 0.22125 Eigenvalues --- 0.22763 0.22936 0.23179 0.23257 0.23725 Eigenvalues --- 0.24130 0.24142 0.24519 0.24820 0.24998 Eigenvalues --- 0.25064 0.25249 0.25788 0.26191 0.26918 Eigenvalues --- 0.28191 0.29214 0.29560 0.30248 0.30997 Eigenvalues --- 0.32557 0.33272 0.34183 0.34577 0.34660 Eigenvalues --- 0.34731 0.34931 0.34977 0.35126 0.35497 Eigenvalues --- 0.35538 0.35578 0.35599 0.35608 0.35683 Eigenvalues --- 0.35850 0.35987 0.36053 0.36382 0.36593 Eigenvalues --- 0.38655 0.40595 0.41260 0.42718 0.43189 Eigenvalues --- 0.43409 0.43783 0.45929 0.46085 0.46576 Eigenvalues --- 0.47230 0.47270 0.47539 0.47795 0.48183 Eigenvalues --- 0.48523 0.48707 0.50079 0.51535 0.52262 Eigenvalues --- 0.52701 0.53002 0.54054 0.55635 0.59901 Eigenvalues --- 0.64153 0.67079 1.30801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.02060123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44237709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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-0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000023 0.000004 NO Predicted change in Energy=-1.106497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926581 6.672193 2 9 0 -1.993573 10.817251 2.821835 3 9 0 2.363531 9.382174 -0.058468 4 8 0 1.085028 8.419787 4.465495 5 7 0 1.126399 11.195081 5.090715 6 7 0 2.138383 10.916524 5.943547 7 7 0 2.709323 12.614127 4.570785 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767691 4.254648 11.992279 10 6 0 3.059569 11.790687 5.592812 11 6 0 1.488264 12.206430 4.283107 12 6 0 -0.102284 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476986 7.878973 5.802320 17 6 0 -2.193312 7.229882 8.033596 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984737 4.723076 11.280297 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114414 6.372608 10.060452 22 6 0 0.817940 5.811148 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264764 5.363737 9.025173 25 6 0 1.323247 5.924369 8.178957 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963409 28 6 0 1.279849 9.738284 0.655707 29 6 0 0.315428 10.527906 0.056547 30 6 0 -0.796427 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113911 32 1 0 4.015575 11.841443 6.094851 33 1 0 0.838748 12.610028 3.519911 34 1 0 0.919196 7.979469 5.321640 35 1 0 -2.207798 8.972055 4.139022 36 1 0 -2.743530 7.004402 8.934282 37 1 0 -1.027646 6.783502 10.475233 38 1 0 0.628480 5.771614 11.980926 39 1 0 3.192442 4.969932 8.626574 40 1 0 1.512522 5.966316 7.113630 41 1 0 1.953112 8.681983 2.395788 42 1 0 0.435090 10.851228 -0.970228 43 1 0 -1.586103 11.502922 0.395114 44 1 0 -0.929095 11.081864 4.838016 45 1 0 -0.242567 10.104484 6.144841 46 1 0 -0.482471 6.499394 3.616565 47 1 0 -2.255743 6.510068 3.627331 48 1 0 -1.374962 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479515 3.876184 5.597430 2.845148 0.000000 6 N 5.970060 5.179576 6.199122 3.086729 1.352415 7 N 7.663385 5.329617 5.656419 4.499101 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372236 9 N 9.342498 12.663213 13.171321 9.010968 10.137929 10 C 7.248518 5.844668 6.182425 4.066033 2.084225 11 C 6.630742 4.023472 5.252789 3.812419 1.343877 12 C 4.117069 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870169 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698392 3.805327 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939982 4.275578 17 C 1.718592 6.330211 9.533031 4.989462 5.950112 18 C 2.540229 6.337082 8.792239 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982237 9.146102 20 C 3.985085 7.619670 9.494323 4.760997 6.050213 21 C 4.700176 8.699635 10.843903 6.077265 7.035207 22 C 6.072747 9.922703 11.642653 6.961933 7.937292 23 C 6.758697 10.191704 11.229811 6.765847 7.979708 24 C 6.291634 9.292774 9.933284 5.614435 7.126037 25 C 4.977399 7.977490 8.994097 4.480364 6.111987 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834296 3.614143 2.349607 4.947249 5.142533 30 C 6.921649 2.343918 3.605512 4.796239 4.704772 31 C 5.608284 1.357258 4.059555 3.682649 3.676432 32 H 8.034971 6.918921 6.829392 4.790683 3.126245 33 H 6.814273 3.423946 5.054583 4.302662 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243084 10.611571 6.052374 6.878310 37 H 4.423931 8.705092 11.367147 6.577064 7.286629 38 H 6.769689 10.780656 12.688323 7.981413 8.782763 39 H 7.115333 9.735547 9.776754 5.801489 7.451396 40 H 4.919008 7.365037 7.989449 3.635229 5.619721 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357144 2.554438 4.505876 5.762696 5.431492 44 H 4.185146 2.295239 6.140513 3.358886 2.074061 45 H 3.535606 3.823143 6.767165 2.724136 2.043197 46 H 4.195027 4.643157 5.469554 2.620237 5.177940 47 H 3.434886 4.389690 6.570525 3.938311 5.960682 48 H 4.593031 3.474045 4.882168 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426930 0.000000 9 N 9.144528 11.228517 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911937 0.000000 11 C 2.200812 1.319075 5.662720 11.307430 2.087384 12 C 2.438696 3.602767 3.364969 10.019706 3.476148 13 C 3.302528 4.417278 2.968437 10.002863 4.296658 14 C 4.614011 5.899769 2.476771 10.046217 5.732267 15 C 5.742557 6.936211 3.180531 10.374222 6.786781 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059968 8.063311 2.302774 7.749629 7.372322 18 C 5.255854 7.376203 1.381629 6.857402 6.558251 19 C 8.219246 10.361568 6.488547 1.157307 9.072166 20 C 5.629147 7.863272 2.467351 5.383864 6.848490 21 C 6.532317 8.778752 3.729627 4.825811 7.706461 22 C 7.247119 9.492262 4.874526 3.504984 8.312774 23 C 7.167490 9.375363 5.086740 2.591423 8.141090 24 C 6.351837 8.520995 4.254074 3.506079 7.329290 25 C 5.530200 7.726123 2.875811 4.827494 6.642036 26 C 4.028881 4.377163 4.428327 11.341601 4.662740 27 C 4.402957 4.488230 5.190649 11.520690 4.788668 28 C 5.485124 5.063763 6.536613 12.836568 5.635137 29 C 6.175027 5.519184 7.206667 13.918821 6.306755 30 C 5.915144 5.425256 6.682980 13.780662 6.211379 31 C 4.909172 4.872595 5.357296 12.556624 5.437313 32 H 2.098146 2.150840 6.352811 9.612521 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240290 5.024778 1.926592 8.153872 4.379511 35 H 5.091814 6.134263 3.316792 10.937735 6.148443 36 H 6.934138 8.957830 3.345121 7.701200 8.231033 37 H 6.902303 9.100748 4.065608 5.629547 8.100325 38 H 8.074642 10.298547 5.830892 3.486539 9.107548 39 H 6.608451 8.666979 4.894243 3.488627 7.466194 40 H 5.124974 7.217464 2.531491 5.640639 6.215267 41 H 4.196914 4.556777 4.942401 10.723182 4.594480 42 H 7.120797 6.243619 8.279354 14.921383 7.130496 43 H 6.708262 6.092757 7.438249 14.686553 6.977188 44 H 3.264806 3.956933 4.075645 10.947792 4.120872 45 H 2.523659 4.182059 2.755778 9.192132 3.748616 46 H 5.638684 6.963335 3.005663 9.656881 6.667037 47 H 6.640035 7.924741 3.473646 10.551826 7.746006 48 H 6.091834 6.952069 4.187244 11.338777 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976650 2.526551 1.506891 2.481697 17 C 7.237832 4.808632 4.825708 3.916773 4.665460 18 C 6.683509 4.390951 4.276058 3.673053 4.351098 19 C 10.353777 8.949647 8.925086 8.920534 9.277449 20 C 7.387540 5.362552 5.286355 4.937425 5.489192 21 C 8.365391 6.396210 6.523609 6.143408 6.775218 22 C 9.237257 7.470449 7.588000 7.340627 7.892495 23 C 9.237449 7.659375 7.622366 7.539139 7.942409 24 C 8.361375 6.822378 6.598001 6.600064 6.885385 25 C 7.393861 5.630901 5.346540 5.240360 5.574682 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583269 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363305 4.385911 3.844229 4.417130 4.635798 31 C 3.673410 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222109 6.635888 7.636987 33 H 1.080384 2.861605 3.594200 4.875567 5.920577 34 H 4.389715 2.661075 1.930695 2.485964 3.081554 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161042 5.769748 5.885204 4.952577 5.662042 37 H 8.606996 6.548222 6.812038 6.305743 7.047743 38 H 10.069881 8.328728 8.547222 8.269710 8.869807 39 H 8.610275 7.278862 6.939966 7.076447 7.228408 40 H 6.852115 5.148914 4.634684 4.618812 4.803957 41 H 4.024896 3.829149 2.732845 3.865113 3.816757 42 H 5.526597 6.122712 5.430973 6.168526 6.056245 43 H 5.006311 5.062279 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226702 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074401 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381049 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914868 9.551437 30 C 5.869777 8.217961 7.963217 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779010 7.973425 7.071317 8.866940 7.150490 33 H 5.740635 7.649360 7.230130 11.270885 8.083603 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510207 8.773482 8.659131 13.614188 9.865133 44 H 3.389480 5.162146 5.012133 9.861808 6.124742 45 H 2.567880 3.954255 3.546389 8.108511 4.479400 46 H 2.769445 4.792782 4.198935 8.597071 5.102485 47 H 2.685320 4.465110 4.391718 9.445839 5.586993 48 H 3.436883 5.698993 5.407390 10.257712 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029013 7.928263 6.721065 27 C 8.705564 9.613121 9.370697 8.156619 7.073586 28 C 10.085681 10.994661 10.729914 9.494982 8.434875 29 C 10.841097 11.849037 11.710621 10.531135 9.390516 30 C 10.317587 11.424338 11.447892 10.363321 9.135151 31 C 8.963807 10.093230 10.176065 9.142617 7.883902 32 H 7.917762 8.355850 8.079526 7.322076 6.826705 33 H 9.088046 10.045298 10.103821 9.211414 8.163301 34 H 5.109470 5.999510 5.842554 4.729562 3.542732 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686970 7.420015 6.437873 42 H 11.917881 12.915121 12.748393 11.548519 10.429302 43 H 11.041048 12.199889 12.307100 11.269281 10.008636 44 H 7.079169 8.231561 8.542484 7.773673 6.544821 45 H 5.410668 6.504530 6.799881 6.087504 4.905381 46 H 6.455635 7.444961 7.325068 6.171715 4.940313 47 H 6.781536 7.939879 8.095312 7.133426 5.819752 48 H 7.837392 8.942278 8.944822 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621134 6.441409 7.202609 7.212398 33 H 3.159438 3.675150 4.079846 4.074800 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332944 9.145104 10.510868 11.152283 10.504651 38 H 10.048687 10.634206 12.017459 12.841773 12.370602 39 H 8.152584 8.197114 9.483138 10.611957 10.585450 40 H 5.907100 6.143076 7.482423 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649363 4.728938 5.435005 5.218835 47 H 4.008404 4.724708 5.634921 5.958561 5.406878 48 H 2.672289 3.194736 3.928175 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010016 4.969384 0.000000 35 H 2.826931 7.126642 4.785352 3.487392 0.000000 36 H 7.859429 8.783213 8.577364 5.236172 5.210872 37 H 9.129111 8.378818 9.263278 5.637379 6.806620 38 H 11.024140 9.108299 10.881033 7.021768 8.932119 39 H 9.440378 7.369181 9.486250 5.014732 8.081936 40 H 7.132109 6.466862 7.583383 2.759719 5.632365 41 H 3.363347 5.283844 4.234973 3.181685 4.520639 42 H 3.383818 7.982214 4.839180 6.933179 6.051495 43 H 2.132395 7.998775 4.107304 6.554534 4.561650 44 H 2.797583 5.158135 2.682900 3.643478 2.564171 45 H 4.097905 4.599055 3.786456 2.557937 3.027843 46 H 4.243007 7.410250 6.252584 2.657551 3.060027 47 H 4.430190 8.593117 6.840828 3.887167 2.515056 48 H 3.071195 7.888894 5.748353 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818536 10.104442 7.357849 5.461410 42 H 11.090582 12.234564 13.913025 11.588409 9.506418 43 H 9.720788 11.144218 13.114241 11.544322 9.240885 44 H 6.057827 7.089700 9.035815 8.288302 6.108089 45 H 4.862746 5.513398 7.320681 6.657470 4.598187 46 H 5.800478 6.886164 8.469144 6.398783 4.061236 47 H 5.352199 6.962524 8.868292 7.552957 5.162341 48 H 6.692196 8.111071 9.929697 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388978 6.052359 4.763450 4.409808 47 H 4.893708 6.871957 5.985336 4.911933 4.828101 48 H 3.557461 5.133456 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713131295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000003 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 0.000000502 0.000000037 2 9 0.000000313 0.000000906 0.000000506 3 9 -0.000000101 0.000000533 -0.000000012 4 8 -0.000000119 0.000000039 -0.000000001 5 7 0.000000466 -0.000000071 0.000000391 6 7 0.000000653 -0.000000328 0.000000391 7 7 0.000000765 -0.000000311 0.000000540 8 7 -0.000000103 -0.000000092 -0.000000200 9 7 -0.000000431 -0.000001867 -0.000000877 10 6 0.000000627 -0.000000700 0.000000516 11 6 0.000000741 0.000000002 0.000000410 12 6 0.000000222 -0.000000022 0.000000329 13 6 0.000000104 0.000000459 -0.000000026 14 6 -0.000000115 0.000000441 0.000000163 15 6 -0.000000348 0.000000715 -0.000000138 16 6 -0.000000461 0.000000484 -0.000000235 17 6 -0.000000095 0.000000111 -0.000000104 18 6 -0.000000219 -0.000000228 0.000000100 19 6 -0.000000570 -0.000001425 -0.000000927 20 6 -0.000000223 -0.000000492 -0.000000354 21 6 -0.000000124 -0.000000641 -0.000000377 22 6 -0.000000099 -0.000001033 -0.000000507 23 6 -0.000000403 -0.000001187 -0.000000573 24 6 -0.000000471 -0.000001053 -0.000000616 25 6 -0.000000387 -0.000000726 -0.000000465 26 6 0.000000045 0.000000546 0.000000142 27 6 -0.000000189 0.000000491 0.000000185 28 6 0.000000009 0.000000561 0.000000271 29 6 0.000000082 0.000000960 0.000000265 30 6 0.000000128 0.000001032 0.000000523 31 6 0.000000378 0.000000676 0.000000531 32 1 0.000000695 -0.000000822 0.000000348 33 1 0.000000729 0.000000189 0.000000657 34 1 -0.000000067 -0.000000121 -0.000000123 35 1 0.000000017 0.000000691 0.000000232 36 1 -0.000000081 0.000000036 -0.000000072 37 1 -0.000000054 -0.000000510 -0.000000211 38 1 -0.000000160 -0.000001116 -0.000000507 39 1 -0.000000573 -0.000001176 -0.000000780 40 1 -0.000000447 -0.000000562 -0.000000536 41 1 -0.000000142 0.000000219 -0.000000095 42 1 0.000000099 0.000001083 0.000000360 43 1 0.000000294 0.000001255 0.000000587 44 1 0.000000507 0.000000364 0.000000517 45 1 0.000000398 0.000000029 0.000000303 46 1 -0.000000549 0.000000477 -0.000000314 47 1 -0.000000518 0.000000829 -0.000000200 48 1 -0.000000397 0.000000854 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000103 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 127 DE= -1.14D-11 DEPred=-1.11D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00250 0.00305 0.00387 0.00614 Eigenvalues --- 0.00866 0.01004 0.01183 0.01581 0.01660 Eigenvalues --- 0.01823 0.01966 0.02071 0.02120 0.02133 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02261 0.02265 0.02280 Eigenvalues --- 0.02294 0.02301 0.02334 0.02351 0.02467 Eigenvalues --- 0.02514 0.02778 0.03120 0.03312 0.04378 Eigenvalues --- 0.04747 0.05029 0.05185 0.05482 0.05540 Eigenvalues --- 0.05615 0.05973 0.06738 0.06769 0.07257 Eigenvalues --- 0.08130 0.08507 0.08652 0.09587 0.12573 Eigenvalues --- 0.15327 0.15683 0.15747 0.15820 0.15974 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16028 0.16063 0.16226 0.17265 0.18021 Eigenvalues --- 0.19085 0.19450 0.21311 0.22029 0.22197 Eigenvalues --- 0.22746 0.22842 0.23216 0.23249 0.23725 Eigenvalues --- 0.24136 0.24194 0.24510 0.24804 0.24998 Eigenvalues --- 0.25060 0.25242 0.25789 0.26223 0.26927 Eigenvalues --- 0.28416 0.29236 0.29561 0.30236 0.31262 Eigenvalues --- 0.32568 0.33270 0.34183 0.34583 0.34669 Eigenvalues --- 0.34734 0.34946 0.35080 0.35160 0.35500 Eigenvalues --- 0.35542 0.35578 0.35600 0.35609 0.35699 Eigenvalues --- 0.35853 0.36007 0.36070 0.36389 0.36594 Eigenvalues --- 0.38730 0.40555 0.41540 0.42728 0.43309 Eigenvalues --- 0.43413 0.44115 0.45932 0.46104 0.46669 Eigenvalues --- 0.47258 0.47312 0.47539 0.47913 0.48382 Eigenvalues --- 0.48669 0.48724 0.50468 0.51947 0.52281 Eigenvalues --- 0.52896 0.53226 0.54334 0.55635 0.60040 Eigenvalues --- 0.64298 0.67105 1.31377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.98170927D-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: 0.24848 0.75152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 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0.00000 0.00001 -0.84483 D7 -2.94322 -0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11736 0.00000 -0.00000 0.00000 -0.00000 3.11736 D10 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 -0.00000 0.00000 0.03498 D14 -1.56402 -0.00000 -0.00001 0.00000 -0.00001 -1.56403 D15 2.57671 -0.00000 -0.00001 0.00000 -0.00001 2.57670 D16 0.53668 -0.00000 -0.00001 0.00000 -0.00001 0.53667 D17 1.54649 -0.00000 -0.00001 0.00000 -0.00001 1.54648 D18 -0.59596 -0.00000 -0.00001 0.00000 -0.00001 -0.59597 D19 -2.63599 -0.00000 -0.00001 0.00000 -0.00001 -2.63600 D20 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 -0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 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0.00022 D115 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.832860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926598 6.672199 2 9 0 -1.993578 10.817241 2.821828 3 9 0 2.363539 9.382181 -0.058463 4 8 0 1.085030 8.419796 4.465499 5 7 0 1.126390 11.195088 5.090717 6 7 0 2.138367 10.916540 5.943559 7 7 0 2.709314 12.614133 4.570789 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767687 4.254626 11.992269 10 6 0 3.059554 11.790702 5.592825 11 6 0 1.488259 12.206432 4.283104 12 6 0 -0.102292 10.427911 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350359 8.337799 4.372577 15 6 0 -1.366096 7.115843 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193306 7.229898 8.033602 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984734 4.723059 11.280289 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114400 6.372630 10.060454 22 6 0 0.817953 5.811164 10.914694 23 6 0 2.013823 5.303017 10.398435 24 6 0 2.264750 5.363704 9.025164 25 6 0 1.323235 5.924341 8.178950 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738288 0.655710 29 6 0 0.315431 10.527903 0.056546 30 6 0 -0.796428 10.886760 0.807889 31 6 0 -0.896781 10.445715 2.113908 32 1 0 4.015556 11.841464 6.094871 33 1 0 0.838749 12.610022 3.519900 34 1 0 0.919197 7.979474 5.321643 35 1 0 -2.207798 8.972046 4.139017 36 1 0 -2.743522 7.004425 8.934291 37 1 0 -1.027621 6.783545 10.475238 38 1 0 0.628503 5.771646 11.980928 39 1 0 3.192417 4.969877 8.626561 40 1 0 1.512500 5.966272 7.113621 41 1 0 1.953118 8.681992 2.395794 42 1 0 0.435093 10.851225 -0.970229 43 1 0 -1.586106 11.502911 0.395107 44 1 0 -0.929104 11.081866 4.838010 45 1 0 -0.242578 10.104489 6.144839 46 1 0 -0.482457 6.499392 3.616573 47 1 0 -2.255729 6.510058 3.627332 48 1 0 -1.374947 7.425212 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479499 3.876187 5.597430 2.845146 0.000000 6 N 5.970040 5.179579 6.199131 3.086731 1.352415 7 N 7.663369 5.329623 5.656416 4.499094 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372241 9 N 9.342498 12.663218 13.171318 9.010969 10.137944 10 C 7.248499 5.844672 6.182432 4.066032 2.084225 11 C 6.630728 4.023477 5.252781 3.812411 1.343877 12 C 4.117054 2.997209 5.824926 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698402 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217062 7.166452 2.939982 4.275575 17 C 1.718592 6.330206 9.533031 4.989459 5.950100 18 C 2.540229 6.337081 8.792238 4.087016 5.351444 19 C 8.188027 11.552845 12.274388 7.982237 9.146115 20 C 3.985085 7.619671 9.494321 4.760996 6.050216 21 C 4.700176 8.699631 10.843895 6.077256 7.035194 22 C 6.072748 9.922701 11.642645 6.961925 7.937285 23 C 6.758696 10.191707 11.229808 6.765847 7.979719 24 C 6.291633 9.292783 9.933288 5.614444 7.126064 25 C 4.977398 7.977498 8.994102 4.480374 6.112013 26 C 5.272501 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704774 31 C 5.608279 1.357258 4.059555 3.682649 3.676434 32 H 8.034950 6.918926 6.829403 4.790683 3.126245 33 H 6.814262 3.423951 5.054564 4.302652 2.133599 34 H 4.124317 4.773495 5.744497 0.976916 3.230547 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052370 6.878294 37 H 4.423933 8.705082 11.367134 6.577049 7.286600 38 H 6.769690 10.780651 12.688311 7.981402 8.782746 39 H 7.115331 9.735560 9.776763 5.801504 7.451437 40 H 4.919005 7.365051 7.989461 3.635252 5.619764 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357139 2.554438 4.505876 5.762696 5.431495 44 H 4.185132 2.295239 6.140511 3.358886 2.074062 45 H 3.535587 3.823142 6.767166 2.724136 2.043196 46 H 4.195036 4.643159 5.469557 2.620237 5.177939 47 H 3.434903 4.389691 6.570526 3.938311 5.960682 48 H 4.593040 3.474047 4.882168 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144544 11.228531 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911952 0.000000 11 C 2.200812 1.319075 5.662723 11.307443 2.087384 12 C 2.438696 3.602768 3.364975 10.019719 3.476148 13 C 3.302531 4.417276 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476770 10.046214 5.732267 15 C 5.742559 6.936209 3.180524 10.374208 6.786781 16 C 4.724142 6.439215 1.300447 8.885829 5.993803 17 C 6.059951 8.063297 2.302774 7.749628 7.372304 18 C 5.255847 7.376197 1.381629 6.857402 6.558244 19 C 8.219260 10.361579 6.488546 1.157307 9.072179 20 C 5.629147 7.863272 2.467350 5.383864 6.848488 21 C 6.532297 8.778733 3.729625 4.825811 7.706439 22 C 7.247106 9.492248 4.874525 3.504984 8.312758 23 C 7.167501 9.375371 5.086739 2.591423 8.141099 24 C 6.351870 8.521023 4.254074 3.506078 7.329323 25 C 5.530232 7.726148 2.875812 4.827494 6.642066 26 C 4.028887 4.377163 4.428328 11.341603 4.662745 27 C 4.402964 4.488228 5.190649 11.520690 4.788673 28 C 5.485132 5.063762 6.536612 12.836567 5.635144 29 C 6.175035 5.519187 7.206667 13.918821 6.306763 30 C 5.915151 5.425261 6.682980 13.780664 6.211386 31 C 4.909178 4.872599 5.357297 12.556627 5.437319 32 H 2.098146 2.150840 6.352812 9.612537 1.081002 33 H 3.229708 2.145554 6.158303 12.254484 3.146472 34 H 3.240295 5.024776 1.926592 8.153873 4.379512 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934116 8.957812 3.345121 7.701200 8.231010 37 H 6.902263 9.100712 4.065605 5.629547 8.100282 38 H 8.074617 10.298522 5.830890 3.486540 9.107519 39 H 6.608503 8.667025 4.894245 3.488626 7.466248 40 H 5.125028 7.217508 2.531493 5.640640 6.215318 41 H 4.196922 4.556771 4.942401 10.723179 4.594484 42 H 7.120806 6.243621 8.279354 14.921383 7.130504 43 H 6.708268 6.092764 7.438250 14.686556 6.977196 44 H 3.264805 3.956935 4.075652 10.947807 4.120872 45 H 2.523656 4.182059 2.755786 9.192148 3.748614 46 H 5.638686 6.963332 3.005653 9.656863 6.667036 47 H 6.640035 7.924740 3.473639 10.551810 7.746005 48 H 6.091836 6.952067 4.187237 11.338762 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237821 4.808622 4.825704 3.916773 4.665465 18 C 6.683506 4.390951 4.276057 3.673052 4.351095 19 C 10.353788 8.949659 8.925089 8.920532 9.277436 20 C 7.387542 5.362557 5.286356 4.937424 5.489185 21 C 8.365378 6.396203 6.523603 6.143405 6.775214 22 C 9.237249 7.470446 7.587995 7.340624 7.892489 23 C 9.237458 7.659385 7.622369 7.539137 7.942397 24 C 8.361400 6.822400 6.598011 6.600063 6.885369 25 C 7.393884 5.630923 5.346551 5.240359 5.574667 26 C 3.312231 2.515427 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663090 28 C 4.392398 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118548 5.093228 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594194 4.875566 5.920573 34 H 4.389712 2.661078 1.930696 2.485963 3.081548 35 H 4.913538 2.739265 2.163947 1.091797 2.153539 36 H 8.161029 5.769736 5.885200 4.952578 5.662048 37 H 8.606967 6.548201 6.812025 6.305739 7.047744 38 H 10.069863 8.328718 8.547214 8.269706 8.869803 39 H 8.610314 7.278894 6.939981 7.076447 7.228388 40 H 6.852154 5.148949 4.634703 4.618812 4.803936 41 H 4.024886 3.829149 2.732846 3.865114 3.816757 42 H 5.526595 6.122712 5.430972 6.168527 6.056247 43 H 5.006314 5.062278 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074397 4.221435 2.782926 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871850 8.758438 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779005 7.973405 7.071308 8.866953 7.150487 33 H 5.740633 7.649353 7.230129 11.270896 8.083606 34 H 2.445984 4.195743 3.181160 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783511 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781188 6.924264 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773479 8.659130 13.614191 9.865133 44 H 3.389480 5.162138 5.012135 9.861821 6.124749 45 H 2.567877 3.954244 3.546389 8.108526 4.479407 46 H 2.769444 4.792785 4.198930 8.597053 5.102474 47 H 2.685321 4.465118 4.391716 9.445824 5.586986 48 H 3.436884 5.698997 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029014 7.928271 6.721073 27 C 8.705556 9.613114 9.370696 8.156625 7.073593 28 C 10.085673 10.994654 10.729913 9.494987 8.434881 29 C 10.841090 11.849031 11.710621 10.531141 9.390522 30 C 10.317581 11.424334 11.447893 10.363328 9.135158 31 C 8.963801 10.093226 10.176067 9.142625 7.883910 32 H 7.917735 8.355829 8.079535 7.322112 6.826736 33 H 9.088037 10.045292 10.103830 9.211436 8.163321 34 H 5.109462 5.999503 5.842555 4.729571 3.542742 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061011 8.686968 7.420021 6.437879 42 H 11.917874 12.915115 12.748393 11.548525 10.429308 43 H 11.041043 12.199885 12.307102 11.269288 10.008643 44 H 7.079164 8.231561 8.542496 7.773696 6.544843 45 H 5.410660 6.504528 6.799894 6.087530 4.905407 46 H 6.455628 7.444951 7.325052 6.171693 4.940293 47 H 6.781536 7.939876 8.095299 7.133405 5.819732 48 H 7.837388 8.942271 8.944810 7.837672 6.554629 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441420 7.202620 7.212407 33 H 3.159429 3.675135 4.079830 4.074788 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332932 9.145091 10.510855 11.152271 10.504640 38 H 10.048678 10.634195 12.017448 12.841763 12.370594 39 H 8.152597 8.197126 9.483148 10.611968 10.585462 40 H 5.907116 6.143091 7.482436 8.487860 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969379 0.000000 35 H 2.826930 7.126644 4.785355 3.487392 0.000000 36 H 7.859425 8.783188 8.577355 5.236168 5.210872 37 H 9.129099 8.378770 9.263256 5.637365 6.806619 38 H 11.024132 9.108264 10.881020 7.021758 8.932118 39 H 9.440391 7.369241 9.486283 5.014747 8.081939 40 H 7.132123 6.466918 7.583416 2.759742 5.632368 41 H 3.363347 5.283851 4.234956 3.181685 4.520639 42 H 3.383818 7.982225 4.839169 6.933178 6.051494 43 H 2.132395 7.998784 4.107304 6.554534 4.561649 44 H 2.797582 5.158134 2.682905 3.643481 2.564174 45 H 4.097904 4.599052 3.786459 2.557941 3.027844 46 H 4.243010 7.410250 6.252578 2.657544 3.060027 47 H 4.430190 8.593116 6.840826 3.887162 2.515055 48 H 3.071198 7.888896 5.748348 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818522 10.104430 7.357861 5.461426 42 H 11.090580 12.234552 13.913015 11.588419 9.506429 43 H 9.720785 11.144208 13.114234 11.544334 9.240896 44 H 6.057818 7.089683 9.035809 8.288333 6.108120 45 H 4.862732 5.513376 7.320673 6.657505 4.598226 46 H 5.800482 6.886163 8.469137 6.398757 4.061209 47 H 5.352210 6.962533 8.868293 7.552930 5.162312 48 H 6.692202 8.111071 9.929692 8.105324 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911934 4.828100 48 H 3.557460 5.133457 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713869566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000008 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000456 0.000000099 2 9 0.000000322 0.000000921 0.000000530 3 9 -0.000000158 0.000000527 0.000000038 4 8 -0.000000069 0.000000014 -0.000000064 5 7 0.000000517 -0.000000084 0.000000421 6 7 0.000000493 -0.000000486 0.000000257 7 7 0.000000772 -0.000000323 0.000000572 8 7 -0.000000189 0.000000015 -0.000000136 9 7 -0.000000462 -0.000001819 -0.000000899 10 6 0.000000698 -0.000000547 0.000000392 11 6 0.000000674 -0.000000061 0.000000574 12 6 0.000000385 0.000000179 0.000000356 13 6 0.000000059 0.000000275 0.000000164 14 6 -0.000000099 0.000000540 0.000000051 15 6 -0.000000409 0.000000683 -0.000000141 16 6 -0.000000047 0.000000281 0.000000043 17 6 -0.000000125 0.000000067 -0.000000069 18 6 -0.000000167 -0.000000125 -0.000000258 19 6 -0.000000525 -0.000001478 -0.000000883 20 6 -0.000000246 -0.000000506 -0.000000344 21 6 -0.000000175 -0.000000708 -0.000000302 22 6 -0.000000196 -0.000001057 -0.000000508 23 6 -0.000000332 -0.000001198 -0.000000627 24 6 -0.000000435 -0.000000989 -0.000000584 25 6 -0.000000339 -0.000000664 -0.000000509 26 6 0.000000065 0.000000518 0.000000217 27 6 -0.000000015 0.000000411 0.000000058 28 6 -0.000000037 0.000000637 0.000000125 29 6 0.000000094 0.000000917 0.000000360 30 6 0.000000234 0.000001018 0.000000453 31 6 0.000000152 0.000000847 0.000000377 32 1 0.000000718 -0.000000861 0.000000351 33 1 0.000000718 0.000000234 0.000000673 34 1 -0.000000123 -0.000000095 -0.000000120 35 1 0.000000010 0.000000749 0.000000220 36 1 -0.000000111 0.000000029 -0.000000081 37 1 -0.000000075 -0.000000590 -0.000000221 38 1 -0.000000194 -0.000001179 -0.000000495 39 1 -0.000000541 -0.000001097 -0.000000773 40 1 -0.000000421 -0.000000506 -0.000000503 41 1 -0.000000148 0.000000187 -0.000000061 42 1 0.000000100 0.000001072 0.000000397 43 1 0.000000316 0.000001252 0.000000625 44 1 0.000000474 0.000000360 0.000000504 45 1 0.000000356 -0.000000005 0.000000299 46 1 -0.000000515 0.000000480 -0.000000295 47 1 -0.000000515 0.000000840 -0.000000192 48 1 -0.000000401 0.000000871 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 128 DE= -2.91D-11 DEPred=-4.83D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00291 0.00368 0.00426 0.00647 Eigenvalues --- 0.00866 0.01014 0.01169 0.01598 0.01655 Eigenvalues --- 0.01823 0.01966 0.02076 0.02119 0.02132 Eigenvalues --- 0.02175 0.02192 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02245 0.02262 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02334 0.02369 0.02469 Eigenvalues --- 0.02515 0.02774 0.03113 0.03312 0.04380 Eigenvalues --- 0.04740 0.05074 0.05186 0.05471 0.05539 Eigenvalues --- 0.05614 0.05978 0.06738 0.06791 0.07312 Eigenvalues --- 0.07595 0.08498 0.08621 0.09574 0.12543 Eigenvalues --- 0.15318 0.15578 0.15747 0.15810 0.15974 Eigenvalues --- 0.15989 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16026 0.16055 0.16222 0.17275 0.17960 Eigenvalues --- 0.19044 0.19448 0.21341 0.22028 0.22147 Eigenvalues --- 0.22765 0.22937 0.23190 0.23256 0.23725 Eigenvalues --- 0.24134 0.24151 0.24527 0.24822 0.24998 Eigenvalues --- 0.25066 0.25249 0.25788 0.26201 0.26922 Eigenvalues --- 0.28250 0.29219 0.29562 0.30247 0.31053 Eigenvalues --- 0.32559 0.33272 0.34183 0.34579 0.34663 Eigenvalues --- 0.34732 0.34939 0.35003 0.35129 0.35497 Eigenvalues --- 0.35539 0.35578 0.35599 0.35609 0.35687 Eigenvalues --- 0.35850 0.35993 0.36056 0.36383 0.36594 Eigenvalues --- 0.38673 0.40589 0.41365 0.42718 0.43250 Eigenvalues --- 0.43411 0.43874 0.45930 0.46090 0.46608 Eigenvalues --- 0.47244 0.47276 0.47539 0.47833 0.48244 Eigenvalues --- 0.48550 0.48706 0.50175 0.51629 0.52265 Eigenvalues --- 0.52752 0.53017 0.54092 0.55636 0.59927 Eigenvalues --- 0.64182 0.67085 1.30964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.88068827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44393498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.496701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926581 6.672193 2 9 0 -1.993573 10.817250 2.821835 3 9 0 2.363531 9.382174 -0.058469 4 8 0 1.085028 8.419787 4.465495 5 7 0 1.126400 11.195081 5.090715 6 7 0 2.138383 10.916524 5.943547 7 7 0 2.709323 12.614127 4.570786 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767691 4.254648 11.992279 10 6 0 3.059569 11.790687 5.592813 11 6 0 1.488265 12.206430 4.283107 12 6 0 -0.102284 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476986 7.878973 5.802320 17 6 0 -2.193312 7.229882 8.033596 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984737 4.723077 11.280297 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114414 6.372608 10.060452 22 6 0 0.817940 5.811148 10.914694 23 6 0 2.013825 5.303029 10.398440 24 6 0 2.264764 5.363737 9.025173 25 6 0 1.323247 5.924369 8.178957 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963408 28 6 0 1.279848 9.738284 0.655707 29 6 0 0.315428 10.527905 0.056546 30 6 0 -0.796427 10.886767 0.807893 31 6 0 -0.896779 10.445720 2.113911 32 1 0 4.015575 11.841443 6.094852 33 1 0 0.838749 12.610028 3.519911 34 1 0 0.919196 7.979469 5.321641 35 1 0 -2.207798 8.972054 4.139022 36 1 0 -2.743530 7.004402 8.934282 37 1 0 -1.027646 6.783502 10.475233 38 1 0 0.628480 5.771614 11.980925 39 1 0 3.192442 4.969932 8.626574 40 1 0 1.512522 5.966316 7.113630 41 1 0 1.953112 8.681983 2.395788 42 1 0 0.435089 10.851228 -0.970228 43 1 0 -1.586104 11.502922 0.395114 44 1 0 -0.929095 11.081865 4.838016 45 1 0 -0.242568 10.104484 6.144841 46 1 0 -0.482471 6.499394 3.616565 47 1 0 -2.255743 6.510068 3.627331 48 1 0 -1.374962 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479516 3.876184 5.597430 2.845148 0.000000 6 N 5.970060 5.179576 6.199122 3.086728 1.352415 7 N 7.663386 5.329618 5.656420 4.499101 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372236 9 N 9.342498 12.663213 13.171322 9.010968 10.137929 10 C 7.248518 5.844668 6.182426 4.066033 2.084225 11 C 6.630742 4.023473 5.252789 3.812418 1.343877 12 C 4.117069 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698391 3.805327 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533032 4.989462 5.950112 18 C 2.540229 6.337081 8.792240 4.087017 5.351447 19 C 8.188028 11.552840 12.274392 7.982236 9.146102 20 C 3.985085 7.619669 9.494323 4.760997 6.050213 21 C 4.700176 8.699635 10.843904 6.077265 7.035207 22 C 6.072747 9.922703 11.642653 6.961933 7.937292 23 C 6.758697 10.191703 11.229811 6.765847 7.979708 24 C 6.291634 9.292774 9.933284 5.614436 7.126037 25 C 4.977399 7.977489 8.994097 4.480364 6.111987 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834296 3.614143 2.349607 4.947249 5.142534 30 C 6.921649 2.343918 3.605512 4.796239 4.704772 31 C 5.608284 1.357258 4.059555 3.682649 3.676432 32 H 8.034971 6.918921 6.829393 4.790683 3.126245 33 H 6.814273 3.423946 5.054582 4.302662 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243084 10.611571 6.052374 6.878310 37 H 4.423931 8.705092 11.367147 6.577064 7.286629 38 H 6.769689 10.780656 12.688324 7.981413 8.782762 39 H 7.115333 9.735547 9.776755 5.801489 7.451396 40 H 4.919008 7.365037 7.989450 3.635230 5.619721 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431493 44 H 4.185147 2.295239 6.140512 3.358886 2.074062 45 H 3.535606 3.823143 6.767165 2.724136 2.043197 46 H 4.195027 4.643157 5.469554 2.620237 5.177940 47 H 3.434886 4.389690 6.570525 3.938311 5.960682 48 H 4.593030 3.474045 4.882168 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426930 0.000000 9 N 9.144528 11.228517 7.628647 0.000000 10 C 1.317482 1.358406 5.731765 9.911936 0.000000 11 C 2.200812 1.319075 5.662720 11.307429 2.087384 12 C 2.438696 3.602767 3.364969 10.019706 3.476148 13 C 3.302528 4.417278 2.968437 10.002863 4.296659 14 C 4.614011 5.899770 2.476771 10.046217 5.732267 15 C 5.742557 6.936212 3.180531 10.374222 6.786781 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059968 8.063311 2.302774 7.749628 7.372322 18 C 5.255853 7.376203 1.381629 6.857402 6.558251 19 C 8.219246 10.361567 6.488547 1.157307 9.072166 20 C 5.629147 7.863272 2.467351 5.383864 6.848489 21 C 6.532317 8.778751 3.729627 4.825811 7.706461 22 C 7.247119 9.492261 4.874526 3.504984 8.312773 23 C 7.167490 9.375363 5.086740 2.591423 8.141089 24 C 6.351837 8.520995 4.254074 3.506078 7.329290 25 C 5.530200 7.726122 2.875811 4.827494 6.642036 26 C 4.028882 4.377164 4.428327 11.341601 4.662741 27 C 4.402957 4.488231 5.190649 11.520691 4.788668 28 C 5.485124 5.063764 6.536613 12.836568 5.635138 29 C 6.175028 5.519186 7.206667 13.918821 6.306756 30 C 5.915145 5.425257 6.682979 13.780662 6.211380 31 C 4.909173 4.872596 5.357296 12.556624 5.437314 32 H 2.098146 2.150840 6.352810 9.612521 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240289 5.024777 1.926592 8.153872 4.379510 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934138 8.957830 3.345121 7.701200 8.231033 37 H 6.902303 9.100748 4.065608 5.629546 8.100324 38 H 8.074642 10.298547 5.830892 3.486539 9.107547 39 H 6.608451 8.666979 4.894243 3.488627 7.466194 40 H 5.124974 7.217464 2.531491 5.640639 6.215267 41 H 4.196915 4.556778 4.942401 10.723182 4.594481 42 H 7.120798 6.243620 8.279354 14.921384 7.130497 43 H 6.708262 6.092758 7.438249 14.686553 6.977189 44 H 3.264806 3.956933 4.075645 10.947792 4.120872 45 H 2.523659 4.182059 2.755778 9.192132 3.748616 46 H 5.638684 6.963336 3.005663 9.656881 6.667037 47 H 6.640035 7.924741 3.473646 10.551826 7.746006 48 H 6.091834 6.952069 4.187244 11.338776 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237832 4.808632 4.825708 3.916773 4.665460 18 C 6.683509 4.390951 4.276058 3.673053 4.351098 19 C 10.353776 8.949647 8.925086 8.920533 9.277449 20 C 7.387540 5.362552 5.286355 4.937425 5.489192 21 C 8.365391 6.396211 6.523610 6.143408 6.775218 22 C 9.237257 7.470449 7.588000 7.340627 7.892495 23 C 9.237449 7.659375 7.622366 7.539139 7.942409 24 C 8.361375 6.822378 6.598001 6.600064 6.885385 25 C 7.393861 5.630901 5.346540 5.240360 5.574682 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583269 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696467 5.075807 4.348174 5.118548 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635798 31 C 3.673411 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594200 4.875567 5.920577 34 H 4.389714 2.661075 1.930695 2.485964 3.081554 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161043 5.769748 5.885205 4.952577 5.662042 37 H 8.606996 6.548222 6.812038 6.305743 7.047743 38 H 10.069881 8.328728 8.547222 8.269710 8.869807 39 H 8.610274 7.278862 6.939966 7.076447 7.228408 40 H 6.852115 5.148914 4.634684 4.618812 4.803957 41 H 4.024896 3.829149 2.732845 3.865113 3.816757 42 H 5.526598 6.122712 5.430973 6.168526 6.056245 43 H 5.006312 5.062279 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074401 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535789 7.381049 28 C 6.127381 8.531599 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217961 7.963217 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779010 7.973425 7.071316 8.866939 7.150490 33 H 5.740635 7.649361 7.230130 11.270885 8.083603 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581779 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773482 8.659131 13.614188 9.865133 44 H 3.389481 5.162146 5.012134 9.861808 6.124743 45 H 2.567880 3.954256 3.546389 8.108511 4.479401 46 H 2.769445 4.792781 4.198935 8.597071 5.102485 47 H 2.685320 4.465110 4.391718 9.445838 5.586993 48 H 3.436883 5.698993 5.407390 10.257712 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029013 7.928263 6.721065 27 C 8.705564 9.613121 9.370697 8.156620 7.073587 28 C 10.085681 10.994661 10.729914 9.494982 8.434875 29 C 10.841097 11.849037 11.710621 10.531135 9.390517 30 C 10.317587 11.424338 11.447892 10.363321 9.135151 31 C 8.963807 10.093230 10.176065 9.142617 7.883902 32 H 7.917761 8.355849 8.079526 7.322076 6.826704 33 H 9.088046 10.045298 10.103821 9.211414 8.163301 34 H 5.109470 5.999510 5.842554 4.729562 3.542732 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686971 7.420015 6.437873 42 H 11.917881 12.915121 12.748393 11.548520 10.429302 43 H 11.041048 12.199889 12.307100 11.269281 10.008636 44 H 7.079169 8.231561 8.542484 7.773673 6.544822 45 H 5.410668 6.504530 6.799881 6.087504 4.905381 46 H 6.455634 7.444961 7.325068 6.171715 4.940313 47 H 6.781536 7.939879 8.095312 7.133426 5.819752 48 H 7.837392 8.942277 8.944822 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441411 7.202611 7.212399 33 H 3.159438 3.675150 4.079846 4.074800 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332944 9.145104 10.510868 11.152283 10.504651 38 H 10.048687 10.634206 12.017459 12.841773 12.370602 39 H 8.152584 8.197114 9.483138 10.611957 10.585451 40 H 5.907100 6.143077 7.482423 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728938 5.435005 5.218835 47 H 4.008403 4.724707 5.634921 5.958560 5.406878 48 H 2.672289 3.194736 3.928174 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010016 4.969383 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859429 8.783213 8.577364 5.236172 5.210872 37 H 9.129110 8.378818 9.263278 5.637379 6.806620 38 H 11.024140 9.108299 10.881033 7.021767 8.932119 39 H 9.440378 7.369181 9.486249 5.014732 8.081936 40 H 7.132109 6.466862 7.583383 2.759719 5.632365 41 H 3.363346 5.283845 4.234972 3.181685 4.520639 42 H 3.383818 7.982215 4.839181 6.933179 6.051494 43 H 2.132395 7.998776 4.107305 6.554534 4.561649 44 H 2.797583 5.158135 2.682900 3.643478 2.564171 45 H 4.097905 4.599055 3.786456 2.557937 3.027843 46 H 4.243007 7.410250 6.252584 2.657551 3.060027 47 H 4.430190 8.593117 6.840828 3.887167 2.515056 48 H 3.071195 7.888894 5.748353 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818536 10.104443 7.357849 5.461410 42 H 11.090582 12.234564 13.913025 11.588409 9.506418 43 H 9.720788 11.144218 13.114241 11.544323 9.240885 44 H 6.057828 7.089700 9.035815 8.288302 6.108089 45 H 4.862747 5.513398 7.320681 6.657470 4.598187 46 H 5.800477 6.886164 8.469144 6.398783 4.061235 47 H 5.352199 6.962524 8.868292 7.552957 5.162341 48 H 6.692196 8.111071 9.929697 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388978 6.052359 4.763450 4.409808 47 H 4.893708 6.871957 5.985335 4.911933 4.828101 48 H 3.557461 5.133455 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713029583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000008 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3510 3432. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 0.000000515 0.000000067 2 9 0.000000317 0.000000902 0.000000502 3 9 -0.000000121 0.000000536 0.000000009 4 8 -0.000000101 0.000000032 -0.000000023 5 7 0.000000518 -0.000000076 0.000000341 6 7 0.000000552 -0.000000322 0.000000416 7 7 0.000000765 -0.000000321 0.000000530 8 7 -0.000000144 -0.000000102 -0.000000121 9 7 -0.000000592 -0.000001767 -0.000001027 10 6 0.000000640 -0.000000690 0.000000451 11 6 0.000000732 -0.000000020 0.000000510 12 6 0.000000296 0.000000009 0.000000342 13 6 0.000000096 0.000000424 0.000000041 14 6 -0.000000129 0.000000443 0.000000121 15 6 -0.000000349 0.000000720 -0.000000129 16 6 -0.000000298 0.000000404 -0.000000126 17 6 -0.000000102 0.000000105 -0.000000083 18 6 -0.000000148 -0.000000180 -0.000000099 19 6 -0.000000089 -0.000001718 -0.000000482 20 6 -0.000000223 -0.000000509 -0.000000300 21 6 -0.000000163 -0.000000613 -0.000000467 22 6 -0.000000345 -0.000000925 -0.000000434 23 6 -0.000000516 -0.000001115 -0.000000707 24 6 -0.000000445 -0.000001029 -0.000000879 25 6 -0.000000459 -0.000000686 -0.000000490 26 6 0.000000047 0.000000522 0.000000195 27 6 -0.000000094 0.000000461 0.000000118 28 6 -0.000000009 0.000000587 0.000000236 29 6 0.000000083 0.000000947 0.000000293 30 6 0.000000177 0.000001021 0.000000479 31 6 0.000000265 0.000000765 0.000000498 32 1 0.000000700 -0.000000825 0.000000351 33 1 0.000000718 0.000000202 0.000000645 34 1 -0.000000095 -0.000000118 -0.000000132 35 1 0.000000002 0.000000714 0.000000221 36 1 -0.000000084 0.000000040 -0.000000078 37 1 -0.000000028 -0.000000527 -0.000000209 38 1 -0.000000141 -0.000001135 -0.000000448 39 1 -0.000000529 -0.000001195 -0.000000764 40 1 -0.000000444 -0.000000563 -0.000000503 41 1 -0.000000139 0.000000211 -0.000000081 42 1 0.000000096 0.000001078 0.000000378 43 1 0.000000299 0.000001248 0.000000599 44 1 0.000000493 0.000000374 0.000000504 45 1 0.000000386 0.000000017 0.000000314 46 1 -0.000000538 0.000000474 -0.000000308 47 1 -0.000000524 0.000000827 -0.000000197 48 1 -0.000000397 0.000000860 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000098 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 129 DE= 2.27D-11 DEPred=-6.50D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00166 0.00251 0.00306 0.00387 0.00618 Eigenvalues --- 0.00866 0.01005 0.01185 0.01584 0.01661 Eigenvalues --- 0.01823 0.01967 0.02073 0.02120 0.02133 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02261 0.02265 0.02280 Eigenvalues --- 0.02294 0.02302 0.02334 0.02353 0.02467 Eigenvalues --- 0.02514 0.02780 0.03119 0.03312 0.04379 Eigenvalues --- 0.04747 0.05032 0.05186 0.05483 0.05541 Eigenvalues --- 0.05615 0.05973 0.06738 0.06770 0.07261 Eigenvalues --- 0.08210 0.08510 0.08665 0.09595 0.12584 Eigenvalues --- 0.15329 0.15711 0.15747 0.15818 0.15975 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16063 0.16223 0.17267 0.18049 Eigenvalues --- 0.19088 0.19450 0.21300 0.22029 0.22204 Eigenvalues --- 0.22749 0.22864 0.23210 0.23249 0.23725 Eigenvalues --- 0.24136 0.24226 0.24519 0.24805 0.24998 Eigenvalues --- 0.25061 0.25241 0.25789 0.26225 0.26927 Eigenvalues --- 0.28455 0.29244 0.29559 0.30245 0.31418 Eigenvalues --- 0.32573 0.33273 0.34183 0.34586 0.34668 Eigenvalues --- 0.34733 0.34948 0.35095 0.35188 0.35507 Eigenvalues --- 0.35545 0.35580 0.35602 0.35609 0.35707 Eigenvalues --- 0.35854 0.36012 0.36078 0.36391 0.36593 Eigenvalues --- 0.38764 0.40587 0.41478 0.42757 0.43266 Eigenvalues --- 0.43428 0.44011 0.45970 0.46119 0.46657 Eigenvalues --- 0.47259 0.47332 0.47539 0.47973 0.48424 Eigenvalues --- 0.48594 0.48722 0.50509 0.51924 0.52281 Eigenvalues --- 0.52876 0.53241 0.54238 0.55636 0.60076 Eigenvalues --- 0.64285 0.67100 1.31221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.70426100D-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: 0.21137 0.78863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 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-0.00000 -0.00029 D98 -3.13422 0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D100 0.00413 0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 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 0.000014 0.000004 NO Predicted change in Energy=-3.616719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926595 6.672197 2 9 0 -1.993577 10.817243 2.821830 3 9 0 2.363537 9.382180 -0.058464 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126392 11.195087 5.090716 6 7 0 2.138370 10.916536 5.943556 7 7 0 2.709316 12.614132 4.570788 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767688 4.254630 11.992271 10 6 0 3.059558 11.790699 5.592823 11 6 0 1.488261 12.206432 4.283104 12 6 0 -0.102290 10.427910 5.114146 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366098 7.115844 3.443473 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193307 7.229894 8.033601 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984735 4.723062 11.280291 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114403 6.372625 10.060453 22 6 0 0.817950 5.811160 10.914694 23 6 0 2.013824 5.303020 10.398436 24 6 0 2.264753 5.363711 9.025166 25 6 0 1.323237 5.924347 8.178952 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176735 9.297964 1.963411 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315430 10.527904 0.056546 30 6 0 -0.796428 10.886762 0.807890 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015560 11.841460 6.094867 33 1 0 0.838749 12.610023 3.519902 34 1 0 0.919197 7.979473 5.321642 35 1 0 -2.207798 8.972048 4.139018 36 1 0 -2.743524 7.004420 8.934289 37 1 0 -1.027626 6.783536 10.475237 38 1 0 0.628498 5.771639 11.980927 39 1 0 3.192422 4.969889 8.626564 40 1 0 1.512504 5.966281 7.113623 41 1 0 1.953117 8.681990 2.395793 42 1 0 0.435092 10.851225 -0.970229 43 1 0 -1.586106 11.502914 0.395108 44 1 0 -0.929102 11.081866 4.838011 45 1 0 -0.242576 10.104488 6.144839 46 1 0 -0.482460 6.499393 3.616571 47 1 0 -2.255732 6.510060 3.627332 48 1 0 -1.374950 7.425214 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479503 3.876186 5.597430 2.845146 0.000000 6 N 5.970044 5.179578 6.199129 3.086730 1.352415 7 N 7.663373 5.329622 5.656417 4.499096 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342498 12.663217 13.171319 9.010969 10.137941 10 C 7.248503 5.844672 6.182431 4.066032 2.084225 11 C 6.630731 4.023476 5.252783 3.812412 1.343877 12 C 4.117057 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698399 3.805328 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166452 2.939982 4.275576 17 C 1.718592 6.330207 9.533031 4.989460 5.950102 18 C 2.540229 6.337081 8.792239 4.087016 5.351445 19 C 8.188028 11.552844 12.274389 7.982237 9.146112 20 C 3.985085 7.619671 9.494322 4.760996 6.050216 21 C 4.700176 8.699632 10.843897 6.077258 7.035197 22 C 6.072748 9.922701 11.642647 6.961927 7.937286 23 C 6.758696 10.191707 11.229809 6.765847 7.979716 24 C 6.291633 9.292781 9.933287 5.614442 7.126058 25 C 4.977398 7.977496 8.994101 4.480372 6.112008 26 C 5.272502 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142535 30 C 6.921646 2.343918 3.605512 4.796239 4.704774 31 C 5.608280 1.357258 4.059555 3.682649 3.676434 32 H 8.034954 6.918925 6.829401 4.790683 3.126245 33 H 6.814265 3.423951 5.054568 4.302654 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230546 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454006 7.243079 10.611570 6.052371 6.878298 37 H 4.423932 8.705084 11.367137 6.577052 7.286607 38 H 6.769690 10.780652 12.688314 7.981404 8.782749 39 H 7.115332 9.735557 9.776762 5.801501 7.451428 40 H 4.919006 7.365048 7.989459 3.635247 5.619754 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109926 43 H 7.357140 2.554438 4.505876 5.762696 5.431495 44 H 4.185136 2.295238 6.140511 3.358886 2.074062 45 H 3.535591 3.823142 6.767166 2.724136 2.043196 46 H 4.195034 4.643159 5.469557 2.620237 5.177939 47 H 3.434899 4.389690 6.570526 3.938311 5.960682 48 H 4.593038 3.474047 4.882168 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426931 0.000000 9 N 9.144540 11.228528 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911948 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602768 3.364974 10.019716 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936210 3.180526 10.374211 6.786781 16 C 4.724143 6.439216 1.300447 8.885829 5.993804 17 C 6.059954 8.063300 2.302774 7.749628 7.372308 18 C 5.255849 7.376198 1.381629 6.857402 6.558245 19 C 8.219257 10.361576 6.488546 1.157307 9.072176 20 C 5.629147 7.863272 2.467350 5.383864 6.848488 21 C 6.532301 8.778737 3.729626 4.825811 7.706443 22 C 7.247109 9.492251 4.874525 3.504984 8.312761 23 C 7.167498 9.375369 5.086739 2.591423 8.141097 24 C 6.351863 8.521017 4.254074 3.506078 7.329315 25 C 5.530225 7.726143 2.875812 4.827494 6.642059 26 C 4.028886 4.377163 4.428328 11.341603 4.662744 27 C 4.402963 4.488228 5.190649 11.520690 4.788672 28 C 5.485130 5.063763 6.536612 12.836567 5.635143 29 C 6.175034 5.519187 7.206667 13.918821 6.306762 30 C 5.915150 5.425260 6.682980 13.780664 6.211385 31 C 4.909177 4.872599 5.357297 12.556626 5.437318 32 H 2.098146 2.150840 6.352812 9.612533 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240293 5.024776 1.926592 8.153873 4.379512 35 H 5.091815 6.134266 3.316793 10.937735 6.148445 36 H 6.934120 8.957816 3.345121 7.701200 8.231015 37 H 6.902272 9.100720 4.065605 5.629547 8.100291 38 H 8.074622 10.298528 5.830890 3.486540 9.107525 39 H 6.608492 8.667015 4.894244 3.488627 7.466236 40 H 5.125016 7.217498 2.531493 5.640639 6.215307 41 H 4.196921 4.556773 4.942401 10.723180 4.594484 42 H 7.120804 6.243621 8.279354 14.921383 7.130503 43 H 6.708266 6.092763 7.438250 14.686555 6.977194 44 H 3.264805 3.956935 4.075651 10.947804 4.120872 45 H 2.523656 4.182059 2.755784 9.192144 3.748615 46 H 5.638685 6.963333 3.005655 9.656866 6.667037 47 H 6.640035 7.924740 3.473640 10.551814 7.746005 48 H 6.091836 6.952067 4.187238 11.338765 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825705 3.916773 4.665464 18 C 6.683506 4.390951 4.276058 3.673052 4.351095 19 C 10.353786 8.949656 8.925089 8.920532 9.277438 20 C 7.387541 5.362556 5.286355 4.937424 5.489187 21 C 8.365381 6.396205 6.523604 6.143406 6.775215 22 C 9.237251 7.470447 7.587997 7.340625 7.892490 23 C 9.237456 7.659383 7.622368 7.539138 7.942399 24 C 8.361395 6.822396 6.598009 6.600063 6.885372 25 C 7.393879 5.630918 5.346548 5.240359 5.574670 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733258 3.583269 2.536151 3.621078 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363306 4.385911 3.844229 4.417130 4.635800 31 C 3.673411 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389713 2.661078 1.930696 2.485963 3.081549 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161032 5.769739 5.885201 4.952577 5.662047 37 H 8.606974 6.548206 6.812028 6.305740 7.047744 38 H 10.069867 8.328721 8.547215 8.269707 8.869804 39 H 8.610305 7.278887 6.939978 7.076447 7.228392 40 H 6.852146 5.148941 4.634699 4.618812 4.803941 41 H 4.024888 3.829149 2.732846 3.865113 3.816757 42 H 5.526595 6.122712 5.430972 6.168527 6.056247 43 H 5.006314 5.062278 4.689683 5.088593 5.346710 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074397 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779006 7.973409 7.071310 8.866950 7.150488 33 H 5.740634 7.649355 7.230129 11.270894 8.083605 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781189 6.924264 42 H 7.639223 10.054425 9.630717 13.933065 10.621333 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389481 5.162140 5.012135 9.861819 6.124748 45 H 2.567878 3.954246 3.546389 8.108523 4.479406 46 H 2.769444 4.792784 4.198931 8.597057 5.102476 47 H 2.685321 4.465116 4.391717 9.445827 5.586988 48 H 3.436884 5.698996 5.407387 10.257701 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073293 9.029014 7.928269 6.721072 27 C 8.705558 9.613116 9.370696 8.156624 7.073592 28 C 10.085675 10.994655 10.729913 9.494986 8.434880 29 C 10.841091 11.849033 11.710621 10.531140 9.390521 30 C 10.317582 11.424335 11.447893 10.363327 9.135157 31 C 8.963803 10.093227 10.176067 9.142623 7.883908 32 H 7.917741 8.355833 8.079533 7.322104 6.826729 33 H 9.088039 10.045294 10.103828 9.211431 8.163317 34 H 5.109463 5.999505 5.842554 4.729569 3.542740 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267698 9.061013 8.686969 7.420020 6.437878 42 H 11.917875 12.915116 12.748393 11.548524 10.429307 43 H 11.041044 12.199886 12.307101 11.269287 10.008641 44 H 7.079165 8.231561 8.542494 7.773691 6.544839 45 H 5.410662 6.504529 6.799892 6.087524 4.905402 46 H 6.455629 7.444953 7.325055 6.171698 4.940297 47 H 6.781536 7.939876 8.095302 7.133409 5.819736 48 H 7.837389 8.942272 8.944812 7.837675 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441418 7.202618 7.212406 33 H 3.159431 3.675138 4.079834 4.074791 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332934 9.145094 10.510858 11.152274 10.504642 38 H 10.048680 10.634198 12.017451 12.841765 12.370596 39 H 8.152595 8.197123 9.483146 10.611966 10.585460 40 H 5.907112 6.143088 7.482433 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319675 3.649365 4.728941 5.435008 5.218838 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194735 3.928175 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010018 4.969380 0.000000 35 H 2.826930 7.126644 4.785355 3.487392 0.000000 36 H 7.859425 8.783193 8.577357 5.236169 5.210872 37 H 9.129102 8.378780 9.263261 5.637368 6.806619 38 H 11.024134 9.108272 10.881023 7.021760 8.932118 39 H 9.440388 7.369228 9.486276 5.014744 8.081938 40 H 7.132120 6.466906 7.583409 2.759737 5.632367 41 H 3.363347 5.283850 4.234959 3.181685 4.520639 42 H 3.383818 7.982224 4.839172 6.933178 6.051494 43 H 2.132395 7.998782 4.107304 6.554534 4.561649 44 H 2.797582 5.158134 2.682904 3.643480 2.564174 45 H 4.097904 4.599053 3.786458 2.557941 3.027844 46 H 4.243009 7.410250 6.252579 2.657545 3.060027 47 H 4.430190 8.593116 6.840826 3.887163 2.515055 48 H 3.071197 7.888896 5.748349 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818525 10.104433 7.357858 5.461423 42 H 11.090581 12.234555 13.913017 11.588417 9.506427 43 H 9.720785 11.144210 13.114236 11.544332 9.240894 44 H 6.057820 7.089687 9.035811 8.288326 6.108114 45 H 4.862735 5.513381 7.320675 6.657498 4.598218 46 H 5.800481 6.886163 8.469138 6.398763 4.061214 47 H 5.352208 6.962531 8.868292 7.552936 5.162318 48 H 6.692200 8.111071 9.929693 8.105328 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893708 6.871958 5.985336 4.911934 4.828101 48 H 3.557460 5.133457 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713647308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2937 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000466 0.000000087 2 9 0.000000313 0.000000923 0.000000523 3 9 -0.000000148 0.000000526 0.000000028 4 8 -0.000000081 0.000000017 -0.000000066 5 7 0.000000530 -0.000000099 0.000000399 6 7 0.000000515 -0.000000449 0.000000305 7 7 0.000000780 -0.000000326 0.000000551 8 7 -0.000000186 -0.000000007 -0.000000102 9 7 -0.000000501 -0.000001798 -0.000000936 10 6 0.000000668 -0.000000590 0.000000400 11 6 0.000000667 -0.000000022 0.000000573 12 6 0.000000366 0.000000141 0.000000352 13 6 0.000000067 0.000000310 0.000000137 14 6 -0.000000100 0.000000529 0.000000056 15 6 -0.000000399 0.000000687 -0.000000141 16 6 -0.000000086 0.000000301 0.000000004 17 6 -0.000000096 0.000000063 -0.000000070 18 6 -0.000000150 -0.000000141 -0.000000227 19 6 -0.000000386 -0.000001559 -0.000000757 20 6 -0.000000247 -0.000000504 -0.000000346 21 6 -0.000000172 -0.000000696 -0.000000357 22 6 -0.000000261 -0.000001023 -0.000000480 23 6 -0.000000384 -0.000001170 -0.000000658 24 6 -0.000000431 -0.000000987 -0.000000680 25 6 -0.000000385 -0.000000652 -0.000000497 26 6 0.000000073 0.000000516 0.000000209 27 6 -0.000000046 0.000000422 0.000000082 28 6 -0.000000031 0.000000624 0.000000154 29 6 0.000000094 0.000000923 0.000000343 30 6 0.000000214 0.000001022 0.000000466 31 6 0.000000194 0.000000822 0.000000401 32 1 0.000000711 -0.000000856 0.000000348 33 1 0.000000716 0.000000231 0.000000668 34 1 -0.000000122 -0.000000097 -0.000000126 35 1 0.000000010 0.000000743 0.000000222 36 1 -0.000000109 0.000000031 -0.000000081 37 1 -0.000000066 -0.000000585 -0.000000216 38 1 -0.000000182 -0.000001178 -0.000000481 39 1 -0.000000528 -0.000001114 -0.000000767 40 1 -0.000000420 -0.000000514 -0.000000497 41 1 -0.000000147 0.000000191 -0.000000066 42 1 0.000000100 0.000001074 0.000000390 43 1 0.000000312 0.000001254 0.000000619 44 1 0.000000486 0.000000363 0.000000508 45 1 0.000000361 0.000000001 0.000000303 46 1 -0.000000519 0.000000480 -0.000000297 47 1 -0.000000517 0.000000837 -0.000000192 48 1 -0.000000400 0.000000869 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 130 DE= -1.68D-11 DEPred=-3.62D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00290 0.00366 0.00418 0.00650 Eigenvalues --- 0.00866 0.01014 0.01174 0.01600 0.01657 Eigenvalues --- 0.01823 0.01966 0.02078 0.02120 0.02133 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02245 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02370 0.02469 Eigenvalues --- 0.02515 0.02776 0.03115 0.03312 0.04380 Eigenvalues --- 0.04742 0.05073 0.05187 0.05475 0.05540 Eigenvalues --- 0.05614 0.05978 0.06739 0.06791 0.07310 Eigenvalues --- 0.07765 0.08500 0.08626 0.09577 0.12554 Eigenvalues --- 0.15321 0.15613 0.15747 0.15811 0.15974 Eigenvalues --- 0.15990 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16026 0.16056 0.16222 0.17275 0.17983 Eigenvalues --- 0.19056 0.19448 0.21339 0.22028 0.22163 Eigenvalues --- 0.22767 0.22936 0.23196 0.23255 0.23725 Eigenvalues --- 0.24136 0.24169 0.24529 0.24821 0.24998 Eigenvalues --- 0.25067 0.25249 0.25789 0.26208 0.26923 Eigenvalues --- 0.28307 0.29226 0.29561 0.30248 0.31141 Eigenvalues --- 0.32562 0.33272 0.34183 0.34581 0.34665 Eigenvalues --- 0.34732 0.34944 0.35035 0.35134 0.35500 Eigenvalues --- 0.35540 0.35578 0.35600 0.35609 0.35691 Eigenvalues --- 0.35851 0.35998 0.36059 0.36385 0.36593 Eigenvalues --- 0.38696 0.40594 0.41382 0.42733 0.43244 Eigenvalues --- 0.43417 0.43903 0.45947 0.46098 0.46617 Eigenvalues --- 0.47253 0.47292 0.47539 0.47879 0.48271 Eigenvalues --- 0.48547 0.48709 0.50246 0.51686 0.52268 Eigenvalues --- 0.52780 0.53038 0.54111 0.55636 0.59954 Eigenvalues --- 0.64204 0.67088 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.80100845D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44262016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 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D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.633504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926586 6.672194 2 9 0 -1.993574 10.817248 2.821833 3 9 0 2.363533 9.382176 -0.058467 4 8 0 1.085029 8.419790 4.465496 5 7 0 1.126397 11.195083 5.090716 6 7 0 2.138379 10.916528 5.943551 7 7 0 2.709321 12.614129 4.570786 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767690 4.254642 11.992277 10 6 0 3.059565 11.790691 5.592816 11 6 0 1.488263 12.206431 4.283106 12 6 0 -0.102286 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350361 8.337802 4.372578 15 6 0 -1.366104 7.115847 3.443472 16 6 0 -1.476986 7.878974 5.802320 17 6 0 -2.193310 7.229886 8.033598 18 6 0 -0.873915 7.013864 7.765438 19 6 0 2.984736 4.723071 11.280295 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114410 6.372614 10.060452 22 6 0 0.817943 5.811152 10.914694 23 6 0 2.013824 5.303026 10.398439 24 6 0 2.264760 5.363728 9.025171 25 6 0 1.323243 5.924361 8.178955 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297961 1.963409 28 6 0 1.279850 9.738285 0.655708 29 6 0 0.315429 10.527905 0.056546 30 6 0 -0.796427 10.886765 0.807892 31 6 0 -0.896779 10.445719 2.113910 32 1 0 4.015570 11.841449 6.094857 33 1 0 0.838749 12.610026 3.519908 34 1 0 0.919197 7.979471 5.321641 35 1 0 -2.207798 8.972052 4.139021 36 1 0 -2.743527 7.004408 8.934285 37 1 0 -1.027639 6.783514 10.475234 38 1 0 0.628486 5.771623 11.980926 39 1 0 3.192435 4.969917 8.626570 40 1 0 1.512516 5.966303 7.113628 41 1 0 1.953114 8.681986 2.395790 42 1 0 0.435090 10.851227 -0.970228 43 1 0 -1.586104 11.502919 0.395112 44 1 0 -0.929097 11.081865 4.838015 45 1 0 -0.242570 10.104485 6.144840 46 1 0 -0.482467 6.499393 3.616567 47 1 0 -2.255739 6.510065 3.627331 48 1 0 -1.374958 7.425218 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479511 3.876185 5.597430 2.845148 0.000000 6 N 5.970055 5.179576 6.199125 3.086729 1.352415 7 N 7.663381 5.329619 5.656419 4.499099 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372238 9 N 9.342498 12.663214 13.171321 9.010969 10.137934 10 C 7.248513 5.844669 6.182428 4.066033 2.084225 11 C 6.630738 4.023474 5.252787 3.812416 1.343877 12 C 4.117065 2.997209 5.824926 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698394 3.805328 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939982 4.275577 17 C 1.718592 6.330209 9.533031 4.989461 5.950109 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552841 12.274391 7.982237 9.146106 20 C 3.985085 7.619670 9.494323 4.760997 6.050214 21 C 4.700176 8.699634 10.843901 6.077262 7.035203 22 C 6.072747 9.922702 11.642651 6.961931 7.937290 23 C 6.758696 10.191705 11.229811 6.765847 7.979711 24 C 6.291634 9.292776 9.933285 5.614438 7.126044 25 C 4.977399 7.977492 8.994099 4.480367 6.111995 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034965 6.918922 6.829396 4.790683 3.126245 33 H 6.814270 3.423948 5.054577 4.302659 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243082 10.611571 6.052373 6.878306 37 H 4.423931 8.705089 11.367144 6.577060 7.286621 38 H 6.769689 10.780655 12.688320 7.981410 8.782758 39 H 7.115332 9.735550 9.776757 5.801493 7.451407 40 H 4.919007 7.365041 7.989453 3.635236 5.619733 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505876 5.762696 5.431493 44 H 4.185143 2.295239 6.140512 3.358886 2.074062 45 H 3.535601 3.823143 6.767165 2.724136 2.043197 46 H 4.195029 4.643158 5.469555 2.620237 5.177939 47 H 3.434891 4.389690 6.570525 3.938311 5.960682 48 H 4.593033 3.474046 4.882168 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426930 0.000000 9 N 9.144533 11.228521 7.628647 0.000000 10 C 1.317482 1.358406 5.731766 9.911941 0.000000 11 C 2.200812 1.319075 5.662721 11.307433 2.087384 12 C 2.438696 3.602768 3.364970 10.019710 3.476148 13 C 3.302529 4.417278 2.968438 10.002864 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180529 10.374218 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059964 8.063307 2.302774 7.749628 7.372317 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219250 10.361571 6.488547 1.157307 9.072170 20 C 5.629147 7.863272 2.467351 5.383864 6.848489 21 C 6.532312 8.778746 3.729627 4.825811 7.706455 22 C 7.247116 9.492258 4.874526 3.504984 8.312770 23 C 7.167493 9.375365 5.086740 2.591423 8.141092 24 C 6.351846 8.521003 4.254074 3.506079 7.329299 25 C 5.530209 7.726130 2.875811 4.827494 6.642045 26 C 4.028883 4.377163 4.428327 11.341602 4.662742 27 C 4.402959 4.488230 5.190649 11.520691 4.788670 28 C 5.485126 5.063764 6.536613 12.836568 5.635140 29 C 6.175030 5.519186 7.206667 13.918822 6.306758 30 C 5.915146 5.425258 6.682980 13.780663 6.211381 31 C 4.909174 4.872597 5.357296 12.556625 5.437315 32 H 2.098146 2.150840 6.352811 9.612526 1.081002 33 H 3.229708 2.145554 6.158301 12.254476 3.146472 34 H 3.240291 5.024777 1.926592 8.153873 4.379511 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934132 8.957825 3.345121 7.701200 8.231027 37 H 6.902292 9.100738 4.065607 5.629547 8.100313 38 H 8.074635 10.298540 5.830891 3.486540 9.107540 39 H 6.608466 8.666992 4.894244 3.488627 7.466209 40 H 5.124989 7.217476 2.531491 5.640639 6.215281 41 H 4.196917 4.556776 4.942401 10.723182 4.594482 42 H 7.120800 6.243620 8.279354 14.921384 7.130499 43 H 6.708264 6.092760 7.438250 14.686554 6.977191 44 H 3.264805 3.956934 4.075647 10.947797 4.120872 45 H 2.523658 4.182059 2.755780 9.192136 3.748616 46 H 5.638685 6.963335 3.005660 9.656876 6.667037 47 H 6.640035 7.924741 3.473644 10.551822 7.746006 48 H 6.091835 6.952068 4.187242 11.338772 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808629 4.825707 3.916773 4.665461 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353780 8.949650 8.925087 8.920533 9.277445 20 C 7.387540 5.362553 5.286355 4.937424 5.489190 21 C 8.365388 6.396208 6.523608 6.143407 6.775217 22 C 9.237255 7.470448 7.587999 7.340626 7.892494 23 C 9.237452 7.659378 7.622367 7.539139 7.942405 24 C 8.361382 6.822384 6.598004 6.600064 6.885380 25 C 7.393867 5.630907 5.346543 5.240360 5.574678 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733261 3.583269 2.536151 3.621077 3.663089 28 C 4.392402 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389714 2.661076 1.930696 2.485964 3.081552 35 H 4.913536 2.739265 2.163947 1.091797 2.153540 36 H 8.161039 5.769745 5.885203 4.952577 5.662044 37 H 8.606988 6.548216 6.812035 6.305742 7.047743 38 H 10.069876 8.328725 8.547220 8.269709 8.869806 39 H 8.610286 7.278871 6.939970 7.076447 7.228403 40 H 6.852126 5.148924 4.634689 4.618812 4.803951 41 H 4.024893 3.829149 2.732845 3.865113 3.816757 42 H 5.526597 6.122712 5.430973 6.168526 6.056246 43 H 5.006312 5.062279 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726332 9.094280 31 C 4.530914 6.860413 6.611953 11.482050 7.765375 32 H 6.779008 7.973420 7.071314 8.866944 7.150489 33 H 5.740635 7.649359 7.230130 11.270889 8.083604 34 H 2.445985 4.195746 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773481 8.659131 13.614189 9.865133 44 H 3.389481 5.162144 5.012134 9.861812 6.124744 45 H 2.567879 3.954252 3.546389 8.108515 4.479403 46 H 2.769445 4.792782 4.198934 8.597066 5.102482 47 H 2.685320 4.465112 4.391717 9.445834 5.586991 48 H 3.436883 5.698994 5.407389 10.257708 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073295 9.029013 7.928266 6.721068 27 C 8.705562 9.613119 9.370697 8.156621 7.073588 28 C 10.085679 10.994659 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531137 9.390518 30 C 10.317585 11.424337 11.447892 10.363323 9.135153 31 C 8.963805 10.093229 10.176066 9.142619 7.883904 32 H 7.917755 8.355844 8.079529 7.322086 6.826714 33 H 9.088044 10.045297 10.103823 9.211420 8.163307 34 H 5.109468 5.999508 5.842554 4.729565 3.542735 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061017 8.686970 7.420017 6.437875 42 H 11.917879 12.915119 12.748393 11.548521 10.429304 43 H 11.041047 12.199888 12.307100 11.269283 10.008638 44 H 7.079167 8.231561 8.542487 7.773680 6.544828 45 H 5.410666 6.504530 6.799885 6.087511 4.905388 46 H 6.455632 7.444958 7.325063 6.171708 4.940307 47 H 6.781536 7.939878 8.095308 7.133420 5.819746 48 H 7.837391 8.942276 8.944818 7.837683 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441413 7.202613 7.212401 33 H 3.159435 3.675146 4.079842 4.074796 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045191 4.093227 36 H 7.308963 8.319972 9.601900 10.029281 9.214236 37 H 8.332941 9.145100 10.510865 11.152280 10.504648 38 H 10.048685 10.634203 12.017456 12.841770 12.370600 39 H 8.152588 8.197118 9.483141 10.611960 10.585454 40 H 5.907105 6.143081 7.482427 8.487851 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319673 3.649364 4.728939 5.435006 5.218836 47 H 4.008404 4.724708 5.634921 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010017 4.969382 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859428 8.783206 8.577362 5.236171 5.210872 37 H 9.129107 8.378805 9.263272 5.637375 6.806620 38 H 11.024138 9.108290 10.881030 7.021765 8.932119 39 H 9.440382 7.369198 9.486259 5.014736 8.081937 40 H 7.132113 6.466878 7.583392 2.759725 5.632366 41 H 3.363346 5.283846 4.234968 3.181685 4.520639 42 H 3.383818 7.982218 4.839177 6.933179 6.051494 43 H 2.132395 7.998778 4.107304 6.554534 4.561649 44 H 2.797583 5.158134 2.682902 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557938 3.027844 46 H 4.243008 7.410251 6.252582 2.657549 3.060027 47 H 4.430190 8.593117 6.840827 3.887165 2.515056 48 H 3.071196 7.888895 5.748351 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818532 10.104439 7.357853 5.461415 42 H 11.090582 12.234561 13.913022 11.588412 9.506421 43 H 9.720787 11.144215 13.114239 11.544326 9.240888 44 H 6.057825 7.089695 9.035814 8.288310 6.108098 45 H 4.862743 5.513392 7.320679 6.657480 4.598198 46 H 5.800479 6.886163 8.469142 6.398776 4.061228 47 H 5.352202 6.962527 8.868292 7.552950 5.162333 48 H 6.692197 8.111071 9.929696 8.105338 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490854 6.388980 6.052360 4.763450 4.409808 47 H 4.893708 6.871957 5.985336 4.911933 4.828101 48 H 3.557460 5.133456 4.547525 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713148353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2736 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000480 0.000000070 2 9 0.000000319 0.000000912 0.000000515 3 9 -0.000000125 0.000000530 0.000000011 4 8 -0.000000092 0.000000019 -0.000000027 5 7 0.000000492 -0.000000072 0.000000379 6 7 0.000000560 -0.000000377 0.000000359 7 7 0.000000760 -0.000000310 0.000000566 8 7 -0.000000134 -0.000000038 -0.000000205 9 7 -0.000000485 -0.000001820 -0.000000926 10 6 0.000000663 -0.000000653 0.000000420 11 6 0.000000728 -0.000000037 0.000000517 12 6 0.000000308 0.000000051 0.000000340 13 6 0.000000077 0.000000385 0.000000071 14 6 -0.000000116 0.000000472 0.000000127 15 6 -0.000000368 0.000000711 -0.000000129 16 6 -0.000000276 0.000000393 -0.000000110 17 6 -0.000000147 0.000000101 -0.000000091 18 6 -0.000000198 -0.000000181 -0.000000063 19 6 -0.000000457 -0.000001507 -0.000000819 20 6 -0.000000220 -0.000000507 -0.000000321 21 6 -0.000000156 -0.000000668 -0.000000358 22 6 -0.000000171 -0.000001031 -0.000000505 23 6 -0.000000400 -0.000001173 -0.000000626 24 6 -0.000000451 -0.000001022 -0.000000636 25 6 -0.000000362 -0.000000699 -0.000000487 26 6 0.000000052 0.000000524 0.000000198 27 6 -0.000000082 0.000000447 0.000000108 28 6 -0.000000021 0.000000600 0.000000214 29 6 0.000000090 0.000000940 0.000000304 30 6 0.000000186 0.000001025 0.000000478 31 6 0.000000248 0.000000776 0.000000467 32 1 0.000000705 -0.000000837 0.000000349 33 1 0.000000716 0.000000213 0.000000656 34 1 -0.000000092 -0.000000107 -0.000000132 35 1 0.000000011 0.000000720 0.000000224 36 1 -0.000000090 0.000000034 -0.000000078 37 1 -0.000000057 -0.000000546 -0.000000216 38 1 -0.000000170 -0.000001146 -0.000000490 39 1 -0.000000554 -0.000001145 -0.000000772 40 1 -0.000000436 -0.000000537 -0.000000523 41 1 -0.000000142 0.000000204 -0.000000079 42 1 0.000000098 0.000001077 0.000000382 43 1 0.000000304 0.000001251 0.000000606 44 1 0.000000489 0.000000369 0.000000505 45 1 0.000000378 0.000000012 0.000000308 46 1 -0.000000533 0.000000476 -0.000000307 47 1 -0.000000519 0.000000830 -0.000000197 48 1 -0.000000398 0.000000861 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000047 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 131 DE= 2.23D-11 DEPred=-1.63D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00238 0.00271 0.00324 0.00392 0.00628 Eigenvalues --- 0.00866 0.01009 0.01179 0.01591 0.01658 Eigenvalues --- 0.01823 0.01966 0.02075 0.02120 0.02133 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02361 0.02468 Eigenvalues --- 0.02515 0.02777 0.03117 0.03312 0.04380 Eigenvalues --- 0.04745 0.05053 0.05186 0.05479 0.05540 Eigenvalues --- 0.05614 0.05975 0.06739 0.06781 0.07285 Eigenvalues --- 0.07953 0.08502 0.08636 0.09582 0.12565 Eigenvalues --- 0.15324 0.15651 0.15747 0.15814 0.15974 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16027 0.16058 0.16223 0.17270 0.18004 Eigenvalues --- 0.19070 0.19449 0.21324 0.22029 0.22181 Eigenvalues --- 0.22762 0.22886 0.23206 0.23252 0.23725 Eigenvalues --- 0.24136 0.24184 0.24520 0.24814 0.24998 Eigenvalues --- 0.25063 0.25246 0.25789 0.26216 0.26925 Eigenvalues --- 0.28362 0.29231 0.29562 0.30242 0.31212 Eigenvalues --- 0.32566 0.33271 0.34183 0.34583 0.34667 Eigenvalues --- 0.34733 0.34946 0.35061 0.35145 0.35501 Eigenvalues --- 0.35541 0.35578 0.35600 0.35609 0.35695 Eigenvalues --- 0.35852 0.36002 0.36064 0.36387 0.36594 Eigenvalues --- 0.38717 0.40578 0.41449 0.42734 0.43279 Eigenvalues --- 0.43417 0.43975 0.45944 0.46102 0.46642 Eigenvalues --- 0.47257 0.47304 0.47539 0.47910 0.48350 Eigenvalues --- 0.48593 0.48708 0.50361 0.51804 0.52272 Eigenvalues --- 0.52838 0.53093 0.54165 0.55635 0.59994 Eigenvalues --- 0.64241 0.67094 1.31143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.97278089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38292396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.013731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977353 7.926631 6.672209 2 9 0 -1.993588 10.817225 2.821817 3 9 0 2.363555 9.382196 -0.058452 4 8 0 1.085035 8.419813 4.465509 5 7 0 1.126370 11.195102 5.090720 6 7 0 2.138337 10.916570 5.943581 7 7 0 2.709298 12.614145 4.570794 8 7 0 -0.491439 7.381720 6.489783 9 7 0 3.767681 4.254584 11.992251 10 6 0 3.059526 11.790729 5.592847 11 6 0 1.488249 12.206435 4.283096 12 6 0 -0.102307 10.427918 5.114143 13 6 0 -0.055355 9.191515 4.177613 14 6 0 -1.350354 8.337793 4.372575 15 6 0 -1.366071 7.115831 3.443480 16 6 0 -1.476981 7.878978 5.802320 17 6 0 -2.193296 7.229930 8.033612 18 6 0 -0.873908 7.013876 7.765441 19 6 0 2.984729 4.723026 11.280275 20 6 0 0.121517 6.431385 8.682718 21 6 0 -0.114374 6.372670 10.060457 22 6 0 0.817977 5.811193 10.914694 23 6 0 2.013821 5.302995 10.398424 24 6 0 2.264724 5.363641 9.025148 25 6 0 1.323212 5.924290 8.178938 26 6 0 0.067497 9.650294 2.727966 27 6 0 1.176743 9.297974 1.963417 28 6 0 1.279863 9.738294 0.655715 29 6 0 0.315436 10.527900 0.056545 30 6 0 -0.796429 10.886749 0.807883 31 6 0 -0.896784 10.445706 2.113902 32 1 0 4.015521 11.841502 6.094905 33 1 0 0.838748 12.610011 3.519877 34 1 0 0.919199 7.979482 5.321647 35 1 0 -2.207798 8.972029 4.139005 36 1 0 -2.743508 7.004470 8.934307 37 1 0 -1.027574 6.783626 10.475249 38 1 0 0.628546 5.771708 11.980932 39 1 0 3.192371 4.969774 8.626537 40 1 0 1.512458 5.966190 7.113604 41 1 0 1.953129 8.682009 2.395804 42 1 0 0.435099 10.851220 -0.970230 43 1 0 -1.586112 11.502892 0.395095 44 1 0 -0.929122 11.081867 4.837999 45 1 0 -0.242597 10.104500 6.144836 46 1 0 -0.482430 6.499387 3.616590 47 1 0 -2.255702 6.510040 3.627333 48 1 0 -1.374916 7.425193 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914147 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649275 4.234055 4.798647 0.000000 5 N 5.479467 3.876190 5.597430 2.845142 0.000000 6 N 5.970001 5.179583 6.199147 3.086736 1.352416 7 N 7.663337 5.329632 5.656408 4.499082 2.188530 8 N 2.551466 5.245295 7.418374 2.767777 4.372249 9 N 9.342497 12.663227 13.171311 9.010969 10.137971 10 C 7.248461 5.844680 6.182442 4.066028 2.084225 11 C 6.630700 4.023485 5.252764 3.812396 1.343877 12 C 4.117025 2.997208 5.824925 2.421363 1.448713 13 C 4.044875 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875193 2.438541 3.848911 15 C 3.698421 3.805333 5.595539 2.958519 5.056295 16 C 1.734963 4.217058 7.166452 2.939982 4.275570 17 C 1.718592 6.330196 9.533029 4.989453 5.950075 18 C 2.540229 6.337078 8.792236 4.087012 5.351439 19 C 8.188027 11.552853 12.274382 7.982237 9.146139 20 C 3.985085 7.619673 9.494318 4.760994 6.050221 21 C 4.700178 8.699622 10.843879 6.077239 7.035169 22 C 6.072749 9.922696 11.642629 6.961911 7.937270 23 C 6.758696 10.191714 11.229803 6.765847 7.979738 24 C 6.291631 9.292799 9.933295 5.614460 7.126115 25 C 4.977395 7.977513 8.994111 4.480393 6.112062 26 C 5.272493 2.370360 3.620481 2.359772 3.015005 27 C 6.427271 3.618835 2.345969 2.653307 3.658094 28 C 7.589744 4.070819 1.345819 4.036196 4.670665 29 C 7.834289 3.614143 2.349607 4.947250 5.142537 30 C 6.921637 2.343918 3.605512 4.796239 4.704777 31 C 5.608268 1.357257 4.059555 3.682649 3.676437 32 H 8.034910 6.918933 6.829421 4.790683 3.126245 33 H 6.814241 3.423959 5.054529 4.302632 2.133598 34 H 4.124310 4.773496 5.744497 0.976917 3.230551 35 H 2.846436 2.277195 6.219658 3.354742 4.118797 36 H 2.454007 7.243067 10.611569 6.052363 6.878264 37 H 4.423936 8.705063 11.367109 6.577020 7.286546 38 H 6.769693 10.780641 12.688289 7.981380 8.782714 39 H 7.115328 9.735585 9.776781 5.801533 7.451515 40 H 4.919000 7.365075 7.989484 3.635294 5.619844 41 H 6.570228 4.507461 2.584973 2.259648 3.776471 42 H 8.865942 4.503254 2.590041 5.990110 6.109928 43 H 7.357129 2.554438 4.505876 5.762696 5.431499 44 H 4.185104 2.295237 6.140508 3.358885 2.074063 45 H 3.535551 3.823140 6.767166 2.724136 2.043195 46 H 4.195054 4.643165 5.469566 2.620237 5.177937 47 H 3.434936 4.389693 6.570527 3.938311 5.960681 48 H 4.593059 3.474055 4.882166 3.364392 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439506 6.426936 0.000000 9 N 9.144574 11.228556 7.628646 0.000000 10 C 1.317482 1.358406 5.731771 9.911980 0.000000 11 C 2.200812 1.319075 5.662729 11.307467 2.087384 12 C 2.438695 3.602768 3.364986 10.019742 3.476148 13 C 3.302535 4.417272 2.968443 10.002872 4.296660 14 C 4.614013 5.899767 2.476768 10.046210 5.732266 15 C 5.742560 6.936204 3.180509 10.374181 6.786779 16 C 4.724134 6.439208 1.300447 8.885828 5.993795 17 C 6.059916 8.063269 2.302774 7.749628 7.372270 18 C 5.255836 7.376188 1.381628 6.857402 6.558231 19 C 8.219287 10.361600 6.488545 1.157307 9.072203 20 C 5.629149 7.863272 2.467350 5.383863 6.848487 21 C 6.532259 8.778698 3.729622 4.825812 7.706397 22 C 7.247081 9.492224 4.874522 3.504984 8.312728 23 C 7.167521 9.375387 5.086738 2.591423 8.141116 24 C 6.351933 8.521075 4.254075 3.506078 7.329383 25 C 5.530291 7.726196 2.875814 4.827494 6.642121 26 C 4.028897 4.377161 4.428329 11.341606 4.662751 27 C 4.402978 4.488221 5.190649 11.520687 4.788680 28 C 5.485146 5.063757 6.536612 12.836563 5.635154 29 C 6.175048 5.519188 7.206667 13.918821 6.306775 30 C 5.915161 5.425266 6.682981 13.780668 6.211397 31 C 4.909186 4.872604 5.357298 12.556632 5.437328 32 H 2.098147 2.150839 6.352816 9.612567 1.081002 33 H 3.229708 2.145554 6.158309 12.254507 3.146472 34 H 3.240306 5.024772 1.926592 8.153874 4.379515 35 H 5.091818 6.134270 3.316795 10.937737 6.148449 36 H 6.934073 8.957778 3.345121 7.701199 8.230968 37 H 6.902190 9.100645 4.065599 5.629548 8.100205 38 H 8.074571 10.298477 5.830886 3.486540 9.107465 39 H 6.608602 8.667111 4.894247 3.488626 7.466348 40 H 5.125128 7.217591 2.531497 5.640640 6.215415 41 H 4.196937 4.556760 4.942400 10.723175 4.594489 42 H 7.120819 6.243623 8.279353 14.921381 7.130517 43 H 6.708277 6.092773 7.438251 14.686561 6.977207 44 H 3.264802 3.956939 4.075665 10.947834 4.120873 45 H 2.523650 4.182058 2.755801 9.192176 3.748611 46 H 5.638688 6.963325 3.005633 9.656825 6.667034 47 H 6.640036 7.924736 3.473625 10.551780 7.746004 48 H 6.091839 6.952062 4.187224 11.338732 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551768 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562303 1.535140 0.000000 16 C 5.461457 2.976645 2.526548 1.506890 2.481697 17 C 7.237800 4.808603 4.825696 3.916773 4.665473 18 C 6.683500 4.390949 4.276055 3.673050 4.351088 19 C 10.353810 8.949680 8.925094 8.920527 9.277410 20 C 7.387545 5.362565 5.286357 4.937421 5.489171 21 C 8.365352 6.396188 6.523590 6.143400 6.775207 22 C 9.237233 7.470440 7.587987 7.340619 7.892477 23 C 9.237475 7.659404 7.622373 7.539133 7.942374 24 C 8.361447 6.822441 6.598028 6.600061 6.885337 25 C 7.393928 5.630963 5.346570 5.240358 5.574637 26 C 3.312224 2.515427 1.525466 2.537262 2.998430 27 C 3.733242 3.583269 2.536151 3.621078 3.663091 28 C 4.392384 4.718427 3.805987 4.763874 4.652947 29 C 4.696457 5.075806 4.348174 5.118549 5.093232 30 C 4.363305 4.385910 3.844228 4.417130 4.635805 31 C 3.673411 3.103700 2.557323 3.122600 3.616086 32 H 3.130963 4.462804 5.222114 6.635888 7.636987 33 H 1.080384 2.861608 3.594184 4.875563 5.920565 34 H 4.389708 2.661085 1.930698 2.485960 3.081536 35 H 4.913542 2.739269 2.163948 1.091797 2.153539 36 H 8.161002 5.769713 5.885190 4.952578 5.662060 37 H 8.606914 6.548163 6.812000 6.305731 7.047745 38 H 10.069830 8.328700 8.547198 8.269700 8.869795 39 H 8.610387 7.278953 6.940010 7.076446 7.228349 40 H 6.852227 5.149012 4.634738 4.618813 4.803896 41 H 4.024868 3.829149 2.732846 3.865114 3.816757 42 H 5.526588 6.122710 5.430972 6.168527 6.056252 43 H 5.006318 5.062277 4.689682 5.088593 5.346716 44 H 2.723279 1.089737 2.184722 2.814960 4.226707 45 H 3.298490 1.089316 2.176825 2.736656 4.182303 46 H 6.074389 4.221435 2.782928 2.168995 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883464 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605856 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265992 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869706 6.254537 5.763080 10.292240 6.769295 27 C 4.877804 7.244393 6.563974 10.535787 7.381045 28 C 6.127380 8.531594 7.912609 11.871847 8.758435 29 C 6.575978 8.989102 8.555115 12.914868 9.551434 30 C 5.869774 8.217952 7.963213 12.726336 9.094279 31 C 4.530911 6.860403 6.611949 11.482056 7.765375 32 H 6.778996 7.973368 7.071292 8.866978 7.150483 33 H 5.740629 7.649338 7.230127 11.270916 8.083611 34 H 2.445981 4.195737 3.181156 7.097617 3.785458 35 H 2.120253 4.266508 4.331820 9.798679 5.703149 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820583 2.742204 2.723910 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783512 4.021947 2.686499 4.590663 2.147845 41 H 4.900496 7.147465 6.293473 9.781184 6.924261 42 H 7.639222 10.054421 9.630715 13.933063 10.621331 43 H 6.510203 8.773473 8.659128 13.614195 9.865134 44 H 3.389479 5.162122 5.012137 9.861846 6.124760 45 H 2.567872 3.954220 3.546388 8.108553 4.479419 46 H 2.769443 4.792790 4.198919 8.597018 5.102453 47 H 2.685324 4.465135 4.391713 9.445796 5.586973 48 H 3.436884 5.699005 5.407380 10.257671 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033762 9.073281 9.029015 7.928285 6.721088 27 C 8.705541 9.613101 9.370694 8.156636 7.073606 28 C 10.085658 10.994640 10.729910 9.494996 8.434892 29 C 10.841077 11.849020 11.710620 10.531151 9.390534 30 C 10.317570 11.424325 11.447895 10.363341 9.135170 31 C 8.963790 10.093218 10.176070 9.142639 7.883924 32 H 7.917687 8.355793 8.079552 7.322179 6.826795 33 H 9.088018 10.045282 10.103846 9.211477 8.163359 34 H 5.109446 5.999491 5.842555 4.729586 3.542761 35 H 6.797256 8.065740 8.394296 7.543097 6.170721 36 H 2.929118 4.246176 5.260307 5.270954 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267680 9.060995 8.686964 7.420031 6.437892 42 H 11.917861 12.915103 12.748391 11.548534 10.429318 43 H 11.041034 12.199878 12.307105 11.269301 10.008655 44 H 7.079155 8.231560 8.542517 7.773736 6.544883 45 H 5.410646 6.504525 6.799918 6.087578 4.905455 46 H 6.455614 7.444930 7.325019 6.171651 4.940253 47 H 6.781537 7.939869 8.095274 7.133364 5.819694 48 H 7.837379 8.942256 8.944785 7.837640 6.554600 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632457 5.621155 6.441436 7.202637 7.212421 33 H 3.159411 3.675105 4.079799 4.074765 3.605322 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308953 8.319966 9.601895 10.029275 9.214227 37 H 8.332908 9.145066 10.510831 11.152249 10.504618 38 H 10.048661 10.634175 12.017428 12.841745 12.370579 39 H 8.152622 8.197148 9.483168 10.611988 10.585484 40 H 5.907144 6.143119 7.482460 8.487882 8.324961 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037018 45 H 3.460847 4.488794 5.708103 6.128455 5.422334 46 H 3.319681 3.649373 4.728951 5.435019 5.218848 47 H 4.008404 4.724708 5.634923 5.958564 5.406881 48 H 2.672289 3.194732 3.928175 4.238168 3.852595 31 32 33 34 35 31 C 0.000000 32 H 6.475134 0.000000 33 H 3.110153 4.160921 0.000000 34 H 4.435052 5.010024 4.969371 0.000000 35 H 2.826928 7.126648 4.785360 3.487392 0.000000 36 H 7.859416 8.783140 8.577336 5.236161 5.210873 37 H 9.129077 8.378683 9.263213 5.637340 6.806616 38 H 11.024118 9.108201 10.880995 7.021739 8.932118 39 H 9.440415 7.369354 9.486345 5.014773 8.081943 40 H 7.132148 6.467022 7.583477 2.759784 5.632371 41 H 3.363347 5.283862 4.234924 3.181684 4.520638 42 H 3.383818 7.982244 4.839147 6.933178 6.051491 43 H 2.132396 7.998798 4.107300 6.554534 4.561647 44 H 2.797579 5.158134 2.682915 3.643487 2.564180 45 H 4.097903 4.599048 3.786463 2.557951 3.027847 46 H 4.243017 7.410250 6.252567 2.657529 3.060028 47 H 4.430192 8.593116 6.840820 3.887153 2.515054 48 H 3.071203 7.888897 5.748337 3.758117 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316830 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282465 4.951336 4.297472 0.000000 40 H 4.744073 4.291924 4.950758 2.470611 0.000000 41 H 8.223415 8.818496 10.104408 7.357883 5.461456 42 H 11.090577 12.234530 13.912997 11.588438 9.506450 43 H 9.720777 11.144188 13.114221 11.544356 9.240918 44 H 6.057797 7.089651 9.035796 8.288389 6.108178 45 H 4.862703 5.513335 7.320656 6.657571 4.598297 46 H 5.800491 6.886158 8.469121 6.398706 4.061155 47 H 5.352232 6.962549 8.868294 7.552877 5.162256 48 H 6.692213 8.111071 9.929682 8.105284 5.719393 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970747 4.510908 0.000000 45 H 4.571644 7.186169 6.067952 1.770420 0.000000 46 H 3.490860 6.388993 6.052372 4.763454 4.409805 47 H 4.893708 6.871961 5.985339 4.911938 4.828100 48 H 3.557454 5.133462 4.547536 4.419073 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716665032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000006 0.000021 -0.000023 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3145 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2601 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000000401 0.000000142 2 9 0.000000229 0.000000976 0.000000569 3 9 -0.000000169 0.000000524 0.000000067 4 8 -0.000000064 0.000000027 -0.000000189 5 7 0.000000564 -0.000000297 0.000000598 6 7 0.000000499 -0.000000714 0.000000160 7 7 0.000000874 -0.000000513 0.000000492 8 7 -0.000000156 0.000000071 -0.000000248 9 7 -0.000000367 -0.000001876 -0.000000800 10 6 0.000000585 -0.000000172 0.000000385 11 6 0.000000552 0.000000113 0.000000560 12 6 0.000000495 0.000000516 0.000000349 13 6 -0.000000032 -0.000000110 0.000000300 14 6 -0.000000006 0.000000775 -0.000000071 15 6 -0.000000584 0.000000590 -0.000000213 16 6 0.000000107 0.000000150 0.000000121 17 6 0.000000008 0.000000048 -0.000000043 18 6 -0.000000299 -0.000000158 -0.000000042 19 6 -0.000000716 -0.000001368 -0.000001066 20 6 -0.000000266 -0.000000473 -0.000000519 21 6 -0.000000177 -0.000000747 -0.000000191 22 6 -0.000000345 -0.000001005 -0.000000452 23 6 -0.000000145 -0.000001290 -0.000000602 24 6 -0.000000397 -0.000001006 -0.000000562 25 6 -0.000000378 -0.000000585 -0.000000523 26 6 0.000000186 0.000000539 0.000000136 27 6 -0.000000100 0.000000410 0.000000146 28 6 -0.000000026 0.000000684 -0.000000049 29 6 0.000000113 0.000000876 0.000000444 30 6 0.000000163 0.000001021 0.000000530 31 6 0.000000261 0.000000807 0.000000145 32 1 0.000000696 -0.000000924 0.000000378 33 1 0.000000744 0.000000247 0.000000708 34 1 -0.000000184 -0.000000015 -0.000000126 35 1 0.000000105 0.000000768 0.000000258 36 1 -0.000000162 0.000000054 -0.000000084 37 1 -0.000000057 -0.000000620 -0.000000222 38 1 -0.000000204 -0.000001183 -0.000000506 39 1 -0.000000538 -0.000001076 -0.000000785 40 1 -0.000000386 -0.000000524 -0.000000480 41 1 -0.000000145 0.000000177 -0.000000032 42 1 0.000000121 0.000001070 0.000000383 43 1 0.000000324 0.000001249 0.000000641 44 1 0.000000498 0.000000328 0.000000564 45 1 0.000000298 -0.000000022 0.000000272 46 1 -0.000000449 0.000000497 -0.000000258 47 1 -0.000000464 0.000000882 -0.000000184 48 1 -0.000000404 0.000000879 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000073 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 132 DE= 1.27D-11 DEPred=-3.01D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00291 0.00365 0.00416 0.00646 Eigenvalues --- 0.00866 0.01013 0.01177 0.01599 0.01658 Eigenvalues --- 0.01823 0.01966 0.02078 0.02120 0.02133 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02368 0.02469 Eigenvalues --- 0.02515 0.02776 0.03117 0.03312 0.04381 Eigenvalues --- 0.04744 0.05069 0.05187 0.05478 0.05540 Eigenvalues --- 0.05614 0.05977 0.06739 0.06791 0.07305 Eigenvalues --- 0.07889 0.08502 0.08632 0.09582 0.12571 Eigenvalues --- 0.15325 0.15644 0.15747 0.15813 0.15974 Eigenvalues --- 0.15992 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16027 0.16058 0.16223 0.17274 0.18001 Eigenvalues --- 0.19066 0.19449 0.21341 0.22029 0.22177 Eigenvalues --- 0.22765 0.22940 0.23204 0.23259 0.23725 Eigenvalues --- 0.24136 0.24185 0.24524 0.24815 0.24998 Eigenvalues --- 0.25064 0.25248 0.25789 0.26214 0.26923 Eigenvalues --- 0.28353 0.29230 0.29562 0.30247 0.31210 Eigenvalues --- 0.32567 0.33272 0.34183 0.34583 0.34666 Eigenvalues --- 0.34733 0.34946 0.35057 0.35144 0.35501 Eigenvalues --- 0.35541 0.35578 0.35600 0.35609 0.35694 Eigenvalues --- 0.35852 0.36002 0.36064 0.36387 0.36594 Eigenvalues --- 0.38713 0.40589 0.41449 0.42733 0.43279 Eigenvalues --- 0.43417 0.43962 0.45944 0.46101 0.46643 Eigenvalues --- 0.47257 0.47302 0.47539 0.47910 0.48343 Eigenvalues --- 0.48590 0.48708 0.50347 0.51785 0.52270 Eigenvalues --- 0.52832 0.53090 0.54154 0.55635 0.59987 Eigenvalues --- 0.64228 0.67092 1.31125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.05809729D-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= 2.44295107D-03 Quartic linear search produced a step of -0.59617. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 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0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.366970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926604 6.672200 2 9 0 -1.993580 10.817238 2.821826 3 9 0 2.363543 9.382184 -0.058460 4 8 0 1.085031 8.419798 4.465501 5 7 0 1.126386 11.195091 5.090717 6 7 0 2.138362 10.916545 5.943561 7 7 0 2.709310 12.614137 4.570790 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767686 4.254617 11.992266 10 6 0 3.059549 11.790707 5.592828 11 6 0 1.488256 12.206434 4.283103 12 6 0 -0.102295 10.427912 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350359 8.337798 4.372576 15 6 0 -1.366092 7.115841 3.443475 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193304 7.229904 8.033604 18 6 0 -0.873912 7.013869 7.765440 19 6 0 2.984733 4.723052 11.280287 20 6 0 0.121515 6.431386 8.682719 21 6 0 -0.114395 6.372637 10.060455 22 6 0 0.817958 5.811170 10.914694 23 6 0 2.013823 5.303013 10.398433 24 6 0 2.264745 5.363692 9.025161 25 6 0 1.323230 5.924331 8.178948 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176737 9.297966 1.963413 28 6 0 1.279856 9.738289 0.655711 29 6 0 0.315432 10.527903 0.056546 30 6 0 -0.796427 10.886758 0.807888 31 6 0 -0.896781 10.445713 2.113907 32 1 0 4.015550 11.841472 6.094875 33 1 0 0.838746 12.610022 3.519897 34 1 0 0.919197 7.979475 5.321644 35 1 0 -2.207798 8.972043 4.139015 36 1 0 -2.743519 7.004433 8.934294 37 1 0 -1.027612 6.783561 10.475240 38 1 0 0.628511 5.771659 11.980929 39 1 0 3.192408 4.969857 8.626556 40 1 0 1.512491 5.966256 7.113618 41 1 0 1.953121 8.681995 2.395796 42 1 0 0.435095 10.851224 -0.970229 43 1 0 -1.586107 11.502907 0.395105 44 1 0 -0.929107 11.081866 4.838008 45 1 0 -0.242581 10.104491 6.144838 46 1 0 -0.482453 6.499391 3.616575 47 1 0 -2.255725 6.510055 3.627332 48 1 0 -1.374943 7.425209 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479494 3.876187 5.597429 2.845146 0.000000 6 N 5.970034 5.179579 6.199132 3.086732 1.352415 7 N 7.663364 5.329624 5.656415 4.499094 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372242 9 N 9.342498 12.663220 13.171316 9.010969 10.137949 10 C 7.248493 5.844673 6.182432 4.066032 2.084225 11 C 6.630723 4.023478 5.252779 3.812410 1.343877 12 C 4.117049 2.997209 5.824925 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698405 3.805329 5.595538 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330204 9.533031 4.989458 5.950096 18 C 2.540229 6.337080 8.792238 4.087015 5.351444 19 C 8.188027 11.552846 12.274387 7.982237 9.146120 20 C 3.985085 7.619671 9.494321 4.760995 6.050217 21 C 4.700177 8.699629 10.843892 6.077252 7.035189 22 C 6.072748 9.922700 11.642642 6.961922 7.937282 23 C 6.758696 10.191709 11.229807 6.765847 7.979723 24 C 6.291633 9.292786 9.933289 5.614447 7.126074 25 C 4.977397 7.977501 8.994104 4.480378 6.112023 26 C 5.272500 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921644 2.343918 3.605512 4.796239 4.704775 31 C 5.608277 1.357258 4.059555 3.682649 3.676435 32 H 8.034944 6.918926 6.829404 4.790684 3.126245 33 H 6.814258 3.423952 5.054560 4.302650 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243076 10.611570 6.052369 6.878289 37 H 4.423934 8.705079 11.367129 6.577043 7.286590 38 H 6.769691 10.780649 12.688307 7.981398 8.782740 39 H 7.115331 9.735565 9.776766 5.801509 7.451452 40 H 4.919004 7.365055 7.989466 3.635260 5.619779 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357138 2.554438 4.505876 5.762696 5.431496 44 H 4.185127 2.295239 6.140510 3.358886 2.074062 45 H 3.535581 3.823142 6.767165 2.724136 2.043196 46 H 4.195039 4.643159 5.469559 2.620237 5.177939 47 H 3.434908 4.389690 6.570527 3.938311 5.960682 48 H 4.593043 3.474048 4.882169 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426933 0.000000 9 N 9.144550 11.228537 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911958 0.000000 11 C 2.200812 1.319075 5.662725 11.307448 2.087384 12 C 2.438696 3.602768 3.364977 10.019723 3.476148 13 C 3.302531 4.417276 2.968440 10.002867 4.296660 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742559 6.936209 3.180522 10.374204 6.786781 16 C 4.724141 6.439214 1.300447 8.885829 5.993803 17 C 6.059945 8.063292 2.302774 7.749628 7.372299 18 C 5.255846 7.376196 1.381629 6.857402 6.558243 19 C 8.219266 10.361584 6.488546 1.157307 9.072185 20 C 5.629148 7.863273 2.467350 5.383863 6.848489 21 C 6.532290 8.778727 3.729625 4.825811 7.706432 22 C 7.247102 9.492244 4.874524 3.504984 8.312753 23 C 7.167505 9.375375 5.086739 2.591423 8.141103 24 C 6.351882 8.521034 4.254074 3.506078 7.329336 25 C 5.530243 7.726159 2.875812 4.827494 6.642077 26 C 4.028888 4.377163 4.428328 11.341603 4.662745 27 C 4.402965 4.488227 5.190649 11.520689 4.788673 28 C 5.485133 5.063761 6.536612 12.836566 5.635144 29 C 6.175036 5.519187 7.206667 13.918821 6.306764 30 C 5.915152 5.425261 6.682980 13.780665 6.211387 31 C 4.909178 4.872599 5.357297 12.556628 5.437320 32 H 2.098146 2.150840 6.352814 9.612545 1.081002 33 H 3.229708 2.145554 6.158304 12.254489 3.146472 34 H 3.240297 5.024776 1.926592 8.153873 4.379514 35 H 5.091815 6.134266 3.316793 10.937736 6.148446 36 H 6.934109 8.957806 3.345121 7.701199 8.231004 37 H 6.902250 9.100700 4.065604 5.629547 8.100268 38 H 8.074609 10.298514 5.830889 3.486540 9.107509 39 H 6.608522 8.667043 4.894245 3.488626 7.466268 40 H 5.125047 7.217525 2.531494 5.640640 6.215338 41 H 4.196923 4.556770 4.942400 10.723178 4.594484 42 H 7.120807 6.243621 8.279354 14.921382 7.130505 43 H 6.708268 6.092765 7.438250 14.686557 6.977197 44 H 3.264804 3.956936 4.075654 10.947812 4.120872 45 H 2.523655 4.182058 2.755788 9.192153 3.748614 46 H 5.638686 6.963332 3.005650 9.656857 6.667037 47 H 6.640036 7.924739 3.473636 10.551805 7.746005 48 H 6.091837 6.952067 4.187235 11.338757 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237817 4.808619 4.825702 3.916773 4.665466 18 C 6.683505 4.390950 4.276057 3.673052 4.351094 19 C 10.353793 8.949663 8.925090 8.920531 9.277432 20 C 7.387543 5.362558 5.286356 4.937423 5.489183 21 C 8.365373 6.396200 6.523600 6.143405 6.775213 22 C 9.237246 7.470444 7.587994 7.340623 7.892487 23 C 9.237462 7.659389 7.622369 7.539137 7.942393 24 C 8.361410 6.822408 6.598014 6.600063 6.885364 25 C 7.393893 5.630930 5.346554 5.240359 5.574662 26 C 3.312230 2.515427 1.525467 2.537262 2.998428 27 C 3.733254 3.583269 2.536151 3.621078 3.663091 28 C 4.392396 4.718427 3.805988 4.763874 4.652945 29 C 4.696463 5.075806 4.348174 5.118549 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594193 4.875565 5.920572 34 H 4.389713 2.661079 1.930696 2.485962 3.081547 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161024 5.769732 5.885198 4.952578 5.662050 37 H 8.606957 6.548194 6.812020 6.305737 7.047745 38 H 10.069857 8.328715 8.547210 8.269705 8.869802 39 H 8.610329 7.278905 6.939987 7.076447 7.228382 40 H 6.852169 5.148961 4.634710 4.618813 4.803929 41 H 4.024884 3.829148 2.732846 3.865114 3.816758 42 H 5.526594 6.122711 5.430972 6.168527 6.056248 43 H 5.006315 5.062278 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074396 4.221434 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871849 8.758437 29 C 6.575979 8.989105 8.555117 12.914868 9.551436 30 C 5.869775 8.217957 7.963215 12.726334 9.094280 31 C 4.530913 6.860409 6.611951 11.482052 7.765375 32 H 6.779004 7.973400 7.071306 8.866960 7.150488 33 H 5.740633 7.649350 7.230129 11.270901 8.083607 34 H 2.445983 4.195742 3.181159 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401412 40 H 3.783511 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054424 9.630716 13.933064 10.621333 43 H 6.510205 8.773478 8.659130 13.614191 9.865133 44 H 3.389480 5.162135 5.012135 9.861826 6.124751 45 H 2.567877 3.954239 3.546389 8.108531 4.479409 46 H 2.769444 4.792786 4.198929 8.597048 5.102471 47 H 2.685321 4.465121 4.391716 9.445819 5.586984 48 H 3.436884 5.698998 5.407386 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029014 7.928274 6.721076 27 C 8.705553 9.613111 9.370695 8.156627 7.073595 28 C 10.085670 10.994651 10.729912 9.494988 8.434883 29 C 10.841087 11.849029 11.710621 10.531143 9.390524 30 C 10.317579 11.424332 11.447893 10.363330 9.135160 31 C 8.963799 10.093225 10.176068 9.142627 7.883912 32 H 7.917728 8.355824 8.079540 7.322126 6.826749 33 H 9.088033 10.045290 10.103833 9.211445 8.163329 34 H 5.109459 5.999501 5.842554 4.729573 3.542746 35 H 6.797256 8.065739 8.394295 7.543094 6.170719 36 H 2.929112 4.246172 5.260308 5.270959 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686967 7.420022 6.437882 42 H 11.917871 12.915112 12.748392 11.548526 10.429310 43 H 11.041041 12.199884 12.307102 11.269291 10.008645 44 H 7.079162 8.231560 8.542499 7.773703 6.544850 45 H 5.410657 6.504527 6.799898 6.087538 4.905416 46 H 6.455626 7.444948 7.325047 6.171687 4.940287 47 H 6.781537 7.939875 8.095294 7.133397 5.819725 48 H 7.837387 8.942269 8.944806 7.837667 6.554624 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621144 6.441421 7.202621 7.212408 33 H 3.159427 3.675132 4.079827 4.074786 3.605332 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214233 37 H 8.332927 9.145086 10.510850 11.152267 10.504635 38 H 10.048675 10.634191 12.017444 12.841760 12.370591 39 H 8.152602 8.197130 9.483152 10.611972 10.585466 40 H 5.907121 6.143097 7.482440 8.487864 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010020 4.969379 0.000000 35 H 2.826930 7.126645 4.785355 3.487392 0.000000 36 H 7.859423 8.783180 8.577351 5.236167 5.210872 37 H 9.129095 8.378755 9.263247 5.637360 6.806618 38 H 11.024129 9.108254 10.881014 7.021754 8.932118 39 H 9.440396 7.369264 9.486296 5.014751 8.081939 40 H 7.132127 6.466939 7.583429 2.759750 5.632368 41 H 3.363346 5.283852 4.234952 3.181684 4.520639 42 H 3.383818 7.982227 4.839167 6.933178 6.051494 43 H 2.132396 7.998785 4.107303 6.554534 4.561648 44 H 2.797582 5.158134 2.682906 3.643482 2.564175 45 H 4.097904 4.599052 3.786459 2.557943 3.027844 46 H 4.243010 7.410251 6.252577 2.657542 3.060027 47 H 4.430191 8.593117 6.840825 3.887161 2.515055 48 H 3.071198 7.888897 5.748347 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818516 10.104426 7.357865 5.461432 42 H 11.090580 12.234548 13.913011 11.588423 9.506433 43 H 9.720783 11.144204 13.114232 11.544338 9.240900 44 H 6.057813 7.089676 9.035806 8.288343 6.108131 45 H 4.862727 5.513368 7.320669 6.657517 4.598239 46 H 5.800485 6.886163 8.469135 6.398749 4.061200 47 H 5.352214 6.962536 8.868293 7.552920 5.162302 48 H 6.692204 8.111072 9.929691 8.105318 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388984 6.052363 4.763451 4.409807 47 H 4.893709 6.871959 5.985337 4.911935 4.828100 48 H 3.557460 5.133458 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714149087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000000 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000005 -0.000012 0.000013 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000460 0.000000089 2 9 0.000000298 0.000000939 0.000000540 3 9 -0.000000148 0.000000517 0.000000023 4 8 -0.000000080 0.000000008 -0.000000080 5 7 0.000000491 -0.000000156 0.000000483 6 7 0.000000519 -0.000000477 0.000000236 7 7 0.000000846 -0.000000333 0.000000583 8 7 -0.000000179 -0.000000001 -0.000000102 9 7 -0.000000492 -0.000001794 -0.000000923 10 6 0.000000667 -0.000000537 0.000000377 11 6 0.000000636 -0.000000025 0.000000567 12 6 0.000000372 0.000000201 0.000000344 13 6 0.000000063 0.000000284 0.000000163 14 6 -0.000000070 0.000000566 0.000000044 15 6 -0.000000422 0.000000667 -0.000000158 16 6 -0.000000078 0.000000298 0.000000017 17 6 -0.000000048 0.000000048 -0.000000085 18 6 -0.000000178 -0.000000156 -0.000000157 19 6 -0.000000386 -0.000001567 -0.000000761 20 6 -0.000000251 -0.000000496 -0.000000405 21 6 -0.000000171 -0.000000721 -0.000000354 22 6 -0.000000303 -0.000001028 -0.000000463 23 6 -0.000000377 -0.000001168 -0.000000657 24 6 -0.000000425 -0.000000956 -0.000000708 25 6 -0.000000391 -0.000000628 -0.000000483 26 6 0.000000086 0.000000513 0.000000194 27 6 -0.000000065 0.000000417 0.000000089 28 6 -0.000000045 0.000000633 0.000000142 29 6 0.000000106 0.000000916 0.000000348 30 6 0.000000211 0.000001034 0.000000465 31 6 0.000000221 0.000000801 0.000000377 32 1 0.000000708 -0.000000869 0.000000345 33 1 0.000000709 0.000000246 0.000000663 34 1 -0.000000129 -0.000000082 -0.000000128 35 1 0.000000016 0.000000746 0.000000225 36 1 -0.000000122 0.000000031 -0.000000082 37 1 -0.000000076 -0.000000604 -0.000000213 38 1 -0.000000189 -0.000001193 -0.000000487 39 1 -0.000000516 -0.000001097 -0.000000765 40 1 -0.000000405 -0.000000507 -0.000000485 41 1 -0.000000152 0.000000187 -0.000000068 42 1 0.000000102 0.000001074 0.000000391 43 1 0.000000312 0.000001260 0.000000622 44 1 0.000000495 0.000000352 0.000000523 45 1 0.000000356 -0.000000002 0.000000285 46 1 -0.000000512 0.000000484 -0.000000291 47 1 -0.000000513 0.000000843 -0.000000192 48 1 -0.000000399 0.000000869 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 133 DE= 1.32D-11 DEPred=-3.37D-11 R=-3.92D-01 Trust test=-3.92D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00292 0.00371 0.00437 0.00668 Eigenvalues --- 0.00866 0.01018 0.01176 0.01606 0.01657 Eigenvalues --- 0.01824 0.01966 0.02080 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02263 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02376 0.02470 Eigenvalues --- 0.02516 0.02775 0.03117 0.03313 0.04381 Eigenvalues --- 0.04744 0.05080 0.05189 0.05477 0.05540 Eigenvalues --- 0.05614 0.05979 0.06739 0.06795 0.07318 Eigenvalues --- 0.07820 0.08501 0.08629 0.09578 0.12562 Eigenvalues --- 0.15323 0.15624 0.15747 0.15812 0.15974 Eigenvalues --- 0.15991 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16027 0.16056 0.16223 0.17277 0.17990 Eigenvalues --- 0.19063 0.19449 0.21348 0.22028 0.22169 Eigenvalues --- 0.22772 0.22940 0.23202 0.23261 0.23725 Eigenvalues --- 0.24136 0.24169 0.24531 0.24820 0.24998 Eigenvalues --- 0.25065 0.25253 0.25789 0.26212 0.26922 Eigenvalues --- 0.28326 0.29228 0.29562 0.30243 0.31144 Eigenvalues --- 0.32564 0.33271 0.34183 0.34581 0.34666 Eigenvalues --- 0.34733 0.34945 0.35048 0.35137 0.35500 Eigenvalues --- 0.35541 0.35578 0.35600 0.35609 0.35692 Eigenvalues --- 0.35851 0.35999 0.36059 0.36386 0.36593 Eigenvalues --- 0.38704 0.40592 0.41400 0.42734 0.43242 Eigenvalues --- 0.43419 0.43937 0.45938 0.46100 0.46623 Eigenvalues --- 0.47257 0.47300 0.47539 0.47889 0.48305 Eigenvalues --- 0.48565 0.48709 0.50291 0.51747 0.52272 Eigenvalues --- 0.52813 0.53060 0.54140 0.55635 0.59966 Eigenvalues --- 0.64225 0.67094 1.31060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.02493580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44310418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84482 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000029 0.000004 NO Predicted change in Energy=-1.903162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926577 6.672191 2 9 0 -1.993571 10.817253 2.821838 3 9 0 2.363528 9.382172 -0.058471 4 8 0 1.085027 8.419784 4.465493 5 7 0 1.126403 11.195078 5.090715 6 7 0 2.138389 10.916518 5.943544 7 7 0 2.709325 12.614125 4.570786 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767692 4.254656 11.992283 10 6 0 3.059574 11.790682 5.592810 11 6 0 1.488266 12.206430 4.283109 12 6 0 -0.102281 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177611 14 6 0 -1.350363 8.337803 4.372578 15 6 0 -1.366111 7.115850 3.443470 16 6 0 -1.476987 7.878973 5.802319 17 6 0 -2.193313 7.229877 8.033594 18 6 0 -0.873917 7.013861 7.765438 19 6 0 2.984738 4.723082 11.280300 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114418 6.372602 10.060451 22 6 0 0.817936 5.811144 10.914694 23 6 0 2.013825 5.303033 10.398442 24 6 0 2.264768 5.363747 9.025176 25 6 0 1.323250 5.924377 8.178959 26 6 0 0.067495 9.650291 2.727966 27 6 0 1.176730 9.297958 1.963407 28 6 0 1.279847 9.738283 0.655706 29 6 0 0.315427 10.527907 0.056547 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896778 10.445722 2.113913 32 1 0 4.015581 11.841437 6.094846 33 1 0 0.838749 12.610030 3.519916 34 1 0 0.919197 7.979468 5.321639 35 1 0 -2.207798 8.972056 4.139023 36 1 0 -2.743532 7.004396 8.934280 37 1 0 -1.027654 6.783490 10.475231 38 1 0 0.628473 5.771605 11.980925 39 1 0 3.192449 4.969948 8.626578 40 1 0 1.512528 5.966328 7.113633 41 1 0 1.953110 8.681980 2.395786 42 1 0 0.435088 10.851230 -0.970228 43 1 0 -1.586103 11.502926 0.395117 44 1 0 -0.929092 11.081864 4.838019 45 1 0 -0.242564 10.104481 6.144841 46 1 0 -0.482475 6.499394 3.616562 47 1 0 -2.255747 6.510070 3.627330 48 1 0 -1.374966 7.425223 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914173 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479520 3.876183 5.597430 2.845149 0.000000 6 N 5.970066 5.179575 6.199120 3.086728 1.352415 7 N 7.663390 5.329616 5.656423 4.499103 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372235 9 N 9.342498 12.663210 13.171324 9.010968 10.137924 10 C 7.248523 5.844666 6.182425 4.066034 2.084225 11 C 6.630745 4.023471 5.252793 3.812421 1.343877 12 C 4.117072 2.997209 5.824926 2.421364 1.448712 13 C 4.044894 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698389 3.805327 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275579 17 C 1.718592 6.330211 9.533032 4.989464 5.950115 18 C 2.540229 6.337081 8.792240 4.087018 5.351448 19 C 8.188028 11.552838 12.274394 7.982237 9.146097 20 C 3.985085 7.619669 9.494324 4.760997 6.050212 21 C 4.700175 8.699636 10.843906 6.077268 7.035210 22 C 6.072747 9.922703 11.642657 6.961935 7.937294 23 C 6.758697 10.191702 11.229813 6.765847 7.979704 24 C 6.291635 9.292771 9.933284 5.614433 7.126028 25 C 4.977400 7.977487 8.994097 4.480362 6.111979 26 C 5.272506 2.370360 3.620481 2.359771 3.015002 27 C 6.427278 3.618835 2.345969 2.653306 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834296 3.614143 2.349607 4.947249 5.142533 30 C 6.921649 2.343918 3.605512 4.796239 4.704772 31 C 5.608285 1.357258 4.059555 3.682649 3.676432 32 H 8.034976 6.918919 6.829391 4.790683 3.126245 33 H 6.814275 3.423945 5.054589 4.302665 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277196 6.219660 3.354741 4.118791 36 H 2.454006 7.243084 10.611571 6.052375 6.878314 37 H 4.423930 8.705094 11.367152 6.577069 7.286637 38 H 6.769689 10.780657 12.688328 7.981417 8.782766 39 H 7.115333 9.735542 9.776753 5.801484 7.451383 40 H 4.919009 7.365033 7.989447 3.635223 5.619708 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357144 2.554438 4.505876 5.762696 5.431492 44 H 4.185150 2.295239 6.140513 3.358887 2.074061 45 H 3.535610 3.823143 6.767166 2.724136 2.043197 46 H 4.195025 4.643157 5.469553 2.620237 5.177940 47 H 3.434882 4.389690 6.570525 3.938311 5.960682 48 H 4.593028 3.474045 4.882168 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426930 0.000000 9 N 9.144522 11.228512 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911931 0.000000 11 C 2.200812 1.319075 5.662720 11.307425 2.087384 12 C 2.438696 3.602767 3.364967 10.019701 3.476148 13 C 3.302527 4.417279 2.968437 10.002862 4.296659 14 C 4.614010 5.899770 2.476772 10.046217 5.732267 15 C 5.742557 6.936213 3.180533 10.374226 6.786781 16 C 4.724147 6.439220 1.300447 8.885830 5.993809 17 C 6.059973 8.063314 2.302774 7.749629 7.372326 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219241 10.361563 6.488547 1.157307 9.072161 20 C 5.629146 7.863272 2.467351 5.383864 6.848489 21 C 6.532322 8.778756 3.729628 4.825811 7.706467 22 C 7.247122 9.492264 4.874527 3.504984 8.312778 23 C 7.167486 9.375360 5.086740 2.591423 8.141086 24 C 6.351826 8.520986 4.254073 3.506079 7.329280 25 C 5.530191 7.726115 2.875810 4.827494 6.642027 26 C 4.028880 4.377164 4.428327 11.341601 4.662740 27 C 4.402955 4.488233 5.190650 11.520691 4.788668 28 C 5.485122 5.063766 6.536613 12.836570 5.635137 29 C 6.175026 5.519186 7.206667 13.918822 6.306755 30 C 5.915143 5.425256 6.682979 13.780662 6.211377 31 C 4.909171 4.872595 5.357296 12.556623 5.437312 32 H 2.098146 2.150840 6.352810 9.612515 1.081002 33 H 3.229708 2.145554 6.158299 12.254468 3.146472 34 H 3.240287 5.024778 1.926592 8.153872 4.379510 35 H 5.091813 6.134263 3.316792 10.937734 6.148443 36 H 6.934144 8.957834 3.345121 7.701201 8.231038 37 H 6.902314 9.100758 4.065609 5.629546 8.100336 38 H 8.074648 10.298553 5.830892 3.486539 9.107555 39 H 6.608434 8.666966 4.894243 3.488627 7.466178 40 H 5.124958 7.217451 2.531490 5.640639 6.215252 41 H 4.196913 4.556781 4.942401 10.723183 4.594481 42 H 7.120796 6.243620 8.279354 14.921384 7.130495 43 H 6.708260 6.092756 7.438249 14.686552 6.977186 44 H 3.264806 3.956933 4.075642 10.947787 4.120872 45 H 2.523660 4.182059 2.755775 9.192126 3.748617 46 H 5.638684 6.963337 3.005665 9.656887 6.667038 47 H 6.640034 7.924742 3.473648 10.551831 7.746006 48 H 6.091833 6.952070 4.187246 11.338781 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237834 4.808634 4.825709 3.916773 4.665459 18 C 6.683509 4.390951 4.276059 3.673053 4.351099 19 C 10.353772 8.949642 8.925085 8.920534 9.277453 20 C 7.387539 5.362550 5.286355 4.937425 5.489195 21 C 8.365394 6.396212 6.523611 6.143409 6.775219 22 C 9.237259 7.470449 7.588001 7.340628 7.892497 23 C 9.237446 7.659371 7.622365 7.539140 7.942412 24 C 8.361367 6.822371 6.597998 6.600064 6.885390 25 C 7.393854 5.630894 5.346537 5.240360 5.574687 26 C 3.312236 2.515428 1.525467 2.537261 2.998427 27 C 3.733267 3.583270 2.536151 3.621077 3.663089 28 C 4.392407 4.718429 3.805988 4.763873 4.652942 29 C 4.696469 5.075807 4.348174 5.118548 5.093225 30 C 4.363306 4.385911 3.844229 4.417130 4.635798 31 C 3.673410 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222109 6.635888 7.636987 33 H 1.080384 2.861605 3.594202 4.875568 5.920579 34 H 4.389715 2.661074 1.930695 2.485965 3.081556 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161045 5.769750 5.885206 4.952577 5.662041 37 H 8.607003 6.548227 6.812042 6.305744 7.047743 38 H 10.069885 8.328730 8.547224 8.269711 8.869808 39 H 8.610263 7.278852 6.939961 7.076447 7.228414 40 H 6.852104 5.148904 4.634678 4.618812 4.803963 41 H 4.024900 3.829149 2.732845 3.865113 3.816757 42 H 5.526599 6.122712 5.430973 6.168526 6.056245 43 H 5.006311 5.062279 4.689683 5.088593 5.346708 44 H 2.723269 1.089737 2.184722 2.814955 4.226702 45 H 3.298486 1.089316 2.176824 2.736656 4.182305 46 H 6.074402 4.221435 2.782926 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869709 6.254547 5.763085 10.292236 6.769296 27 C 4.877805 7.244400 6.563978 10.535790 7.381049 28 C 6.127381 8.531599 7.912614 11.871853 8.758440 29 C 6.575979 8.989108 8.555119 12.914869 9.551437 30 C 5.869776 8.217961 7.963217 12.726331 9.094279 31 C 4.530914 6.860415 6.611953 11.482048 7.765374 32 H 6.779011 7.973430 7.071319 8.866935 7.150490 33 H 5.740636 7.649362 7.230130 11.270881 8.083601 34 H 2.445986 4.195748 3.181164 7.097615 3.785462 35 H 2.120252 4.266507 4.331818 9.798675 5.703146 36 H 3.489727 1.079267 2.204936 6.597066 2.932592 37 H 4.820590 2.742191 2.723910 4.581779 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021958 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781192 6.924267 42 H 7.639223 10.054427 9.630718 13.933066 10.621335 43 H 6.510206 8.773483 8.659131 13.614187 9.865132 44 H 3.389480 5.162147 5.012132 9.861802 6.124740 45 H 2.567880 3.954258 3.546388 8.108505 4.479398 46 H 2.769445 4.792781 4.198937 8.597076 5.102488 47 H 2.685319 4.465108 4.391719 9.445843 5.586996 48 H 3.436883 5.698992 5.407391 10.257716 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073298 9.029012 7.928261 6.721063 27 C 8.705567 9.613124 9.370698 8.156618 7.073585 28 C 10.085684 10.994664 10.729915 9.494981 8.434874 29 C 10.841099 11.849039 11.710622 10.531134 9.390515 30 C 10.317588 11.424339 11.447892 10.363319 9.135149 31 C 8.963808 10.093231 10.176064 9.142614 7.883900 32 H 7.917769 8.355854 8.079523 7.322065 6.826695 33 H 9.088048 10.045299 10.103818 9.211407 8.163295 34 H 5.109473 5.999512 5.842554 4.729560 3.542730 35 H 6.797257 8.065739 8.394293 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061022 8.686972 7.420015 6.437872 42 H 11.917883 12.915123 12.748394 11.548519 10.429301 43 H 11.041049 12.199889 12.307099 11.269279 10.008634 44 H 7.079169 8.231560 8.542479 7.773666 6.544815 45 H 5.410669 6.504529 6.799876 6.087495 4.905373 46 H 6.455637 7.444964 7.325073 6.171721 4.940319 47 H 6.781536 7.939880 8.095316 7.133432 5.819758 48 H 7.837393 8.942280 8.944825 7.837693 6.554647 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621134 6.441408 7.202608 7.212396 33 H 3.159441 3.675156 4.079852 4.074804 3.605341 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308965 8.319973 9.601901 10.029282 9.214237 37 H 8.332948 9.145108 10.510872 11.152287 10.504654 38 H 10.048689 10.634210 12.017463 12.841776 12.370604 39 H 8.152581 8.197111 9.483136 10.611955 10.585447 40 H 5.907096 6.143073 7.482420 8.487845 8.324923 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649362 4.728938 5.435004 5.218835 47 H 4.008403 4.724707 5.634921 5.958560 5.406878 48 H 2.672289 3.194736 3.928174 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010015 4.969385 0.000000 35 H 2.826930 7.126642 4.785352 3.487393 0.000000 36 H 7.859429 8.783220 8.577365 5.236174 5.210872 37 H 9.129113 8.378831 9.263284 5.637384 6.806621 38 H 11.024141 9.108308 10.881036 7.021771 8.932119 39 H 9.440375 7.369163 9.486240 5.014728 8.081935 40 H 7.132105 6.466846 7.583373 2.759713 5.632365 41 H 3.363346 5.283843 4.234979 3.181685 4.520639 42 H 3.383818 7.982212 4.839185 6.933179 6.051494 43 H 2.132395 7.998773 4.107305 6.554534 4.561649 44 H 2.797584 5.158135 2.682899 3.643476 2.564171 45 H 4.097905 4.599056 3.786455 2.557935 3.027843 46 H 4.243006 7.410251 6.252587 2.657553 3.060027 47 H 4.430190 8.593117 6.840830 3.887169 2.515056 48 H 3.071195 7.888894 5.748355 3.758138 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818540 10.104447 7.357847 5.461406 42 H 11.090582 12.234567 13.913028 11.588407 9.506416 43 H 9.720788 11.144220 13.114242 11.544319 9.240882 44 H 6.057829 7.089703 9.035816 8.288292 6.108079 45 H 4.862750 5.513404 7.320682 6.657458 4.598175 46 H 5.800476 6.886165 8.469147 6.398791 4.061243 47 H 5.352197 6.962522 8.868292 7.552965 5.162350 48 H 6.692194 8.111072 9.929699 8.105350 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490852 6.388978 6.052358 4.763449 4.409808 47 H 4.893707 6.871957 5.985335 4.911932 4.828101 48 H 3.557461 5.133455 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712810489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000013 0.000015 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000503 0.000000062 2 9 0.000000348 0.000000892 0.000000506 3 9 -0.000000140 0.000000534 0.000000024 4 8 -0.000000074 0.000000012 -0.000000009 5 7 0.000000475 0.000000112 0.000000184 6 7 0.000000635 -0.000000370 0.000000529 7 7 0.000000597 -0.000000285 0.000000529 8 7 -0.000000153 -0.000000034 -0.000000170 9 7 -0.000000462 -0.000001838 -0.000000910 10 6 0.000000721 -0.000000777 0.000000431 11 6 0.000000809 -0.000000023 0.000000500 12 6 0.000000218 -0.000000108 0.000000346 13 6 0.000000113 0.000000520 0.000000081 14 6 -0.000000160 0.000000366 0.000000153 15 6 -0.000000298 0.000000732 -0.000000110 16 6 -0.000000250 0.000000381 -0.000000038 17 6 -0.000000208 0.000000111 -0.000000086 18 6 -0.000000163 -0.000000127 -0.000000264 19 6 -0.000000583 -0.000001426 -0.000000933 20 6 -0.000000210 -0.000000517 -0.000000270 21 6 -0.000000136 -0.000000676 -0.000000303 22 6 0.000000010 -0.000001100 -0.000000568 23 6 -0.000000432 -0.000001164 -0.000000589 24 6 -0.000000482 -0.000001029 -0.000000504 25 6 -0.000000284 -0.000000755 -0.000000489 26 6 0.000000011 0.000000500 0.000000270 27 6 0.000000014 0.000000430 0.000000024 28 6 -0.000000045 0.000000614 0.000000223 29 6 0.000000087 0.000000934 0.000000312 30 6 0.000000249 0.000001013 0.000000416 31 6 0.000000135 0.000000851 0.000000508 32 1 0.000000711 -0.000000823 0.000000345 33 1 0.000000738 0.000000180 0.000000693 34 1 -0.000000093 -0.000000137 -0.000000124 35 1 -0.000000033 0.000000731 0.000000200 36 1 -0.000000083 0.000000024 -0.000000071 37 1 -0.000000079 -0.000000524 -0.000000223 38 1 -0.000000176 -0.000001134 -0.000000517 39 1 -0.000000583 -0.000001143 -0.000000775 40 1 -0.000000462 -0.000000528 -0.000000539 41 1 -0.000000133 0.000000200 -0.000000077 42 1 0.000000089 0.000001073 0.000000403 43 1 0.000000307 0.000001244 0.000000610 44 1 0.000000490 0.000000386 0.000000484 45 1 0.000000401 0.000000011 0.000000325 46 1 -0.000000560 0.000000477 -0.000000318 47 1 -0.000000538 0.000000822 -0.000000195 48 1 -0.000000400 0.000000867 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000066 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 134 DE= 1.46D-11 DEPred=-1.90D-11 R=-7.65D-01 Trust test=-7.65D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00272 0.00322 0.00389 0.00632 Eigenvalues --- 0.00866 0.01010 0.01181 0.01593 0.01659 Eigenvalues --- 0.01823 0.01967 0.02076 0.02120 0.02134 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02362 0.02468 Eigenvalues --- 0.02515 0.02778 0.03119 0.03312 0.04377 Eigenvalues --- 0.04746 0.05052 0.05187 0.05479 0.05541 Eigenvalues --- 0.05614 0.05975 0.06739 0.06778 0.07286 Eigenvalues --- 0.08049 0.08505 0.08648 0.09584 0.12580 Eigenvalues --- 0.15323 0.15669 0.15748 0.15819 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16027 0.16062 0.16224 0.17271 0.18021 Eigenvalues --- 0.19080 0.19450 0.21331 0.22029 0.22194 Eigenvalues --- 0.22763 0.22892 0.23213 0.23252 0.23725 Eigenvalues --- 0.24137 0.24201 0.24523 0.24815 0.24998 Eigenvalues --- 0.25063 0.25248 0.25789 0.26219 0.26929 Eigenvalues --- 0.28365 0.29232 0.29563 0.30240 0.31226 Eigenvalues --- 0.32565 0.33273 0.34183 0.34584 0.34667 Eigenvalues --- 0.34734 0.34945 0.35062 0.35143 0.35498 Eigenvalues --- 0.35541 0.35577 0.35600 0.35609 0.35695 Eigenvalues --- 0.35852 0.36007 0.36073 0.36390 0.36597 Eigenvalues --- 0.38706 0.40569 0.41518 0.42723 0.43334 Eigenvalues --- 0.43455 0.44049 0.45946 0.46104 0.46658 Eigenvalues --- 0.47258 0.47298 0.47539 0.47896 0.48371 Eigenvalues --- 0.48655 0.48725 0.50444 0.51887 0.52262 Eigenvalues --- 0.52847 0.53116 0.54272 0.55637 0.60009 Eigenvalues --- 0.64264 0.67091 1.31308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.05680196D-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: 0.42387 0.57613 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 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 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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=-2.442686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672196 2 9 0 -1.993576 10.817245 2.821832 3 9 0 2.363535 9.382179 -0.058466 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126393 11.195086 5.090716 6 7 0 2.138375 10.916534 5.943552 7 7 0 2.709316 12.614132 4.570786 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767688 4.254634 11.992274 10 6 0 3.059560 11.790697 5.592818 11 6 0 1.488260 12.206433 4.283105 12 6 0 -0.102288 10.427908 5.114147 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366099 7.115845 3.443473 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193308 7.229892 8.033600 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723065 11.280293 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114406 6.372621 10.060453 22 6 0 0.817947 5.811158 10.914694 23 6 0 2.013823 5.303021 10.398437 24 6 0 2.264755 5.363716 9.025168 25 6 0 1.323239 5.924351 8.178953 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279851 9.738287 0.655709 29 6 0 0.315430 10.527905 0.056546 30 6 0 -0.796427 10.886764 0.807892 31 6 0 -0.896780 10.445717 2.113910 32 1 0 4.015564 11.841457 6.094859 33 1 0 0.838746 12.610025 3.519905 34 1 0 0.919198 7.979471 5.321642 35 1 0 -2.207797 8.972049 4.139018 36 1 0 -2.743525 7.004418 8.934288 37 1 0 -1.027631 6.783529 10.475236 38 1 0 0.628494 5.771634 11.980927 39 1 0 3.192426 4.969897 8.626566 40 1 0 1.512508 5.966288 7.113625 41 1 0 1.953116 8.681988 2.395791 42 1 0 0.435091 10.851227 -0.970228 43 1 0 -1.586105 11.502917 0.395111 44 1 0 -0.929100 11.081864 4.838014 45 1 0 -0.242572 10.104486 6.144840 46 1 0 -0.482462 6.499392 3.616570 47 1 0 -2.255734 6.510061 3.627331 48 1 0 -1.374951 7.425214 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479505 3.876184 5.597430 2.845147 0.000000 6 N 5.970049 5.179576 6.199126 3.086730 1.352415 7 N 7.663375 5.329618 5.656417 4.499098 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372240 9 N 9.342498 12.663215 13.171320 9.010969 10.137939 10 C 7.248507 5.844669 6.182428 4.066033 2.084225 11 C 6.630732 4.023473 5.252785 3.812415 1.343877 12 C 4.117059 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698398 3.805329 5.595535 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950104 18 C 2.540229 6.337080 8.792239 4.087017 5.351446 19 C 8.188027 11.552842 12.274391 7.982237 9.146111 20 C 3.985085 7.619670 9.494323 4.760997 6.050216 21 C 4.700176 8.699632 10.843899 6.077260 7.035200 22 C 6.072748 9.922701 11.642649 6.961929 7.937288 23 C 6.758696 10.191705 11.229811 6.765848 7.979716 24 C 6.291634 9.292779 9.933288 5.614441 7.126055 25 C 4.977399 7.977495 8.994101 4.480371 6.112005 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704772 31 C 5.608280 1.357258 4.059555 3.682649 3.676432 32 H 8.034959 6.918922 6.829397 4.790683 3.126245 33 H 6.814264 3.423947 5.054574 4.302657 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243079 10.611571 6.052372 6.878300 37 H 4.423932 8.705085 11.367140 6.577055 7.286612 38 H 6.769690 10.780652 12.688317 7.981407 8.782753 39 H 7.115332 9.735555 9.776762 5.801499 7.451422 40 H 4.919007 7.365045 7.989458 3.635244 5.619748 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431493 44 H 4.185135 2.295239 6.140513 3.358886 2.074062 45 H 3.535594 3.823143 6.767165 2.724135 2.043197 46 H 4.195033 4.643160 5.469556 2.620237 5.177939 47 H 3.434897 4.389691 6.570525 3.938311 5.960682 48 H 4.593037 3.474048 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144539 11.228528 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911949 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087384 12 C 2.438696 3.602768 3.364972 10.019713 3.476148 13 C 3.302529 4.417277 2.968439 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936210 3.180526 10.374213 6.786781 16 C 4.724145 6.439217 1.300447 8.885829 5.993806 17 C 6.059959 8.063302 2.302774 7.749628 7.372312 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219257 10.361577 6.488546 1.157307 9.072177 20 C 5.629149 7.863274 2.467350 5.383864 6.848492 21 C 6.532307 8.778742 3.729626 4.825811 7.706450 22 C 7.247113 9.492256 4.874525 3.504984 8.312767 23 C 7.167499 9.375371 5.086739 2.591423 8.141099 24 C 6.351859 8.521015 4.254074 3.506078 7.329313 25 C 5.530222 7.726141 2.875812 4.827494 6.642057 26 C 4.028884 4.377162 4.428328 11.341602 4.662742 27 C 4.402960 4.488229 5.190650 11.520691 4.788670 28 C 5.485127 5.063762 6.536613 12.836568 5.635140 29 C 6.175030 5.519184 7.206667 13.918822 6.306758 30 C 5.915147 5.425257 6.682980 13.780664 6.211381 31 C 4.909174 4.872596 5.357297 12.556625 5.437315 32 H 2.098146 2.150840 6.352814 9.612535 1.081002 33 H 3.229708 2.145554 6.158302 12.254481 3.146472 34 H 3.240294 5.024778 1.926593 8.153873 4.379513 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934126 8.957819 3.345121 7.701200 8.231020 37 H 6.902281 9.100728 4.065606 5.629547 8.100301 38 H 8.074629 10.298534 5.830890 3.486539 9.107533 39 H 6.608485 8.667011 4.894244 3.488626 7.466230 40 H 5.125009 7.217494 2.531492 5.640639 6.215302 41 H 4.196919 4.556775 4.942401 10.723181 4.594483 42 H 7.120801 6.243618 8.279354 14.921384 7.130499 43 H 6.708263 6.092758 7.438250 14.686555 6.977190 44 H 3.264805 3.956934 4.075648 10.947800 4.120872 45 H 2.523657 4.182059 2.755782 9.192140 3.748615 46 H 5.638685 6.963334 3.005656 9.656869 6.667037 47 H 6.640035 7.924740 3.473641 10.551816 7.746006 48 H 6.091835 6.952067 4.187239 11.338767 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237825 4.808625 4.825705 3.916773 4.665463 18 C 6.683508 4.390950 4.276058 3.673053 4.351096 19 C 10.353785 8.949653 8.925088 8.920532 9.277440 20 C 7.387542 5.362554 5.286355 4.937424 5.489188 21 C 8.365384 6.396205 6.523605 6.143406 6.775215 22 C 9.237253 7.470446 7.587997 7.340625 7.892491 23 C 9.237456 7.659381 7.622368 7.539138 7.942401 24 C 8.361392 6.822391 6.598007 6.600063 6.885374 25 C 7.393877 5.630914 5.346547 5.240359 5.574672 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583269 2.536151 3.621077 3.663089 28 C 4.392400 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363304 4.385911 3.844229 4.417130 4.635800 31 C 3.673409 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389714 2.661077 1.930696 2.485963 3.081550 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161033 5.769739 5.885201 4.952577 5.662046 37 H 8.606979 6.548208 6.812030 6.305740 7.047743 38 H 10.069871 8.328721 8.547217 8.269708 8.869804 39 H 8.610301 7.278881 6.939976 7.076447 7.228395 40 H 6.852141 5.148935 4.634696 4.618812 4.803944 41 H 4.024891 3.829149 2.732846 3.865113 3.816756 42 H 5.526595 6.122712 5.430972 6.168526 6.056247 43 H 5.006311 5.062278 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531597 7.912613 11.871852 8.758439 29 C 6.575979 8.989106 8.555117 12.914869 9.551437 30 C 5.869776 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779008 7.973415 7.071314 8.866952 7.150492 33 H 5.740633 7.649354 7.230129 11.270893 8.083605 34 H 2.445985 4.195745 3.181162 7.097616 3.785461 35 H 2.120252 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401412 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924266 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773480 8.659130 13.614189 9.865133 44 H 3.389479 5.162139 5.012133 9.861814 6.124745 45 H 2.567878 3.954247 3.546388 8.108519 4.479404 46 H 2.769444 4.792784 4.198932 8.597059 5.102478 47 H 2.685321 4.465116 4.391717 9.445829 5.586989 48 H 3.436884 5.698995 5.407388 10.257703 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928268 6.721071 27 C 8.705560 9.613117 9.370697 8.156624 7.073591 28 C 10.085677 10.994657 10.729914 9.494986 8.434880 29 C 10.841093 11.849034 11.710622 10.531139 9.390521 30 C 10.317583 11.424335 11.447893 10.363326 9.135156 31 C 8.963803 10.093227 10.176066 9.142622 7.883907 32 H 7.917750 8.355841 8.079536 7.322102 6.826728 33 H 9.088040 10.045295 10.103827 9.211429 8.163315 34 H 5.109465 5.999506 5.842555 4.729568 3.542739 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246171 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686970 7.420020 6.437878 42 H 11.917877 12.915118 12.748393 11.548524 10.429306 43 H 11.041045 12.199886 12.307101 11.269286 10.008640 44 H 7.079164 8.231559 8.542490 7.773686 6.544834 45 H 5.410662 6.504528 6.799888 6.087518 4.905396 46 H 6.455630 7.444954 7.325057 6.171701 4.940300 47 H 6.781536 7.939877 8.095304 7.133412 5.819739 48 H 7.837389 8.942273 8.944814 7.837677 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441414 7.202613 7.212401 33 H 3.159433 3.675142 4.079838 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332936 9.145096 10.510860 11.152276 10.504643 38 H 10.048681 10.634200 12.017453 12.841767 12.370597 39 H 8.152593 8.197122 9.483146 10.611965 10.585458 40 H 5.907110 6.143087 7.482432 8.487856 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649365 4.728941 5.435008 5.218839 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969382 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859425 8.783200 8.577357 5.236170 5.210872 37 H 9.129103 8.378792 9.263264 5.637371 6.806619 38 H 11.024135 9.108282 10.881025 7.021762 8.932118 39 H 9.440387 7.369222 9.486272 5.014741 8.081938 40 H 7.132118 6.466900 7.583405 2.759734 5.632367 41 H 3.363346 5.283848 4.234965 3.181685 4.520639 42 H 3.383818 7.982218 4.839174 6.933179 6.051493 43 H 2.132396 7.998777 4.107302 6.554534 4.561648 44 H 2.797583 5.158134 2.682903 3.643479 2.564173 45 H 4.097905 4.599053 3.786458 2.557939 3.027845 46 H 4.243010 7.410251 6.252581 2.657546 3.060027 47 H 4.430190 8.593117 6.840826 3.887164 2.515055 48 H 3.071198 7.888894 5.748350 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818528 10.104436 7.357858 5.461421 42 H 11.090581 12.234557 13.913019 11.588417 9.506426 43 H 9.720785 11.144211 13.114236 11.544330 9.240892 44 H 6.057819 7.089687 9.035809 8.288320 6.108107 45 H 4.862737 5.513384 7.320674 6.657490 4.598210 46 H 5.800481 6.886163 8.469139 6.398766 4.061218 47 H 5.352207 6.962530 8.868293 7.552940 5.162323 48 H 6.692200 8.111071 9.929694 8.105331 5.719437 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490854 6.388982 6.052362 4.763450 4.409807 47 H 4.893707 6.871958 5.985337 4.911933 4.828101 48 H 3.557459 5.133457 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713707005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000007 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2850 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2601 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000464 0.000000108 2 9 0.000000326 0.000000915 0.000000520 3 9 -0.000000152 0.000000529 0.000000035 4 8 -0.000000064 0.000000022 -0.000000046 5 7 0.000000580 -0.000000119 0.000000465 6 7 0.000000391 -0.000000414 0.000000184 7 7 0.000000826 -0.000000296 0.000000592 8 7 -0.000000164 -0.000000004 -0.000000090 9 7 -0.000000529 -0.000001780 -0.000000963 10 6 0.000000673 -0.000000580 0.000000383 11 6 0.000000669 -0.000000136 0.000000634 12 6 0.000000458 0.000000192 0.000000356 13 6 0.000000047 0.000000278 0.000000129 14 6 -0.000000116 0.000000537 0.000000038 15 6 -0.000000393 0.000000706 -0.000000123 16 6 -0.000000049 0.000000274 0.000000046 17 6 -0.000000149 0.000000066 -0.000000061 18 6 -0.000000117 -0.000000116 -0.000000321 19 6 -0.000000343 -0.000001586 -0.000000713 20 6 -0.000000246 -0.000000515 -0.000000287 21 6 -0.000000212 -0.000000664 -0.000000391 22 6 -0.000000295 -0.000001004 -0.000000481 23 6 -0.000000332 -0.000001196 -0.000000665 24 6 -0.000000415 -0.000000995 -0.000000685 25 6 -0.000000404 -0.000000646 -0.000000525 26 6 0.000000052 0.000000522 0.000000217 27 6 -0.000000018 0.000000412 0.000000072 28 6 -0.000000014 0.000000616 0.000000149 29 6 0.000000080 0.000000930 0.000000340 30 6 0.000000213 0.000001017 0.000000476 31 6 0.000000160 0.000000852 0.000000390 32 1 0.000000729 -0.000000851 0.000000353 33 1 0.000000689 0.000000256 0.000000634 34 1 -0.000000125 -0.000000102 -0.000000124 35 1 0.000000001 0.000000742 0.000000216 36 1 -0.000000105 0.000000030 -0.000000089 37 1 -0.000000051 -0.000000599 -0.000000222 38 1 -0.000000188 -0.000001187 -0.000000453 39 1 -0.000000523 -0.000001109 -0.000000767 40 1 -0.000000421 -0.000000507 -0.000000494 41 1 -0.000000146 0.000000190 -0.000000067 42 1 0.000000100 0.000001074 0.000000390 43 1 0.000000319 0.000001251 0.000000621 44 1 0.000000454 0.000000373 0.000000494 45 1 0.000000354 -0.000000015 0.000000309 46 1 -0.000000512 0.000000472 -0.000000297 47 1 -0.000000525 0.000000831 -0.000000191 48 1 -0.000000401 0.000000872 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000026 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 135 DE= -5.00D-11 DEPred=-2.44D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00290 0.00369 0.00429 0.00665 Eigenvalues --- 0.00866 0.01017 0.01178 0.01606 0.01658 Eigenvalues --- 0.01824 0.01967 0.02081 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02263 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02376 0.02470 Eigenvalues --- 0.02516 0.02777 0.03118 0.03313 0.04383 Eigenvalues --- 0.04745 0.05080 0.05189 0.05477 0.05541 Eigenvalues --- 0.05614 0.05979 0.06740 0.06796 0.07315 Eigenvalues --- 0.07886 0.08501 0.08634 0.09581 0.12566 Eigenvalues --- 0.15322 0.15636 0.15747 0.15813 0.15974 Eigenvalues --- 0.15992 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16027 0.16058 0.16223 0.17277 0.17998 Eigenvalues --- 0.19068 0.19450 0.21347 0.22028 0.22178 Eigenvalues --- 0.22769 0.22939 0.23203 0.23255 0.23726 Eigenvalues --- 0.24137 0.24175 0.24534 0.24823 0.24998 Eigenvalues --- 0.25067 0.25252 0.25789 0.26213 0.26927 Eigenvalues --- 0.28331 0.29228 0.29561 0.30247 0.31170 Eigenvalues --- 0.32564 0.33272 0.34184 0.34582 0.34666 Eigenvalues --- 0.34733 0.34945 0.35046 0.35138 0.35501 Eigenvalues --- 0.35541 0.35578 0.35600 0.35609 0.35693 Eigenvalues --- 0.35852 0.36000 0.36062 0.36387 0.36595 Eigenvalues --- 0.38705 0.40586 0.41445 0.42734 0.43287 Eigenvalues --- 0.43432 0.43956 0.45947 0.46099 0.46636 Eigenvalues --- 0.47256 0.47296 0.47539 0.47892 0.48327 Eigenvalues --- 0.48583 0.48712 0.50311 0.51758 0.52278 Eigenvalues --- 0.52812 0.53066 0.54145 0.55636 0.59974 Eigenvalues --- 0.64230 0.67092 1.31114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.04140823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44855901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.914765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926580 6.672192 2 9 0 -1.993573 10.817251 2.821836 3 9 0 2.363529 9.382174 -0.058470 4 8 0 1.085028 8.419787 4.465494 5 7 0 1.126400 11.195080 5.090716 6 7 0 2.138383 10.916522 5.943549 7 7 0 2.709325 12.614124 4.570788 8 7 0 -0.491441 7.381731 6.489787 9 7 0 3.767692 4.254651 11.992280 10 6 0 3.059570 11.790685 5.592816 11 6 0 1.488267 12.206429 4.283108 12 6 0 -0.102284 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476987 7.878973 5.802319 17 6 0 -2.193312 7.229881 8.033595 18 6 0 -0.873916 7.013862 7.765438 19 6 0 2.984738 4.723079 11.280297 20 6 0 0.121512 6.431387 8.682720 21 6 0 -0.114414 6.372608 10.060451 22 6 0 0.817940 5.811149 10.914694 23 6 0 2.013825 5.303030 10.398440 24 6 0 2.264765 5.363739 9.025173 25 6 0 1.323247 5.924370 8.178957 26 6 0 0.067494 9.650292 2.727965 27 6 0 1.176731 9.297960 1.963408 28 6 0 1.279847 9.738284 0.655706 29 6 0 0.315427 10.527906 0.056546 30 6 0 -0.796428 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113911 32 1 0 4.015575 11.841440 6.094855 33 1 0 0.838752 12.610026 3.519911 34 1 0 0.919196 7.979469 5.321640 35 1 0 -2.207799 8.972054 4.139022 36 1 0 -2.743530 7.004400 8.934281 37 1 0 -1.027647 6.783502 10.475232 38 1 0 0.628480 5.771614 11.980925 39 1 0 3.192443 4.969935 8.626574 40 1 0 1.512522 5.966317 7.113630 41 1 0 1.953111 8.681983 2.395787 42 1 0 0.435088 10.851228 -0.970228 43 1 0 -1.586104 11.502923 0.395114 44 1 0 -0.929094 11.081865 4.838016 45 1 0 -0.242568 10.104483 6.144840 46 1 0 -0.482471 6.499394 3.616564 47 1 0 -2.255743 6.510068 3.627330 48 1 0 -1.374962 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479516 3.876185 5.597431 2.845147 0.000000 6 N 5.970060 5.179576 6.199125 3.086728 1.352415 7 N 7.663386 5.329619 5.656422 4.499100 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372235 9 N 9.342498 12.663212 13.171322 9.010968 10.137926 10 C 7.248518 5.844669 6.182429 4.066033 2.084225 11 C 6.630743 4.023474 5.252789 3.812417 1.343877 12 C 4.117070 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698391 3.805327 5.595535 2.958522 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275578 17 C 1.718592 6.330210 9.533032 4.989463 5.950112 18 C 2.540229 6.337081 8.792240 4.087017 5.351446 19 C 8.188028 11.552839 12.274392 7.982236 9.146099 20 C 3.985085 7.619669 9.494324 4.760997 6.050212 21 C 4.700175 8.699634 10.843904 6.077265 7.035206 22 C 6.072747 9.922702 11.642654 6.961933 7.937290 23 C 6.758697 10.191703 11.229812 6.765847 7.979706 24 C 6.291634 9.292773 9.933285 5.614435 7.126034 25 C 4.977399 7.977489 8.994098 4.480364 6.111985 26 C 5.272505 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142535 30 C 6.921649 2.343918 3.605512 4.796239 4.704773 31 C 5.608284 1.357258 4.059555 3.682649 3.676433 32 H 8.034970 6.918922 6.829396 4.790682 3.126245 33 H 6.814275 3.423948 5.054581 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243083 10.611571 6.052374 6.878310 37 H 4.423931 8.705092 11.367148 6.577064 7.286628 38 H 6.769689 10.780656 12.688324 7.981413 8.782761 39 H 7.115333 9.735546 9.776755 5.801488 7.451393 40 H 4.919008 7.365037 7.989450 3.635229 5.619718 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109926 43 H 7.357143 2.554438 4.505876 5.762696 5.431494 44 H 4.185148 2.295238 6.140512 3.358886 2.074062 45 H 3.535606 3.823142 6.767166 2.724136 2.043197 46 H 4.195026 4.643157 5.469554 2.620237 5.177939 47 H 3.434885 4.389690 6.570525 3.938311 5.960682 48 H 4.593030 3.474045 4.882167 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426928 0.000000 9 N 9.144524 11.228512 7.628648 0.000000 10 C 1.317482 1.358406 5.731763 9.911931 0.000000 11 C 2.200812 1.319075 5.662719 11.307426 2.087384 12 C 2.438696 3.602768 3.364968 10.019705 3.476148 13 C 3.302528 4.417278 2.968437 10.002863 4.296659 14 C 4.614010 5.899770 2.476771 10.046217 5.732267 15 C 5.742557 6.936212 3.180531 10.374222 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059967 8.063310 2.302774 7.749628 7.372320 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219242 10.361563 6.488547 1.157307 9.072161 20 C 5.629144 7.863269 2.467351 5.383864 6.848486 21 C 6.532314 8.778749 3.729627 4.825811 7.706458 22 C 7.247116 9.492258 4.874526 3.504984 8.312770 23 C 7.167486 9.375359 5.086740 2.591423 8.141085 24 C 6.351833 8.520990 4.254074 3.506079 7.329285 25 C 5.530197 7.726119 2.875811 4.827494 6.642032 26 C 4.028883 4.377164 4.428327 11.341601 4.662742 27 C 4.402958 4.488232 5.190649 11.520691 4.788670 28 C 5.485126 5.063766 6.536613 12.836569 5.635140 29 C 6.175030 5.519188 7.206667 13.918821 6.306759 30 C 5.915146 5.425259 6.682979 13.780662 6.211382 31 C 4.909174 4.872598 5.357296 12.556623 5.437316 32 H 2.098146 2.150840 6.352808 9.612514 1.081002 33 H 3.229708 2.145554 6.158299 12.254469 3.146472 34 H 3.240288 5.024775 1.926592 8.153872 4.379509 35 H 5.091814 6.134265 3.316792 10.937735 6.148444 36 H 6.934137 8.957830 3.345121 7.701200 8.231031 37 H 6.902300 9.100746 4.065608 5.629547 8.100322 38 H 8.074639 10.298544 5.830891 3.486539 9.107543 39 H 6.608447 8.666974 4.894243 3.488627 7.466189 40 H 5.124971 7.217460 2.531491 5.640639 6.215263 41 H 4.196916 4.556778 4.942401 10.723182 4.594482 42 H 7.120800 6.243622 8.279354 14.921384 7.130500 43 H 6.708264 6.092761 7.438249 14.686553 6.977191 44 H 3.264806 3.956934 4.075645 10.947792 4.120872 45 H 2.523659 4.182059 2.755777 9.192131 3.748616 46 H 5.638684 6.963335 3.005663 9.656882 6.667037 47 H 6.640034 7.924741 3.473646 10.551827 7.746006 48 H 6.091834 6.952069 4.187244 11.338777 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237832 4.808632 4.825708 3.916773 4.665460 18 C 6.683508 4.390951 4.276058 3.673053 4.351098 19 C 10.353773 8.949646 8.925086 8.920533 9.277449 20 C 7.387538 5.362552 5.286355 4.937425 5.489193 21 C 8.365390 6.396210 6.523609 6.143408 6.775218 22 C 9.237255 7.470448 7.588000 7.340627 7.892495 23 C 9.237446 7.659374 7.622366 7.539139 7.942409 24 C 8.361372 6.822377 6.598001 6.600064 6.885385 25 C 7.393858 5.630900 5.346540 5.240360 5.574682 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583270 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696469 5.075807 4.348174 5.118548 5.093226 30 C 4.363307 4.385911 3.844229 4.417130 4.635798 31 C 3.673412 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594200 4.875568 5.920577 34 H 4.389713 2.661075 1.930695 2.485965 3.081554 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161043 5.769748 5.885205 4.952577 5.662042 37 H 8.606995 6.548222 6.812038 6.305743 7.047743 38 H 10.069879 8.328728 8.547222 8.269710 8.869807 39 H 8.610271 7.278861 6.939966 7.076447 7.228409 40 H 6.852112 5.148913 4.634684 4.618812 4.803957 41 H 4.024895 3.829149 2.732845 3.865113 3.816757 42 H 5.526599 6.122712 5.430973 6.168526 6.056245 43 H 5.006314 5.062278 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535789 7.381049 28 C 6.127381 8.531599 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860414 6.611953 11.482048 7.765374 32 H 6.779008 7.973423 7.071314 8.866934 7.150486 33 H 5.740636 7.649361 7.230130 11.270883 8.083602 34 H 2.445985 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773482 8.659131 13.614187 9.865133 44 H 3.389481 5.162147 5.012134 9.861807 6.124743 45 H 2.567880 3.954256 3.546389 8.108510 4.479400 46 H 2.769445 4.792781 4.198935 8.597071 5.102485 47 H 2.685320 4.465109 4.391718 9.445839 5.586994 48 H 3.436883 5.698992 5.407390 10.257713 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073297 9.029013 7.928263 6.721065 27 C 8.705564 9.613121 9.370697 8.156620 7.073587 28 C 10.085681 10.994661 10.729914 9.494982 8.434875 29 C 10.841097 11.849037 11.710621 10.531135 9.390516 30 C 10.317587 11.424338 11.447892 10.363321 9.135151 31 C 8.963807 10.093230 10.176065 9.142616 7.883902 32 H 7.917758 8.355844 8.079520 7.322070 6.826700 33 H 9.088046 10.045296 10.103818 9.211412 8.163299 34 H 5.109470 5.999510 5.842554 4.729562 3.542732 35 H 6.797257 8.065739 8.394293 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686971 7.420016 6.437873 42 H 11.917881 12.915121 12.748393 11.548520 10.429302 43 H 11.041048 12.199888 12.307099 11.269281 10.008636 44 H 7.079169 8.231561 8.542484 7.773673 6.544821 45 H 5.410667 6.504529 6.799880 6.087503 4.905380 46 H 6.455634 7.444961 7.325068 6.171715 4.940313 47 H 6.781536 7.939879 8.095313 7.133426 5.819753 48 H 7.837392 8.942278 8.944822 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441414 7.202614 7.212402 33 H 3.159438 3.675149 4.079845 4.074800 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045191 4.093227 36 H 7.308964 8.319972 9.601900 10.029282 9.214237 37 H 8.332944 9.145104 10.510868 11.152283 10.504650 38 H 10.048687 10.634206 12.017459 12.841773 12.370602 39 H 8.152584 8.197114 9.483138 10.611957 10.585450 40 H 5.907100 6.143077 7.482423 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728938 5.435005 5.218836 47 H 4.008403 4.724707 5.634921 5.958560 5.406877 48 H 2.672289 3.194735 3.928174 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010014 4.969382 0.000000 35 H 2.826930 7.126643 4.785354 3.487393 0.000000 36 H 7.859429 8.783211 8.577365 5.236172 5.210872 37 H 9.129110 8.378814 9.263278 5.637379 6.806620 38 H 11.024139 9.108294 10.881032 7.021767 8.932119 39 H 9.440378 7.369175 9.486246 5.014732 8.081936 40 H 7.132109 6.466858 7.583380 2.759719 5.632365 41 H 3.363346 5.283846 4.234971 3.181685 4.520639 42 H 3.383818 7.982219 4.839181 6.933179 6.051494 43 H 2.132395 7.998778 4.107306 6.554534 4.561649 44 H 2.797583 5.158135 2.682901 3.643478 2.564172 45 H 4.097905 4.599054 3.786456 2.557937 3.027843 46 H 4.243007 7.410250 6.252584 2.657551 3.060027 47 H 4.430190 8.593116 6.840829 3.887167 2.515056 48 H 3.071196 7.888895 5.748353 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818536 10.104443 7.357849 5.461410 42 H 11.090582 12.234564 13.913025 11.588409 9.506418 43 H 9.720788 11.144218 13.114240 11.544322 9.240885 44 H 6.057829 7.089700 9.035815 8.288301 6.108088 45 H 4.862747 5.513398 7.320681 6.657469 4.598186 46 H 5.800477 6.886164 8.469145 6.398784 4.061236 47 H 5.352199 6.962524 8.868292 7.552958 5.162342 48 H 6.692195 8.111071 9.929697 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388978 6.052359 4.763450 4.409808 47 H 4.893707 6.871957 5.985335 4.911933 4.828101 48 H 3.557461 5.133455 4.547524 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713321240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000005 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000500 0.000000071 2 9 0.000000326 0.000000905 0.000000507 3 9 -0.000000134 0.000000534 0.000000021 4 8 -0.000000091 0.000000020 -0.000000039 5 7 0.000000496 -0.000000012 0.000000266 6 7 0.000000618 -0.000000407 0.000000496 7 7 0.000000672 -0.000000346 0.000000544 8 7 -0.000000178 -0.000000054 -0.000000181 9 7 -0.000000550 -0.000001785 -0.000000986 10 6 0.000000674 -0.000000670 0.000000400 11 6 0.000000760 0.000000053 0.000000496 12 6 0.000000264 -0.000000012 0.000000351 13 6 0.000000086 0.000000407 0.000000085 14 6 -0.000000133 0.000000439 0.000000135 15 6 -0.000000352 0.000000718 -0.000000124 16 6 -0.000000234 0.000000384 -0.000000092 17 6 -0.000000150 0.000000107 -0.000000083 18 6 -0.000000173 -0.000000164 -0.000000138 19 6 -0.000000260 -0.000001621 -0.000000639 20 6 -0.000000218 -0.000000514 -0.000000300 21 6 -0.000000147 -0.000000660 -0.000000366 22 6 -0.000000228 -0.000000998 -0.000000482 23 6 -0.000000498 -0.000001121 -0.000000684 24 6 -0.000000455 -0.000001021 -0.000000729 25 6 -0.000000369 -0.000000707 -0.000000496 26 6 0.000000051 0.000000514 0.000000233 27 6 -0.000000031 0.000000438 0.000000063 28 6 -0.000000041 0.000000617 0.000000207 29 6 0.000000094 0.000000935 0.000000320 30 6 0.000000225 0.000001015 0.000000442 31 6 0.000000186 0.000000816 0.000000470 32 1 0.000000690 -0.000000839 0.000000345 33 1 0.000000732 0.000000190 0.000000683 34 1 -0.000000097 -0.000000120 -0.000000130 35 1 0.000000003 0.000000726 0.000000218 36 1 -0.000000085 0.000000036 -0.000000072 37 1 -0.000000053 -0.000000533 -0.000000212 38 1 -0.000000155 -0.000001142 -0.000000482 39 1 -0.000000546 -0.000001165 -0.000000767 40 1 -0.000000443 -0.000000542 -0.000000517 41 1 -0.000000139 0.000000200 -0.000000072 42 1 0.000000094 0.000001074 0.000000394 43 1 0.000000304 0.000001248 0.000000609 44 1 0.000000494 0.000000373 0.000000499 45 1 0.000000383 0.000000020 0.000000325 46 1 -0.000000537 0.000000474 -0.000000309 47 1 -0.000000520 0.000000830 -0.000000199 48 1 -0.000000397 0.000000862 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000066 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 136 DE= 1.86D-11 DEPred=-2.91D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00270 0.00316 0.00389 0.00630 Eigenvalues --- 0.00866 0.01009 0.01183 0.01592 0.01660 Eigenvalues --- 0.01823 0.01967 0.02077 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02361 0.02468 Eigenvalues --- 0.02515 0.02778 0.03120 0.03312 0.04378 Eigenvalues --- 0.04747 0.05048 0.05187 0.05482 0.05541 Eigenvalues --- 0.05614 0.05974 0.06739 0.06780 0.07278 Eigenvalues --- 0.08148 0.08508 0.08659 0.09589 0.12590 Eigenvalues --- 0.15325 0.15693 0.15748 0.15818 0.15974 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16028 0.16061 0.16223 0.17272 0.18036 Eigenvalues --- 0.19092 0.19450 0.21315 0.22029 0.22200 Eigenvalues --- 0.22758 0.22884 0.23214 0.23251 0.23726 Eigenvalues --- 0.24137 0.24224 0.24524 0.24812 0.24998 Eigenvalues --- 0.25063 0.25245 0.25789 0.26224 0.26926 Eigenvalues --- 0.28423 0.29237 0.29563 0.30242 0.31336 Eigenvalues --- 0.32573 0.33274 0.34184 0.34586 0.34668 Eigenvalues --- 0.34734 0.34948 0.35083 0.35166 0.35502 Eigenvalues --- 0.35543 0.35578 0.35601 0.35609 0.35700 Eigenvalues --- 0.35853 0.36009 0.36079 0.36395 0.36596 Eigenvalues --- 0.38734 0.40584 0.41491 0.42740 0.43320 Eigenvalues --- 0.43432 0.44009 0.45962 0.46112 0.46656 Eigenvalues --- 0.47261 0.47320 0.47539 0.47940 0.48413 Eigenvalues --- 0.48652 0.48712 0.50498 0.51925 0.52270 Eigenvalues --- 0.52863 0.53176 0.54274 0.55637 0.60051 Eigenvalues --- 0.64286 0.67092 1.31257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.19680637D-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= 2.25862608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85641 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00001 0.00001 2.14127 A41 2.15834 -0.00000 0.00000 -0.00001 -0.00001 2.15833 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00003 0.00003 1.26339 D6 -0.84483 0.00000 0.00000 0.00003 0.00003 -0.84480 D7 -2.94322 -0.00000 0.00000 0.00003 0.00003 -2.94320 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00001 -0.00001 3.11735 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56402 -0.00000 0.00000 -0.00002 -0.00002 -1.56405 D15 2.57671 -0.00000 0.00000 -0.00002 -0.00002 2.57669 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54649 -0.00000 0.00000 -0.00003 -0.00003 1.54646 D18 -0.59596 -0.00000 0.00000 -0.00003 -0.00003 -0.59599 D19 -2.63599 0.00000 0.00000 -0.00003 -0.00003 -2.63602 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 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0.01459 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.531062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977345 7.926657 6.672218 2 9 0 -1.993591 10.817215 2.821811 3 9 0 2.363566 9.382205 -0.058445 4 8 0 1.085039 8.419821 4.465514 5 7 0 1.126358 11.195113 5.090719 6 7 0 2.138323 10.916590 5.943584 7 7 0 2.709279 12.614162 4.570790 8 7 0 -0.491438 7.381714 6.489781 9 7 0 3.767673 4.254552 11.992240 10 6 0 3.059510 11.790751 5.592847 11 6 0 1.488232 12.206444 4.283092 12 6 0 -0.102315 10.427921 5.114142 13 6 0 -0.055354 9.191517 4.177614 14 6 0 -1.350349 8.337787 4.372574 15 6 0 -1.366054 7.115821 3.443484 16 6 0 -1.476978 7.878979 5.802321 17 6 0 -2.193288 7.229954 8.033621 18 6 0 -0.873905 7.013883 7.765443 19 6 0 2.984723 4.723000 11.280267 20 6 0 0.121518 6.431384 8.682718 21 6 0 -0.114359 6.372692 10.060460 22 6 0 0.817989 5.811208 10.914695 23 6 0 2.013817 5.302978 10.398419 24 6 0 2.264707 5.363599 9.025139 25 6 0 1.323196 5.924256 8.178932 26 6 0 0.067499 9.650294 2.727967 27 6 0 1.176749 9.297979 1.963422 28 6 0 1.279870 9.738299 0.655719 29 6 0 0.315441 10.527899 0.056545 30 6 0 -0.796428 10.886743 0.807880 31 6 0 -0.896784 10.445702 2.113900 32 1 0 4.015503 11.841533 6.094907 33 1 0 0.838731 12.610013 3.519869 34 1 0 0.919201 7.979484 5.321649 35 1 0 -2.207796 8.972017 4.138997 36 1 0 -2.743498 7.004506 8.934320 37 1 0 -1.027546 6.783674 10.475256 38 1 0 0.628569 5.771742 11.980936 39 1 0 3.192341 4.969708 8.626523 40 1 0 1.512431 5.966139 7.113595 41 1 0 1.953137 8.682019 2.395811 42 1 0 0.435105 10.851218 -0.970230 43 1 0 -1.586112 11.502882 0.395090 44 1 0 -0.929134 11.081864 4.837997 45 1 0 -0.242603 10.104504 6.144836 46 1 0 -0.482411 6.499383 3.616603 47 1 0 -2.255683 6.510027 3.627334 48 1 0 -1.374893 7.425179 2.397058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914135 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649270 4.234055 4.798648 0.000000 5 N 5.479445 3.876188 5.597428 2.845142 0.000000 6 N 5.969980 5.179581 6.199147 3.086738 1.352416 7 N 7.663314 5.329628 5.656402 4.499081 2.188530 8 N 2.551466 5.245296 7.418374 2.767779 4.372259 9 N 9.342498 12.663234 13.171308 9.010971 10.137995 10 C 7.248439 5.844676 6.182438 4.066028 2.084225 11 C 6.630677 4.023481 5.252759 3.812395 1.343877 12 C 4.117003 2.997208 5.824925 2.421362 1.448713 13 C 4.044866 2.870167 4.881776 1.406733 2.498920 14 C 2.846841 2.994359 5.875194 2.438541 3.848911 15 C 3.698436 3.805338 5.595540 2.958516 5.056295 16 C 1.734962 4.217055 7.166452 2.939982 4.275567 17 C 1.718592 6.330188 9.533028 4.989449 5.950060 18 C 2.540228 6.337076 8.792235 4.087011 5.351438 19 C 8.188027 11.552859 12.274380 7.982239 9.146162 20 C 3.985085 7.619674 9.494317 4.760994 6.050230 21 C 4.700179 8.699617 10.843871 6.077229 7.035159 22 C 6.072750 9.922694 11.642621 6.961904 7.937268 23 C 6.758695 10.191718 11.229801 6.765848 7.979757 24 C 6.291630 9.292809 9.933300 5.614470 7.126152 25 C 4.977394 7.977523 8.994118 4.480405 6.112098 26 C 5.272486 2.370360 3.620481 2.359772 3.015003 27 C 6.427268 3.618836 2.345969 2.653307 3.658093 28 C 7.589741 4.070819 1.345819 4.036196 4.670663 29 C 7.834284 3.614143 2.349607 4.947250 5.142534 30 C 6.921630 2.343918 3.605512 4.796239 4.704774 31 C 5.608260 1.357257 4.059555 3.682649 3.676434 32 H 8.034889 6.918930 6.829417 4.790683 3.126246 33 H 6.814218 3.423954 5.054522 4.302630 2.133598 34 H 4.124305 4.773496 5.744496 0.976917 3.230559 35 H 2.846435 2.277195 6.219656 3.354743 4.118799 36 H 2.454008 7.243057 10.611568 6.052358 6.878244 37 H 4.423938 8.705051 11.367095 6.577004 7.286517 38 H 6.769695 10.780635 12.688276 7.981369 8.782701 39 H 7.115327 9.735600 9.776792 5.801551 7.451568 40 H 4.918997 7.365089 7.989499 3.635320 5.619898 41 H 6.570226 4.507461 2.584973 2.259649 3.776471 42 H 8.865939 4.503254 2.590041 5.990110 6.109925 43 H 7.357122 2.554438 4.505876 5.762697 5.431496 44 H 4.185077 2.295237 6.140509 3.358885 2.074063 45 H 3.535528 3.823141 6.767165 2.724135 2.043195 46 H 4.195067 4.643171 5.469573 2.620236 5.177938 47 H 3.434960 4.389695 6.570528 3.938310 5.960681 48 H 4.593073 3.474063 4.882164 3.364386 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439518 6.426945 0.000000 9 N 9.144604 11.228588 7.628645 0.000000 10 C 1.317482 1.358406 5.731782 9.912014 0.000000 11 C 2.200812 1.319075 5.662737 11.307493 2.087384 12 C 2.438695 3.602769 3.364992 10.019757 3.476148 13 C 3.302536 4.417271 2.968446 10.002876 4.296659 14 C 4.614014 5.899766 2.476766 10.046207 5.732267 15 C 5.742560 6.936202 3.180499 10.374162 6.786777 16 C 4.724133 6.439205 1.300447 8.885828 5.993793 17 C 6.059901 8.063253 2.302774 7.749629 7.372254 18 C 5.255836 7.376187 1.381628 6.857402 6.558231 19 C 8.219315 10.361630 6.488545 1.157307 9.072235 20 C 5.629159 7.863282 2.467350 5.383863 6.848498 21 C 6.532248 8.778688 3.729620 4.825813 7.706386 22 C 7.247079 9.492222 4.874520 3.504985 8.312726 23 C 7.167545 9.375411 5.086737 2.591423 8.141142 24 C 6.351980 8.521122 4.254075 3.506078 7.329435 25 C 5.530335 7.726237 2.875815 4.827494 6.642167 26 C 4.028897 4.377158 4.428330 11.341608 4.662749 27 C 4.402978 4.488216 5.190650 11.520688 4.788677 28 C 5.485145 5.063751 6.536612 12.836563 5.635150 29 C 6.175047 5.519181 7.206667 13.918822 6.306770 30 C 5.915159 5.425260 6.682982 13.780671 6.211392 31 C 4.909184 4.872598 5.357300 12.556636 5.437324 32 H 2.098147 2.150839 6.352828 9.612608 1.081002 33 H 3.229708 2.145554 6.158315 12.254530 3.146472 34 H 3.240317 5.024779 1.926593 8.153876 4.379524 35 H 5.091821 6.134271 3.316796 10.937739 6.148451 36 H 6.934052 8.957757 3.345120 7.701199 8.230947 37 H 6.902157 9.100613 4.065596 5.629549 8.100170 38 H 8.074555 10.298462 5.830884 3.486541 9.107449 39 H 6.608670 8.667179 4.894248 3.488625 7.466423 40 H 5.125196 7.217652 2.531499 5.640641 6.215484 41 H 4.196938 4.556757 4.942401 10.723174 4.594488 42 H 7.120817 6.243615 8.279354 14.921382 7.130512 43 H 6.708274 6.092766 7.438252 14.686565 6.977202 44 H 3.264802 3.956941 4.075669 10.947849 4.120873 45 H 2.523648 4.182058 2.755810 9.192192 3.748609 46 H 5.638688 6.963324 3.005618 9.656799 6.667033 47 H 6.640038 7.924734 3.473615 10.551760 7.746003 48 H 6.091838 6.952058 4.187214 11.338712 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388742 1.551768 0.000000 14 C 4.799173 2.544832 1.563290 0.000000 15 C 5.896298 3.918946 2.562302 1.535140 0.000000 16 C 5.461454 2.976640 2.526547 1.506889 2.481698 17 C 7.237784 4.808588 4.825689 3.916772 4.665479 18 C 6.683499 4.390946 4.276054 3.673049 4.351084 19 C 10.353834 8.949694 8.925099 8.920525 9.277393 20 C 7.387553 5.362569 5.286357 4.937419 5.489161 21 C 8.365342 6.396178 6.523583 6.143397 6.775201 22 C 9.237230 7.470436 7.587982 7.340616 7.892467 23 C 9.237495 7.659415 7.622376 7.539131 7.942357 24 C 8.361486 6.822466 6.598040 6.600059 6.885315 25 C 7.393963 5.630987 5.346582 5.240357 5.574617 26 C 3.312220 2.515427 1.525466 2.537262 2.998431 27 C 3.733237 3.583269 2.536151 3.621078 3.663092 28 C 4.392378 4.718426 3.805987 4.763874 4.652949 29 C 4.696451 5.075805 4.348174 5.118549 5.093236 30 C 4.363299 4.385909 3.844228 4.417131 4.635810 31 C 3.673406 3.103699 2.557323 3.122600 3.616091 32 H 3.130963 4.462805 5.222113 6.635889 7.636985 33 H 1.080384 2.861609 3.594181 4.875561 5.920562 34 H 4.389714 2.661090 1.930699 2.485957 3.081526 35 H 4.913543 2.739272 2.163949 1.091797 2.153539 36 H 8.160982 5.769694 5.885183 4.952578 5.662068 37 H 8.606885 6.548139 6.811986 6.305727 7.047745 38 H 10.069817 8.328689 8.547189 8.269697 8.869788 39 H 8.610443 7.278988 6.940028 7.076445 7.228323 40 H 6.852280 5.149050 4.634759 4.618812 4.803869 41 H 4.024865 3.829149 2.732846 3.865114 3.816756 42 H 5.526581 6.122710 5.430972 6.168527 6.056256 43 H 5.006311 5.062277 4.689682 5.088594 5.346722 44 H 2.723281 1.089737 2.184722 2.814960 4.226708 45 H 3.298490 1.089316 2.176825 2.736658 4.182303 46 H 6.074388 4.221434 2.782930 2.168995 1.091234 47 H 6.848072 4.711420 3.512071 2.171571 1.091892 48 H 5.883461 4.244815 2.833993 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363591 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717773 3.027362 2.501027 3.716682 1.399020 22 C 5.973183 4.402410 3.771831 2.452056 2.418969 23 C 6.320249 5.196657 4.265992 1.434116 2.792441 24 C 5.542012 4.933569 3.763130 2.452426 2.418817 25 C 4.160553 3.753882 2.487069 3.717791 1.398217 26 C 3.869705 6.254532 5.763079 10.292243 6.769295 27 C 4.877804 7.244391 6.563972 10.535787 7.381045 28 C 6.127380 8.531591 7.912608 11.871847 8.758434 29 C 6.575977 8.989099 8.555113 12.914869 9.551434 30 C 5.869772 8.217947 7.963212 12.726339 9.094279 31 C 4.530909 6.860397 6.611947 11.482060 7.765375 32 H 6.778995 7.973353 7.071294 8.867016 7.150496 33 H 5.740625 7.649323 7.230125 11.270938 8.083617 34 H 2.445980 4.195733 3.181154 7.097619 3.785458 35 H 2.120253 4.266508 4.331821 9.798680 5.703150 36 H 3.489727 1.079266 2.204935 6.597064 2.932590 37 H 4.820581 2.742208 2.723910 4.581782 2.158159 38 H 6.859232 5.066612 4.644429 2.672501 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401413 40 H 3.783512 4.021944 2.686498 4.590664 2.147845 41 H 4.900497 7.147463 6.293472 9.781183 6.924260 42 H 7.639221 10.054418 9.630713 13.933064 10.621331 43 H 6.510202 8.773467 8.659126 13.614199 9.865134 44 H 3.389473 5.162104 5.012132 9.861860 6.124763 45 H 2.567870 3.954202 3.546385 8.108568 4.479424 46 H 2.769442 4.792794 4.198911 8.596993 5.102437 47 H 2.685326 4.465148 4.391711 9.445777 5.586964 48 H 3.436884 5.699011 5.407376 10.257652 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033754 9.073275 9.029017 7.928294 6.721097 27 C 8.705533 9.613094 9.370693 8.156644 7.073614 28 C 10.085650 10.994633 10.729909 9.495003 8.434899 29 C 10.841070 11.849014 11.710620 10.531158 9.390541 30 C 10.317564 11.424320 11.447897 10.363349 9.135178 31 C 8.963784 10.093214 10.176073 9.142648 7.883932 32 H 7.917676 8.355792 8.079583 7.322237 6.826846 33 H 9.088009 10.045279 10.103863 9.211510 8.163389 34 H 5.109438 5.999485 5.842556 4.729595 3.542772 35 H 6.797257 8.065740 8.394297 7.543099 6.170723 36 H 2.929121 4.246178 5.260306 5.270952 4.274991 37 H 1.083915 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402979 3.867946 39 H 3.867662 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388398 2.140788 1.082823 41 H 8.267671 9.060987 8.686963 7.420038 6.437900 42 H 11.917854 12.915097 12.748391 11.548541 10.429325 43 H 11.041028 12.199874 12.307107 11.269309 10.008663 44 H 7.079145 8.231556 8.542528 7.773759 6.544903 45 H 5.410636 6.504521 6.799930 6.087604 4.905481 46 H 6.455603 7.444915 7.324996 6.171622 4.940226 47 H 6.781537 7.939863 8.095257 7.133338 5.819669 48 H 7.837373 8.942246 8.944768 7.837617 6.554580 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382128 32 H 5.632455 5.621153 6.441432 7.202632 7.212416 33 H 3.159406 3.675100 4.079792 4.074757 3.605314 34 H 3.200655 3.616967 4.999441 5.880499 5.636457 35 H 2.761889 4.036648 4.988409 5.045186 4.093223 36 H 7.308948 8.319963 9.601892 10.029271 9.214221 37 H 8.332894 9.145051 10.510817 11.152236 10.504606 38 H 10.048652 10.634164 12.017416 12.841735 12.370571 39 H 8.152637 8.197162 9.483181 10.612001 10.585498 40 H 5.907162 6.143136 7.482475 8.487897 8.324975 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916941 4.971732 4.037019 45 H 3.460847 4.488794 5.708102 6.128455 5.422335 46 H 3.319687 3.649379 4.728958 5.435028 5.218857 47 H 4.008405 4.724709 5.634924 5.958566 5.406884 48 H 2.672290 3.194730 3.928174 4.238172 3.852602 31 32 33 34 35 31 C 0.000000 32 H 6.475131 0.000000 33 H 3.110146 4.160921 0.000000 34 H 4.435052 5.010034 4.969376 0.000000 35 H 2.826927 7.126650 4.785359 3.487391 0.000000 36 H 7.859409 8.783119 8.577317 5.236156 5.210873 37 H 9.129064 8.378647 9.263187 5.637326 6.806615 38 H 11.024110 9.108184 10.880983 7.021730 8.932118 39 H 9.440429 7.369440 9.486394 5.014789 8.081946 40 H 7.132163 6.467097 7.583522 2.759810 5.632373 41 H 3.363347 5.283861 4.234920 3.181683 4.520637 42 H 3.383818 7.982238 4.839138 6.933177 6.051489 43 H 2.132396 7.998793 4.107292 6.554534 4.561645 44 H 2.797580 5.158134 2.682918 3.643491 2.564182 45 H 4.097903 4.599046 3.786465 2.557955 3.027853 46 H 4.243024 7.410249 6.252566 2.657517 3.060028 47 H 4.430195 8.593116 6.840817 3.887145 2.515052 48 H 3.071209 7.888893 5.748334 3.758105 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316838 0.000000 38 H 4.708759 2.456379 0.000000 39 H 6.282461 4.951336 4.297472 0.000000 40 H 4.744067 4.291924 4.950759 2.470612 0.000000 41 H 8.223413 8.818481 10.104395 7.357897 5.461475 42 H 11.090573 12.234517 13.912987 11.588450 9.506464 43 H 9.720771 11.144176 13.114214 11.544370 9.240931 44 H 6.057775 7.089627 9.035786 8.288422 6.108210 45 H 4.862683 5.513309 7.320644 6.657608 4.598337 46 H 5.800497 6.886153 8.469108 6.398672 4.061120 47 H 5.352249 6.962559 8.868294 7.552843 5.162220 48 H 6.692222 8.111070 9.929674 8.105257 5.719367 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524694 0.000000 44 H 4.475602 5.970748 4.510909 0.000000 45 H 4.571644 7.186169 6.067953 1.770420 0.000000 46 H 3.490864 6.389002 6.052381 4.763455 4.409803 47 H 4.893707 6.871963 5.985343 4.911938 4.828102 48 H 3.557448 5.133465 4.547544 4.419076 4.744123 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724466 0.0654709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717880414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000014 0.000033 -0.000035 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1283 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000000360 0.000000136 2 9 0.000000164 0.000001014 0.000000613 3 9 -0.000000192 0.000000527 0.000000092 4 8 -0.000000075 0.000000046 -0.000000242 5 7 0.000000480 -0.000000484 0.000000842 6 7 0.000000536 -0.000000891 -0.000000065 7 7 0.000001015 -0.000000637 0.000000423 8 7 -0.000000162 0.000000085 -0.000000281 9 7 -0.000000205 -0.000001980 -0.000000642 10 6 0.000000553 0.000000168 0.000000506 11 6 0.000000449 0.000000171 0.000000480 12 6 0.000000529 0.000000815 0.000000337 13 6 -0.000000047 -0.000000352 0.000000400 14 6 0.000000078 0.000000974 -0.000000177 15 6 -0.000000715 0.000000466 -0.000000298 16 6 0.000000139 0.000000097 0.000000121 17 6 0.000000175 0.000000007 0.000000004 18 6 -0.000000398 -0.000000184 0.000000153 19 6 -0.000001097 -0.000001136 -0.000001429 20 6 -0.000000286 -0.000000443 -0.000000687 21 6 -0.000000125 -0.000000803 -0.000000079 22 6 -0.000000353 -0.000001008 -0.000000428 23 6 0.000000008 -0.000001371 -0.000000546 24 6 -0.000000395 -0.000001023 -0.000000459 25 6 -0.000000391 -0.000000546 -0.000000474 26 6 0.000000280 0.000000553 0.000000018 27 6 -0.000000240 0.000000432 0.000000265 28 6 0.000000021 0.000000703 -0.000000198 29 6 0.000000127 0.000000845 0.000000508 30 6 0.000000085 0.000001032 0.000000597 31 6 0.000000396 0.000000711 -0.000000000 32 1 0.000000691 -0.000000963 0.000000405 33 1 0.000000777 0.000000252 0.000000731 34 1 -0.000000201 0.000000058 -0.000000126 35 1 0.000000170 0.000000775 0.000000298 36 1 -0.000000202 0.000000068 -0.000000084 37 1 -0.000000056 -0.000000622 -0.000000217 38 1 -0.000000210 -0.000001172 -0.000000551 39 1 -0.000000554 -0.000001064 -0.000000795 40 1 -0.000000358 -0.000000553 -0.000000469 41 1 -0.000000154 0.000000182 -0.000000011 42 1 0.000000139 0.000001074 0.000000359 43 1 0.000000318 0.000001254 0.000000646 44 1 0.000000531 0.000000279 0.000000623 45 1 0.000000266 -0.000000042 0.000000201 46 1 -0.000000418 0.000000525 -0.000000235 47 1 -0.000000426 0.000000920 -0.000000175 48 1 -0.000000407 0.000000885 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000113 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 137 DE= 2.77D-11 DEPred=-6.53D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00290 0.00361 0.00409 0.00647 Eigenvalues --- 0.00866 0.01013 0.01182 0.01600 0.01660 Eigenvalues --- 0.01823 0.01967 0.02079 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02368 0.02469 Eigenvalues --- 0.02515 0.02778 0.03120 0.03313 0.04382 Eigenvalues --- 0.04747 0.05065 0.05188 0.05482 0.05541 Eigenvalues --- 0.05615 0.05977 0.06740 0.06789 0.07298 Eigenvalues --- 0.08126 0.08508 0.08654 0.09593 0.12602 Eigenvalues --- 0.15329 0.15700 0.15747 0.15819 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16028 0.16064 0.16225 0.17272 0.18035 Eigenvalues --- 0.19090 0.19450 0.21345 0.22029 0.22203 Eigenvalues --- 0.22765 0.22947 0.23213 0.23258 0.23726 Eigenvalues --- 0.24137 0.24225 0.24526 0.24814 0.24998 Eigenvalues --- 0.25063 0.25249 0.25789 0.26222 0.26926 Eigenvalues --- 0.28423 0.29239 0.29565 0.30246 0.31343 Eigenvalues --- 0.32572 0.33273 0.34184 0.34585 0.34668 Eigenvalues --- 0.34734 0.34947 0.35086 0.35165 0.35502 Eigenvalues --- 0.35543 0.35578 0.35601 0.35609 0.35700 Eigenvalues --- 0.35853 0.36011 0.36079 0.36394 0.36596 Eigenvalues --- 0.38730 0.40597 0.41520 0.42739 0.43329 Eigenvalues --- 0.43434 0.44043 0.45959 0.46113 0.46666 Eigenvalues --- 0.47261 0.47318 0.47539 0.47940 0.48405 Eigenvalues --- 0.48667 0.48713 0.50516 0.51941 0.52271 Eigenvalues --- 0.52875 0.53221 0.54301 0.55636 0.60060 Eigenvalues --- 0.64276 0.67098 1.31304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.87764043D-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: 0.44805 0.55195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 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0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 -0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.758315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977359 7.926615 6.672204 2 9 0 -1.993582 10.817233 2.821823 3 9 0 2.363548 9.382189 -0.058458 4 8 0 1.085033 8.419802 4.465503 5 7 0 1.126381 11.195096 5.090717 6 7 0 2.138357 10.916554 5.943563 7 7 0 2.709301 12.614145 4.570789 8 7 0 -0.491439 7.381723 6.489785 9 7 0 3.767682 4.254603 11.992262 10 6 0 3.059542 11.790718 5.592829 11 6 0 1.488249 12.206438 4.283101 12 6 0 -0.102298 10.427913 5.114145 13 6 0 -0.055354 9.191511 4.177613 14 6 0 -1.350356 8.337796 4.372576 15 6 0 -1.366084 7.115837 3.443477 16 6 0 -1.476982 7.878976 5.802320 17 6 0 -2.193301 7.229914 8.033607 18 6 0 -0.873910 7.013872 7.765441 19 6 0 2.984730 4.723040 11.280283 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114388 6.372648 10.060456 22 6 0 0.817963 5.811177 10.914695 23 6 0 2.013821 5.303005 10.398431 24 6 0 2.264737 5.363672 9.025157 25 6 0 1.323223 5.924315 8.178945 26 6 0 0.067497 9.650293 2.727966 27 6 0 1.176740 9.297969 1.963415 28 6 0 1.279859 9.738291 0.655713 29 6 0 0.315434 10.527902 0.056546 30 6 0 -0.796427 10.886755 0.807887 31 6 0 -0.896781 10.445711 2.113906 32 1 0 4.015542 11.841486 6.094877 33 1 0 0.838739 12.610023 3.519894 34 1 0 0.919199 7.979476 5.321645 35 1 0 -2.207797 8.972038 4.139011 36 1 0 -2.743515 7.004448 8.934299 37 1 0 -1.027599 6.783584 10.475244 38 1 0 0.628522 5.771675 11.980931 39 1 0 3.192394 4.969825 8.626550 40 1 0 1.512479 5.966231 7.113614 41 1 0 1.953124 8.682000 2.395799 42 1 0 0.435097 10.851223 -0.970229 43 1 0 -1.586108 11.502902 0.395102 44 1 0 -0.929112 11.081864 4.838007 45 1 0 -0.242584 10.104493 6.144838 46 1 0 -0.482444 6.499390 3.616581 47 1 0 -2.255716 6.510049 3.627333 48 1 0 -1.374933 7.425202 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914155 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479484 3.876186 5.597429 2.845146 0.000000 6 N 5.970025 5.179579 6.199132 3.086732 1.352415 7 N 7.663353 5.329623 5.656413 4.499093 2.188530 8 N 2.551466 5.245293 7.418375 2.767777 4.372247 9 N 9.342498 12.663223 13.171316 9.010970 10.137960 10 C 7.248483 5.844672 6.182431 4.066032 2.084225 11 C 6.630713 4.023477 5.252777 3.812409 1.343877 12 C 4.117039 2.997209 5.824925 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875193 2.438541 3.848911 15 C 3.698411 3.805331 5.595538 2.958520 5.056296 16 C 1.734963 4.217060 7.166452 2.939982 4.275573 17 C 1.718592 6.330201 9.533030 4.989456 5.950089 18 C 2.540229 6.337079 8.792238 4.087014 5.351443 19 C 8.188027 11.552849 12.274387 7.982238 9.146130 20 C 3.985085 7.619672 9.494320 4.760996 6.050221 21 C 4.700177 8.699627 10.843888 6.077248 7.035184 22 C 6.072748 9.922699 11.642638 6.961919 7.937280 23 C 6.758696 10.191711 11.229807 6.765848 7.979731 24 C 6.291632 9.292791 9.933293 5.614453 7.126092 25 C 4.977397 7.977506 8.994108 4.480384 6.112040 26 C 5.272497 2.370360 3.620481 2.359772 3.015003 27 C 6.427274 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142534 30 C 6.921640 2.343918 3.605512 4.796239 4.704774 31 C 5.608273 1.357258 4.059555 3.682649 3.676434 32 H 8.034935 6.918926 6.829403 4.790684 3.126245 33 H 6.814248 3.423951 5.054558 4.302649 2.133598 34 H 4.124314 4.773496 5.744497 0.976916 3.230551 35 H 2.846436 2.277195 6.219659 3.354742 4.118794 36 H 2.454007 7.243072 10.611570 6.052367 6.878281 37 H 4.423934 8.705072 11.367123 6.577036 7.286576 38 H 6.769692 10.780646 12.688301 7.981393 8.782733 39 H 7.115330 9.735573 9.776773 5.801519 7.451478 40 H 4.919003 7.365063 7.989474 3.635273 5.619805 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865944 4.503254 2.590041 5.990109 6.109925 43 H 7.357134 2.554438 4.505876 5.762696 5.431495 44 H 4.185115 2.295239 6.140511 3.358886 2.074062 45 H 3.535571 3.823143 6.767165 2.724135 2.043196 46 H 4.195045 4.643162 5.469562 2.620237 5.177939 47 H 3.434919 4.389692 6.570527 3.938311 5.960682 48 H 4.593049 3.474051 4.882168 3.364394 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439506 6.426937 0.000000 9 N 9.144564 11.228552 7.628646 0.000000 10 C 1.317482 1.358406 5.731774 9.911975 0.000000 11 C 2.200812 1.319075 5.662728 11.307460 2.087384 12 C 2.438696 3.602768 3.364980 10.019730 3.476148 13 C 3.302532 4.417276 2.968441 10.002870 4.296659 14 C 4.614012 5.899769 2.476769 10.046213 5.732267 15 C 5.742559 6.936209 3.180517 10.374196 6.786780 16 C 4.724141 6.439213 1.300447 8.885829 5.993802 17 C 6.059939 8.063285 2.302774 7.749628 7.372292 18 C 5.255846 7.376196 1.381629 6.857402 6.558243 19 C 8.219279 10.361598 6.488546 1.157307 9.072200 20 C 5.629153 7.863277 2.467350 5.383863 6.848494 21 C 6.532285 8.778721 3.729624 4.825812 7.706426 22 C 7.247100 9.492243 4.874523 3.504984 8.312752 23 C 7.167516 9.375387 5.086739 2.591423 8.141116 24 C 6.351905 8.521056 4.254075 3.506078 7.329360 25 C 5.530264 7.726178 2.875813 4.827494 6.642099 26 C 4.028888 4.377162 4.428329 11.341605 4.662745 27 C 4.402965 4.488226 5.190650 11.520690 4.788673 28 C 5.485133 5.063760 6.536613 12.836567 5.635144 29 C 6.175036 5.519185 7.206667 13.918822 6.306763 30 C 5.915151 5.425259 6.682981 13.780667 6.211386 31 C 4.909178 4.872598 5.357298 12.556630 5.437319 32 H 2.098146 2.150840 6.352819 9.612563 1.081002 33 H 3.229708 2.145554 6.158307 12.254500 3.146472 34 H 3.240301 5.024779 1.926593 8.153875 4.379517 35 H 5.091817 6.134267 3.316794 10.937737 6.148446 36 H 6.934100 8.957797 3.345121 7.701199 8.230994 37 H 6.902234 9.100684 4.065602 5.629548 8.100252 38 H 8.074601 10.298507 5.830888 3.486540 9.107501 39 H 6.608555 8.667076 4.894246 3.488626 7.466304 40 H 5.125079 7.217555 2.531495 5.640640 6.215371 41 H 4.196924 4.556769 4.942401 10.723179 4.594484 42 H 7.120806 6.243619 8.279354 14.921384 7.130504 43 H 6.708268 6.092763 7.438251 14.686559 6.977196 44 H 3.264804 3.956936 4.075656 10.947819 4.120872 45 H 2.523655 4.182058 2.755792 9.192160 3.748613 46 H 5.638686 6.963332 3.005644 9.656846 6.667036 47 H 6.640036 7.924739 3.473632 10.551796 7.746005 48 H 6.091836 6.952066 4.187231 11.338748 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535140 0.000000 16 C 5.461461 2.976646 2.526549 1.506890 2.481697 17 C 7.237810 4.808612 4.825700 3.916773 4.665469 18 C 6.683505 4.390949 4.276056 3.673051 4.351092 19 C 10.353804 8.949669 8.925092 8.920530 9.277424 20 C 7.387546 5.362560 5.286356 4.937422 5.489179 21 C 8.365368 6.396195 6.523597 6.143403 6.775211 22 C 9.237244 7.470442 7.587991 7.340622 7.892484 23 C 9.237471 7.659394 7.622371 7.539136 7.942386 24 C 8.361428 6.822420 6.598020 6.600062 6.885354 25 C 7.393910 5.630942 5.346560 5.240359 5.574653 26 C 3.312229 2.515427 1.525467 2.537262 2.998429 27 C 3.733253 3.583269 2.536151 3.621078 3.663091 28 C 4.392394 4.718427 3.805988 4.763873 4.652946 29 C 4.696462 5.075806 4.348174 5.118549 5.093230 30 C 4.363304 4.385911 3.844229 4.417130 4.635803 31 C 3.673410 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462805 5.222112 6.635889 7.636987 33 H 1.080384 2.861607 3.594193 4.875565 5.920572 34 H 4.389715 2.661081 1.930697 2.485961 3.081543 35 H 4.913538 2.739267 2.163948 1.091797 2.153539 36 H 8.161015 5.769724 5.885195 4.952578 5.662054 37 H 8.606943 6.548182 6.812013 6.305735 7.047745 38 H 10.069850 8.328709 8.547206 8.269704 8.869800 39 H 8.610356 7.278922 6.939996 7.076447 7.228370 40 H 6.852195 5.148979 4.634720 4.618813 4.803918 41 H 4.024883 3.829149 2.732846 3.865114 3.816758 42 H 5.526592 6.122711 5.430972 6.168527 6.056250 43 H 5.006313 5.062278 4.689683 5.088593 5.346713 44 H 2.723274 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176825 2.736657 4.182304 46 H 6.074396 4.221434 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254540 5.763082 10.292240 6.769296 27 C 4.877805 7.244396 6.563975 10.535789 7.381047 28 C 6.127381 8.531596 7.912611 11.871850 8.758437 29 C 6.575978 8.989104 8.555116 12.914869 9.551436 30 C 5.869775 8.217955 7.963214 12.726336 9.094280 31 C 4.530912 6.860407 6.611951 11.482054 7.765375 32 H 6.779004 7.973393 7.071307 8.866977 7.150494 33 H 5.740631 7.649343 7.230128 11.270911 8.083610 34 H 2.445983 4.195741 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798678 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742200 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021951 2.686500 4.590663 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924263 42 H 7.639223 10.054423 9.630716 13.933065 10.621333 43 H 6.510204 8.773476 8.659129 13.614193 9.865134 44 H 3.389477 5.162127 5.012133 9.861832 6.124752 45 H 2.567875 3.954232 3.546387 8.108538 4.479411 46 H 2.769444 4.792788 4.198925 8.597037 5.102465 47 H 2.685322 4.465127 4.391715 9.445810 5.586980 48 H 3.436884 5.699001 5.407384 10.257686 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073287 9.029015 7.928278 6.721081 27 C 8.705549 9.613108 9.370696 8.156632 7.073600 28 C 10.085667 10.994648 10.729912 9.494992 8.434887 29 C 10.841084 11.849027 11.710621 10.531147 9.390529 30 C 10.317576 11.424330 11.447895 10.363335 9.135165 31 C 8.963796 10.093223 10.176069 9.142632 7.883917 32 H 7.917722 8.355823 8.079554 7.322154 6.826773 33 H 9.088028 10.045289 10.103841 9.211461 8.163344 34 H 5.109455 5.999498 5.842555 4.729579 3.542752 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929114 4.246173 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061004 8.686968 7.420027 6.437886 42 H 11.917868 12.915110 12.748393 11.548530 10.429314 43 H 11.041039 12.199882 12.307104 11.269295 10.008649 44 H 7.079157 8.231558 8.542504 7.773714 6.544860 45 H 5.410652 6.504525 6.799904 6.087551 4.905428 46 H 6.455622 7.444942 7.325037 6.171674 4.940275 47 H 6.781537 7.939872 8.095287 7.133385 5.819714 48 H 7.837384 8.942264 8.944798 7.837657 6.554616 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621143 6.441420 7.202620 7.212407 33 H 3.159426 3.675130 4.079825 4.074783 3.605330 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308957 8.319968 9.601897 10.029277 9.214230 37 H 8.332920 9.145079 10.510844 11.152261 10.504629 38 H 10.048670 10.634186 12.017439 12.841755 12.370587 39 H 8.152610 8.197138 9.483159 10.611979 10.585474 40 H 5.907130 6.143106 7.482448 8.487872 8.324950 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319678 3.649369 4.728946 5.435014 5.218843 47 H 4.008404 4.724709 5.634923 5.958563 5.406880 48 H 2.672290 3.194734 3.928175 4.238167 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010024 4.969381 0.000000 35 H 2.826929 7.126646 4.785355 3.487392 0.000000 36 H 7.859420 8.783171 8.577342 5.236165 5.210872 37 H 9.129088 8.378738 9.263234 5.637354 6.806617 38 H 11.024126 9.108245 10.881008 7.021750 8.932118 39 H 9.440403 7.369305 9.486319 5.014760 8.081941 40 H 7.132135 6.466975 7.583451 2.759763 5.632370 41 H 3.363347 5.283852 4.234951 3.181684 4.520639 42 H 3.383818 7.982226 4.839164 6.933178 6.051492 43 H 2.132396 7.998784 4.107301 6.554534 4.561647 44 H 2.797582 5.158134 2.682907 3.643483 2.564175 45 H 4.097905 4.599051 3.786460 2.557944 3.027847 46 H 4.243013 7.410251 6.252577 2.657537 3.060027 47 H 4.430191 8.593117 6.840824 3.887157 2.515055 48 H 3.071200 7.888895 5.748346 3.758124 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744078 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818510 10.104420 7.357873 5.461442 42 H 11.090578 12.234541 13.913007 11.588430 9.506441 43 H 9.720780 11.144198 13.114228 11.544345 9.240907 44 H 6.057804 7.089665 9.035801 8.288359 6.108147 45 H 4.862718 5.513356 7.320663 6.657535 4.598258 46 H 5.800487 6.886161 8.469130 6.398734 4.061184 47 H 5.352221 6.962541 8.868293 7.552904 5.162285 48 H 6.692208 8.111071 9.929688 8.105306 5.719413 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490858 6.388987 6.052367 4.763452 4.409806 47 H 4.893708 6.871960 5.985338 4.911935 4.828101 48 H 3.557457 5.133460 4.547531 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714058579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000010 -0.000018 0.000018 Rot= 1.000000 0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000455 0.000000099 2 9 0.000000291 0.000000939 0.000000540 3 9 -0.000000154 0.000000523 0.000000035 4 8 -0.000000082 0.000000006 -0.000000103 5 7 0.000000516 -0.000000186 0.000000504 6 7 0.000000496 -0.000000505 0.000000229 7 7 0.000000851 -0.000000360 0.000000524 8 7 -0.000000195 -0.000000008 -0.000000152 9 7 -0.000000436 -0.000001840 -0.000000875 10 6 0.000000648 -0.000000478 0.000000409 11 6 0.000000618 -0.000000016 0.000000566 12 6 0.000000394 0.000000270 0.000000350 13 6 0.000000053 0.000000218 0.000000203 14 6 -0.000000060 0.000000587 0.000000019 15 6 -0.000000448 0.000000641 -0.000000180 16 6 -0.000000049 0.000000278 0.000000029 17 6 -0.000000042 0.000000065 -0.000000054 18 6 -0.000000214 -0.000000145 -0.000000142 19 6 -0.000000564 -0.000001451 -0.000000919 20 6 -0.000000251 -0.000000493 -0.000000406 21 6 -0.000000159 -0.000000722 -0.000000308 22 6 -0.000000239 -0.000001035 -0.000000480 23 6 -0.000000311 -0.000001211 -0.000000613 24 6 -0.000000438 -0.000000991 -0.000000625 25 6 -0.000000359 -0.000000642 -0.000000478 26 6 0.000000109 0.000000517 0.000000168 27 6 -0.000000077 0.000000422 0.000000108 28 6 -0.000000025 0.000000636 0.000000102 29 6 0.000000101 0.000000910 0.000000366 30 6 0.000000194 0.000001027 0.000000479 31 6 0.000000223 0.000000800 0.000000347 32 1 0.000000711 -0.000000871 0.000000361 33 1 0.000000728 0.000000237 0.000000664 34 1 -0.000000136 -0.000000062 -0.000000127 35 1 0.000000034 0.000000760 0.000000236 36 1 -0.000000127 0.000000042 -0.000000082 37 1 -0.000000062 -0.000000576 -0.000000213 38 1 -0.000000183 -0.000001160 -0.000000501 39 1 -0.000000547 -0.000001118 -0.000000775 40 1 -0.000000414 -0.000000535 -0.000000496 41 1 -0.000000147 0.000000194 -0.000000057 42 1 0.000000106 0.000001074 0.000000385 43 1 0.000000309 0.000001251 0.000000623 44 1 0.000000503 0.000000341 0.000000530 45 1 0.000000345 -0.000000004 0.000000273 46 1 -0.000000509 0.000000494 -0.000000288 47 1 -0.000000506 0.000000852 -0.000000186 48 1 -0.000000403 0.000000870 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 138 DE= -1.86D-11 DEPred=-5.76D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00288 0.00350 0.00400 0.00641 Eigenvalues --- 0.00866 0.01012 0.01183 0.01597 0.01660 Eigenvalues --- 0.01823 0.01967 0.02078 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02366 0.02469 Eigenvalues --- 0.02515 0.02777 0.03120 0.03313 0.04381 Eigenvalues --- 0.04747 0.05059 0.05188 0.05482 0.05541 Eigenvalues --- 0.05615 0.05976 0.06740 0.06786 0.07294 Eigenvalues --- 0.08137 0.08508 0.08655 0.09593 0.12600 Eigenvalues --- 0.15328 0.15699 0.15747 0.15819 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16028 0.16064 0.16224 0.17274 0.18037 Eigenvalues --- 0.19090 0.19450 0.21334 0.22029 0.22203 Eigenvalues --- 0.22765 0.22932 0.23214 0.23258 0.23726 Eigenvalues --- 0.24137 0.24228 0.24525 0.24813 0.24998 Eigenvalues --- 0.25063 0.25249 0.25789 0.26222 0.26926 Eigenvalues --- 0.28426 0.29240 0.29564 0.30245 0.31353 Eigenvalues --- 0.32572 0.33274 0.34184 0.34585 0.34668 Eigenvalues --- 0.34734 0.34947 0.35088 0.35166 0.35502 Eigenvalues --- 0.35543 0.35578 0.35601 0.35609 0.35700 Eigenvalues --- 0.35853 0.36010 0.36079 0.36394 0.36596 Eigenvalues --- 0.38735 0.40596 0.41522 0.42739 0.43330 Eigenvalues --- 0.43434 0.44043 0.45962 0.46114 0.46664 Eigenvalues --- 0.47260 0.47317 0.47539 0.47940 0.48406 Eigenvalues --- 0.48662 0.48713 0.50520 0.51944 0.52274 Eigenvalues --- 0.52876 0.53223 0.54299 0.55636 0.60062 Eigenvalues --- 0.64277 0.67098 1.31304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.34400785D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42943875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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D84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D85 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 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0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.324655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926605 6.672200 2 9 0 -1.993579 10.817238 2.821827 3 9 0 2.363543 9.382186 -0.058461 4 8 0 1.085032 8.419798 4.465500 5 7 0 1.126386 11.195091 5.090717 6 7 0 2.138364 10.916544 5.943559 7 7 0 2.709307 12.614139 4.570790 8 7 0 -0.491439 7.381724 6.489785 9 7 0 3.767685 4.254617 11.992267 10 6 0 3.059549 11.790708 5.592826 11 6 0 1.488253 12.206436 4.283105 12 6 0 -0.102294 10.427911 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115840 3.443474 16 6 0 -1.476983 7.878974 5.802319 17 6 0 -2.193304 7.229904 8.033604 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984732 4.723052 11.280288 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114394 6.372640 10.060455 22 6 0 0.817958 5.811172 10.914695 23 6 0 2.013822 5.303013 10.398434 24 6 0 2.264744 5.363688 9.025162 25 6 0 1.323229 5.924328 8.178948 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176738 9.297967 1.963413 28 6 0 1.279856 9.738290 0.655711 29 6 0 0.315432 10.527904 0.056546 30 6 0 -0.796428 10.886759 0.807889 31 6 0 -0.896781 10.445713 2.113907 32 1 0 4.015551 11.841472 6.094872 33 1 0 0.838742 12.610025 3.519901 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972042 4.139014 36 1 0 -2.743519 7.004435 8.934294 37 1 0 -1.027610 6.783566 10.475240 38 1 0 0.628513 5.771664 11.980930 39 1 0 3.192405 4.969851 8.626557 40 1 0 1.512489 5.966250 7.113618 41 1 0 1.953121 8.681996 2.395796 42 1 0 0.435095 10.851225 -0.970229 43 1 0 -1.586107 11.502908 0.395105 44 1 0 -0.929107 11.081864 4.838010 45 1 0 -0.242580 10.104489 6.144839 46 1 0 -0.482452 6.499391 3.616574 47 1 0 -2.255724 6.510054 3.627331 48 1 0 -1.374942 7.425208 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479492 3.876186 5.597429 2.845146 0.000000 6 N 5.970034 5.179578 6.199129 3.086731 1.352415 7 N 7.663362 5.329622 5.656416 4.499095 2.188530 8 N 2.551466 5.245293 7.418375 2.767776 4.372243 9 N 9.342497 12.663220 13.171318 9.010970 10.137950 10 C 7.248492 5.844672 6.182430 4.066032 2.084225 11 C 6.630720 4.023477 5.252781 3.812412 1.343877 12 C 4.117047 2.997209 5.824925 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698406 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330203 9.533031 4.989458 5.950094 18 C 2.540229 6.337080 8.792238 4.087015 5.351443 19 C 8.188027 11.552846 12.274389 7.982238 9.146120 20 C 3.985085 7.619671 9.494322 4.760996 6.050217 21 C 4.700177 8.699628 10.843892 6.077252 7.035187 22 C 6.072748 9.922699 11.642642 6.961922 7.937280 23 C 6.758696 10.191708 11.229808 6.765848 7.979723 24 C 6.291633 9.292787 9.933292 5.614449 7.126077 25 C 4.977397 7.977502 8.994106 4.480380 6.112026 26 C 5.272499 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608276 1.357258 4.059555 3.682649 3.676434 32 H 8.034944 6.918925 6.829401 4.790683 3.126245 33 H 6.814255 3.423951 5.054566 4.302653 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243075 10.611570 6.052369 6.878287 37 H 4.423933 8.705076 11.367128 6.577042 7.286586 38 H 6.769691 10.780647 12.688307 7.981397 8.782737 39 H 7.115331 9.735567 9.776770 5.801512 7.451456 40 H 4.919004 7.365057 7.989469 3.635264 5.619784 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357136 2.554438 4.505876 5.762696 5.431495 44 H 4.185124 2.295239 6.140511 3.358886 2.074062 45 H 3.535580 3.823143 6.767165 2.724136 2.043196 46 H 4.195041 4.643160 5.469559 2.620237 5.177939 47 H 3.434910 4.389691 6.570527 3.938311 5.960682 48 H 4.593044 3.474048 4.882169 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426935 0.000000 9 N 9.144551 11.228539 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911961 0.000000 11 C 2.200812 1.319075 5.662726 11.307449 2.087384 12 C 2.438696 3.602768 3.364977 10.019722 3.476148 13 C 3.302530 4.417277 2.968440 10.002868 4.296659 14 C 4.614011 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936210 3.180522 10.374204 6.786781 16 C 4.724141 6.439214 1.300447 8.885829 5.993803 17 C 6.059946 8.063291 2.302774 7.749628 7.372299 18 C 5.255847 7.376197 1.381629 6.857402 6.558244 19 C 8.219267 10.361587 6.488546 1.157307 9.072187 20 C 5.629149 7.863274 2.467350 5.383863 6.848491 21 C 6.532290 8.778725 3.729624 4.825811 7.706431 22 C 7.247101 9.492244 4.874524 3.504984 8.312753 23 C 7.167506 9.375377 5.086739 2.591423 8.141106 24 C 6.351886 8.521039 4.254075 3.506078 7.329340 25 C 5.530247 7.726163 2.875813 4.827494 6.642082 26 C 4.028886 4.377163 4.428328 11.341604 4.662744 27 C 4.402963 4.488227 5.190650 11.520690 4.788672 28 C 5.485130 5.063762 6.536613 12.836567 5.635142 29 C 6.175034 5.519186 7.206667 13.918822 6.306762 30 C 5.915150 5.425260 6.682980 13.780665 6.211385 31 C 4.909177 4.872598 5.357297 12.556628 5.437318 32 H 2.098146 2.150840 6.352816 9.612548 1.081002 33 H 3.229708 2.145554 6.158305 12.254490 3.146472 34 H 3.240297 5.024778 1.926593 8.153874 4.379514 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934109 8.957805 3.345121 7.701199 8.231003 37 H 6.902248 9.100696 4.065603 5.629547 8.100266 38 H 8.074607 10.298512 5.830889 3.486540 9.107508 39 H 6.608527 8.667051 4.894245 3.488626 7.466275 40 H 5.125053 7.217533 2.531495 5.640639 6.215345 41 H 4.196921 4.556772 4.942401 10.723180 4.594483 42 H 7.120804 6.243620 8.279354 14.921384 7.130503 43 H 6.708267 6.092763 7.438250 14.686557 6.977195 44 H 3.264805 3.956935 4.075653 10.947810 4.120872 45 H 2.523656 4.182059 2.755788 9.192151 3.748614 46 H 5.638685 6.963333 3.005650 9.656857 6.667036 47 H 6.640035 7.924740 3.473636 10.551805 7.746005 48 H 6.091836 6.952067 4.187235 11.338758 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976647 2.526550 1.506890 2.481697 17 C 7.237815 4.808617 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351095 19 C 10.353794 8.949662 8.925090 8.920531 9.277432 20 C 7.387543 5.362557 5.286356 4.937423 5.489184 21 C 8.365371 6.396197 6.523599 6.143404 6.775214 22 C 9.237244 7.470442 7.587993 7.340623 7.892488 23 C 9.237463 7.659388 7.622369 7.539137 7.942394 24 C 8.361414 6.822409 6.598015 6.600063 6.885364 25 C 7.393897 5.630931 5.346556 5.240360 5.574662 26 C 3.312231 2.515428 1.525467 2.537262 2.998428 27 C 3.733257 3.583269 2.536151 3.621078 3.663091 28 C 4.392398 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673411 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594195 4.875566 5.920574 34 H 4.389714 2.661079 1.930696 2.485962 3.081547 35 H 4.913538 2.739266 2.163947 1.091797 2.153540 36 H 8.161022 5.769730 5.885198 4.952578 5.662051 37 H 8.606952 6.548190 6.812018 6.305737 7.047745 38 H 10.069854 8.328711 8.547209 8.269705 8.869803 39 H 8.610335 7.278907 6.939989 7.076448 7.228382 40 H 6.852176 5.148964 4.634713 4.618814 4.803929 41 H 4.024887 3.829149 2.732846 3.865114 3.816758 42 H 5.526595 6.122712 5.430972 6.168527 6.056248 43 H 5.006314 5.062279 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182304 46 H 6.074397 4.221434 2.782926 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217956 7.963215 12.726334 9.094280 31 C 4.530913 6.860409 6.611951 11.482052 7.765375 32 H 6.779005 7.973400 7.071308 8.866963 7.150490 33 H 5.740632 7.649347 7.230128 11.270902 8.083607 34 H 2.445984 4.195743 3.181160 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781189 6.924264 42 H 7.639223 10.054424 9.630717 13.933065 10.621333 43 H 6.510205 8.773477 8.659129 13.614192 9.865133 44 H 3.389478 5.162132 5.012133 9.861824 6.124749 45 H 2.567876 3.954237 3.546387 8.108529 4.479407 46 H 2.769445 4.792788 4.198930 8.597049 5.102472 47 H 2.685321 4.465122 4.391716 9.445819 5.586984 48 H 3.436884 5.698999 5.407386 10.257695 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073289 9.029014 7.928275 6.721078 27 C 8.705553 9.613111 9.370696 8.156630 7.073598 28 C 10.085670 10.994651 10.729913 9.494991 8.434885 29 C 10.841087 11.849029 11.710621 10.531145 9.390526 30 C 10.317578 11.424331 11.447894 10.363332 9.135162 31 C 8.963798 10.093224 10.176068 9.142629 7.883914 32 H 7.917728 8.355825 8.079543 7.322131 6.826754 33 H 9.088030 10.045288 10.103834 9.211448 8.163333 34 H 5.109458 5.999501 5.842555 4.729575 3.542748 35 H 6.797256 8.065739 8.394294 7.543095 6.170719 36 H 2.929112 4.246172 5.260308 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686969 7.420025 6.437884 42 H 11.917871 12.915112 12.748393 11.548528 10.429312 43 H 11.041040 12.199883 12.307102 11.269292 10.008646 44 H 7.079158 8.231557 8.542498 7.773703 6.544851 45 H 5.410654 6.504524 6.799897 6.087538 4.905416 46 H 6.455627 7.444949 7.325047 6.171687 4.940287 47 H 6.781538 7.939875 8.095295 7.133397 5.819724 48 H 7.837387 8.942269 8.944806 7.837667 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621141 6.441418 7.202618 7.212406 33 H 3.159430 3.675136 4.079832 4.074789 3.605334 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214232 37 H 8.332925 9.145084 10.510849 11.152265 10.504633 38 H 10.048674 10.634191 12.017444 12.841759 12.370590 39 H 8.152604 8.197133 9.483155 10.611975 10.585469 40 H 5.907124 6.143100 7.482444 8.487867 8.324946 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319676 3.649367 4.728944 5.435010 5.218840 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010021 4.969381 0.000000 35 H 2.826929 7.126644 4.785355 3.487392 0.000000 36 H 7.859422 8.783181 8.577347 5.236167 5.210872 37 H 9.129093 8.378753 9.263241 5.637360 6.806617 38 H 11.024128 9.108253 10.881010 7.021754 8.932117 39 H 9.440398 7.369272 9.486302 5.014754 8.081940 40 H 7.132130 6.466946 7.583435 2.759754 5.632369 41 H 3.363346 5.283849 4.234957 3.181684 4.520639 42 H 3.383818 7.982224 4.839170 6.933178 6.051493 43 H 2.132396 7.998783 4.107304 6.554534 4.561648 44 H 2.797583 5.158134 2.682905 3.643481 2.564174 45 H 4.097905 4.599052 3.786458 2.557942 3.027845 46 H 4.243010 7.410250 6.252579 2.657542 3.060027 47 H 4.430191 8.593116 6.840826 3.887160 2.515055 48 H 3.071199 7.888896 5.748349 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104425 7.357868 5.461435 42 H 11.090579 12.234546 13.913010 11.588426 9.506437 43 H 9.720782 11.144201 13.114230 11.544341 9.240903 44 H 6.057810 7.089671 9.035802 8.288344 6.108133 45 H 4.862725 5.513363 7.320665 6.657519 4.598241 46 H 5.800486 6.886164 8.469136 6.398749 4.061199 47 H 5.352216 6.962538 8.868295 7.552919 5.162300 48 H 6.692205 8.111072 9.929692 8.105318 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490857 6.388984 6.052363 4.763451 4.409806 47 H 4.893709 6.871960 5.985337 4.911934 4.828100 48 H 3.557460 5.133459 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713922496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3101 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000482 0.000000101 2 9 0.000000314 0.000000914 0.000000520 3 9 -0.000000141 0.000000530 0.000000029 4 8 -0.000000068 0.000000022 -0.000000056 5 7 0.000000549 -0.000000077 0.000000406 6 7 0.000000503 -0.000000428 0.000000312 7 7 0.000000766 -0.000000324 0.000000570 8 7 -0.000000175 -0.000000014 -0.000000131 9 7 -0.000000544 -0.000001783 -0.000000977 10 6 0.000000667 -0.000000588 0.000000403 11 6 0.000000692 -0.000000072 0.000000539 12 6 0.000000388 0.000000140 0.000000350 13 6 0.000000051 0.000000281 0.000000127 14 6 -0.000000112 0.000000531 0.000000059 15 6 -0.000000409 0.000000704 -0.000000131 16 6 -0.000000111 0.000000299 -0.000000021 17 6 -0.000000125 0.000000093 -0.000000060 18 6 -0.000000153 -0.000000155 -0.000000207 19 6 -0.000000265 -0.000001625 -0.000000643 20 6 -0.000000237 -0.000000502 -0.000000325 21 6 -0.000000183 -0.000000656 -0.000000378 22 6 -0.000000313 -0.000000973 -0.000000462 23 6 -0.000000407 -0.000001165 -0.000000687 24 6 -0.000000429 -0.000001011 -0.000000744 25 6 -0.000000408 -0.000000659 -0.000000512 26 6 0.000000060 0.000000525 0.000000211 27 6 -0.000000033 0.000000422 0.000000078 28 6 -0.000000032 0.000000620 0.000000156 29 6 0.000000090 0.000000927 0.000000335 30 6 0.000000209 0.000001015 0.000000469 31 6 0.000000186 0.000000829 0.000000399 32 1 0.000000711 -0.000000851 0.000000351 33 1 0.000000719 0.000000227 0.000000658 34 1 -0.000000122 -0.000000100 -0.000000123 35 1 0.000000013 0.000000737 0.000000220 36 1 -0.000000105 0.000000038 -0.000000084 37 1 -0.000000046 -0.000000577 -0.000000214 38 1 -0.000000172 -0.000001170 -0.000000459 39 1 -0.000000526 -0.000001137 -0.000000766 40 1 -0.000000425 -0.000000529 -0.000000497 41 1 -0.000000143 0.000000193 -0.000000066 42 1 0.000000099 0.000001071 0.000000391 43 1 0.000000313 0.000001248 0.000000619 44 1 0.000000471 0.000000369 0.000000499 45 1 0.000000358 0.000000001 0.000000317 46 1 -0.000000510 0.000000473 -0.000000294 47 1 -0.000000514 0.000000839 -0.000000193 48 1 -0.000000400 0.000000867 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000027 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 139 DE= -3.18D-12 DEPred=-1.32D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00239 0.00279 0.00328 0.00394 0.00634 Eigenvalues --- 0.00866 0.01009 0.01184 0.01593 0.01661 Eigenvalues --- 0.01823 0.01967 0.02077 0.02120 0.02134 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02262 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02361 0.02468 Eigenvalues --- 0.02515 0.02781 0.03120 0.03313 0.04381 Eigenvalues --- 0.04747 0.05052 0.05187 0.05483 0.05541 Eigenvalues --- 0.05615 0.05975 0.06740 0.06780 0.07283 Eigenvalues --- 0.08190 0.08510 0.08663 0.09596 0.12602 Eigenvalues --- 0.15330 0.15714 0.15747 0.15821 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16029 0.16065 0.16224 0.17271 0.18049 Eigenvalues --- 0.19094 0.19450 0.21331 0.22029 0.22208 Eigenvalues --- 0.22760 0.22917 0.23214 0.23255 0.23726 Eigenvalues --- 0.24136 0.24238 0.24521 0.24808 0.24998 Eigenvalues --- 0.25062 0.25245 0.25789 0.26224 0.26926 Eigenvalues --- 0.28451 0.29242 0.29564 0.30246 0.31412 Eigenvalues --- 0.32574 0.33275 0.34184 0.34587 0.34668 Eigenvalues --- 0.34734 0.34948 0.35093 0.35179 0.35504 Eigenvalues --- 0.35544 0.35579 0.35601 0.35609 0.35704 Eigenvalues --- 0.35853 0.36012 0.36084 0.36395 0.36596 Eigenvalues --- 0.38745 0.40602 0.41523 0.42746 0.43330 Eigenvalues --- 0.43434 0.44041 0.45967 0.46118 0.46668 Eigenvalues --- 0.47261 0.47324 0.47540 0.47959 0.48427 Eigenvalues --- 0.48668 0.48715 0.50552 0.51967 0.52276 Eigenvalues --- 0.52881 0.53269 0.54315 0.55637 0.60084 Eigenvalues --- 0.64288 0.67099 1.31310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.53096531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39473089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 0.00001 0.00001 1.26338 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03498 -0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56404 D15 2.57670 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53667 -0.00000 0.00000 -0.00001 -0.00001 0.53666 D17 1.54648 -0.00000 0.00000 -0.00001 -0.00001 1.54647 D18 -0.59597 -0.00000 0.00000 -0.00001 -0.00001 -0.59598 D19 -2.63600 0.00000 0.00000 -0.00001 -0.00001 -2.63601 D20 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12026 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92206 -0.00000 0.00000 -0.00000 -0.00000 0.92206 D31 3.03772 0.00000 0.00000 -0.00000 -0.00000 3.03772 D32 -1.12699 -0.00000 0.00000 -0.00000 -0.00000 -1.12700 D33 3.04867 -0.00000 0.00000 -0.00000 -0.00000 3.04866 D34 -1.11886 0.00000 0.00000 -0.00000 -0.00000 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D36 -1.14409 -0.00000 0.00000 -0.00000 -0.00000 -1.14410 D37 0.97157 -0.00000 0.00000 -0.00000 -0.00000 0.97156 D38 3.09004 -0.00000 0.00000 -0.00000 -0.00000 3.09003 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14084 D42 3.12002 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07798 -0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01100 -0.00000 0.00000 -0.00000 -0.00000 -0.01100 D49 -3.13653 -0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05872 0.00000 0.00000 -0.00000 -0.00000 -1.05872 D52 -2.10732 -0.00000 0.00000 -0.00000 -0.00000 -2.10732 D53 1.05033 -0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00277 -0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00000 3.09710 D56 -1.09513 -0.00000 0.00000 0.00000 0.00000 -1.09512 D57 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95306 0.00000 0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07935 -0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 -0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 -0.00000 0.00000 0.00000 0.00000 0.98146 D63 2.38552 -0.00000 0.00000 -0.00002 -0.00002 2.38550 D64 -0.78716 -0.00000 0.00000 -0.00002 -0.00002 -0.78718 D65 -1.74504 -0.00000 0.00000 -0.00002 -0.00002 -1.74506 D66 1.36546 -0.00000 0.00000 -0.00002 -0.00002 1.36545 D67 0.32479 -0.00000 0.00000 -0.00002 -0.00002 0.32477 D68 -2.84790 -0.00000 0.00000 -0.00002 -0.00002 -2.84791 D69 -0.01245 0.00000 0.00000 0.00000 0.00000 -0.01245 D70 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D71 3.10664 -0.00000 0.00000 -0.00000 -0.00000 3.10664 D72 -0.02166 0.00000 0.00000 -0.00000 -0.00000 -0.02166 D73 2.84502 -0.00000 0.00000 -0.00001 -0.00001 2.84500 D74 -0.29853 -0.00000 0.00000 -0.00001 -0.00001 -0.29854 D75 -0.31053 -0.00000 0.00000 -0.00001 -0.00001 -0.31054 D76 2.82911 -0.00000 0.00000 -0.00002 -0.00002 2.82910 D77 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12912 D78 -0.03027 -0.00000 0.00000 -0.00000 -0.00000 -0.03027 D79 -0.01054 0.00000 0.00000 -0.00000 -0.00000 -0.01054 D80 3.11326 -0.00000 0.00000 -0.00000 -0.00000 3.11326 D81 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D82 0.00166 0.00000 0.00000 0.00000 0.00000 0.00167 D83 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 -0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D94 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.449408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977354 7.926628 6.672209 2 9 0 -1.993586 10.817226 2.821817 3 9 0 2.363554 9.382193 -0.058453 4 8 0 1.085035 8.419810 4.465507 5 7 0 1.126373 11.195102 5.090718 6 7 0 2.138344 10.916566 5.943573 7 7 0 2.709296 12.614149 4.570792 8 7 0 -0.491438 7.381721 6.489784 9 7 0 3.767679 4.254584 11.992254 10 6 0 3.059530 11.790729 5.592839 11 6 0 1.488246 12.206440 4.283099 12 6 0 -0.102304 10.427917 5.114143 13 6 0 -0.055354 9.191514 4.177613 14 6 0 -1.350354 8.337794 4.372576 15 6 0 -1.366076 7.115833 3.443479 16 6 0 -1.476980 7.878978 5.802321 17 6 0 -2.193296 7.229927 8.033612 18 6 0 -0.873908 7.013876 7.765442 19 6 0 2.984729 4.723026 11.280277 20 6 0 0.121517 6.431385 8.682719 21 6 0 -0.114378 6.372663 10.060457 22 6 0 0.817972 5.811187 10.914694 23 6 0 2.013820 5.302996 10.398426 24 6 0 2.264728 5.363648 9.025151 25 6 0 1.323215 5.924297 8.178941 26 6 0 0.067497 9.650293 2.727966 27 6 0 1.176743 9.297972 1.963417 28 6 0 1.279863 9.738292 0.655714 29 6 0 0.315436 10.527899 0.056544 30 6 0 -0.796428 10.886749 0.807883 31 6 0 -0.896783 10.445706 2.113902 32 1 0 4.015527 11.841501 6.094894 33 1 0 0.838741 12.610019 3.519884 34 1 0 0.919199 7.979481 5.321647 35 1 0 -2.207797 8.972033 4.139008 36 1 0 -2.743509 7.004466 8.934306 37 1 0 -1.027581 6.783613 10.475248 38 1 0 0.628538 5.771696 11.980932 39 1 0 3.192377 4.969787 8.626541 40 1 0 1.512464 5.966202 7.113607 41 1 0 1.953129 8.682007 2.395804 42 1 0 0.435099 10.851219 -0.970231 43 1 0 -1.586110 11.502892 0.395096 44 1 0 -0.929119 11.081866 4.838001 45 1 0 -0.242593 10.104499 6.144836 46 1 0 -0.482434 6.499389 3.616587 47 1 0 -2.255706 6.510043 3.627335 48 1 0 -1.374923 7.425196 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914150 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649276 4.234056 4.798647 0.000000 5 N 5.479472 3.876189 5.597430 2.845144 0.000000 6 N 5.970009 5.179582 6.199140 3.086734 1.352415 7 N 7.663341 5.329629 5.656412 4.499088 2.188530 8 N 2.551466 5.245295 7.418374 2.767777 4.372250 9 N 9.342498 12.663228 13.171313 9.010971 10.137972 10 C 7.248468 5.844677 6.182438 4.066031 2.084225 11 C 6.630703 4.023482 5.252771 3.812403 1.343877 12 C 4.117029 2.997209 5.824925 2.421363 1.448713 13 C 4.044877 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875194 2.438541 3.848910 15 C 3.698419 3.805331 5.595539 2.958520 5.056296 16 C 1.734963 4.217059 7.166452 2.939982 4.275571 17 C 1.718592 6.330198 9.533030 4.989454 5.950079 18 C 2.540229 6.337079 8.792237 4.087013 5.351441 19 C 8.188027 11.552854 12.274384 7.982239 9.146141 20 C 3.985085 7.619673 9.494319 4.760995 6.050223 21 C 4.700178 8.699625 10.843882 6.077242 7.035175 22 C 6.072749 9.922699 11.642632 6.961914 7.937276 23 C 6.758696 10.191714 11.229804 6.765848 7.979739 24 C 6.291631 9.292798 9.933294 5.614459 7.126111 25 C 4.977396 7.977512 8.994110 4.480391 6.112058 26 C 5.272494 2.370360 3.620481 2.359772 3.015004 27 C 6.427272 3.618835 2.345969 2.653307 3.658094 28 C 7.589745 4.070819 1.345819 4.036196 4.670665 29 C 7.834290 3.614143 2.349607 4.947250 5.142537 30 C 6.921638 2.343918 3.605512 4.796239 4.704777 31 C 5.608270 1.357258 4.059555 3.682649 3.676437 32 H 8.034918 6.918931 6.829413 4.790684 3.126245 33 H 6.814241 3.423957 5.054544 4.302641 2.133598 34 H 4.124311 4.773496 5.744497 0.976917 3.230551 35 H 2.846436 2.277194 6.219659 3.354742 4.118795 36 H 2.454007 7.243068 10.611569 6.052364 6.878269 37 H 4.423935 8.705067 11.367114 6.577025 7.286556 38 H 6.769693 10.780644 12.688293 7.981385 8.782723 39 H 7.115329 9.735582 9.776779 5.801530 7.451507 40 H 4.919001 7.365072 7.989481 3.635288 5.619835 41 H 6.570228 4.507461 2.584973 2.259648 3.776471 42 H 8.865943 4.503254 2.590041 5.990110 6.109928 43 H 7.357131 2.554438 4.505876 5.762696 5.431498 44 H 4.185107 2.295238 6.140509 3.358886 2.074062 45 H 3.535556 3.823141 6.767166 2.724136 2.043196 46 H 4.195052 4.643162 5.469564 2.620237 5.177938 47 H 3.434930 4.389691 6.570529 3.938311 5.960682 48 H 4.593056 3.474051 4.882168 3.364394 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439507 6.426938 0.000000 9 N 9.144576 11.228562 7.628646 0.000000 10 C 1.317482 1.358406 5.731774 9.911985 0.000000 11 C 2.200812 1.319075 5.662730 11.307471 2.087384 12 C 2.438695 3.602768 3.364985 10.019742 3.476148 13 C 3.302534 4.417274 2.968443 10.002873 4.296660 14 C 4.614012 5.899768 2.476769 10.046211 5.732267 15 C 5.742560 6.936207 3.180512 10.374186 6.786780 16 C 4.724136 6.439210 1.300447 8.885829 5.993798 17 C 6.059924 8.063274 2.302774 7.749628 7.372277 18 C 5.255840 7.376192 1.381628 6.857402 6.558236 19 C 8.219290 10.361606 6.488546 1.157307 9.072209 20 C 5.629153 7.863276 2.467350 5.383864 6.848492 21 C 6.532270 8.778708 3.729623 4.825812 7.706409 22 C 7.247091 9.492234 4.874522 3.504985 8.312740 23 C 7.167524 9.375392 5.086738 2.591423 8.141121 24 C 6.351928 8.521075 4.254075 3.506078 7.329382 25 C 5.530286 7.726195 2.875814 4.827494 6.642118 26 C 4.028893 4.377163 4.428329 11.341607 4.662749 27 C 4.402972 4.488224 5.190650 11.520689 4.788678 28 C 5.485140 5.063760 6.536612 12.836565 5.635150 29 C 6.175043 5.519188 7.206667 13.918822 6.306771 30 C 5.915157 5.425265 6.682981 13.780669 6.211393 31 C 4.909183 4.872603 5.357299 12.556633 5.437325 32 H 2.098146 2.150840 6.352819 9.612574 1.081002 33 H 3.229708 2.145554 6.158310 12.254510 3.146472 34 H 3.240304 5.024776 1.926592 8.153876 4.379517 35 H 5.091817 6.134268 3.316794 10.937738 6.148447 36 H 6.934082 8.957783 3.345121 7.701199 8.230977 37 H 6.902206 9.100659 4.065600 5.629548 8.100222 38 H 8.074584 10.298490 5.830887 3.486540 9.107481 39 H 6.608592 8.667107 4.894247 3.488626 7.466340 40 H 5.125116 7.217584 2.531497 5.640640 6.215405 41 H 4.196930 4.556765 4.942401 10.723177 4.594487 42 H 7.120814 6.243623 8.279354 14.921383 7.130512 43 H 6.708274 6.092770 7.438251 14.686562 6.977203 44 H 3.264803 3.956937 4.075663 10.947832 4.120872 45 H 2.523652 4.182058 2.755799 9.192175 3.748612 46 H 5.638687 6.963329 3.005637 9.656832 6.667036 47 H 6.640036 7.924738 3.473626 10.551784 7.746005 48 H 6.091838 6.952066 4.187227 11.338738 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535140 0.000000 16 C 5.461459 2.976645 2.526549 1.506890 2.481697 17 C 7.237802 4.808606 4.825697 3.916773 4.665472 18 C 6.683502 4.390950 4.276056 3.673051 4.351090 19 C 10.353813 8.949680 8.925095 8.920529 9.277415 20 C 7.387547 5.362564 5.286357 4.937422 5.489174 21 C 8.365359 6.396191 6.523593 6.143401 6.775208 22 C 9.237239 7.470442 7.587989 7.340620 7.892479 23 C 9.237478 7.659403 7.622373 7.539134 7.942378 24 C 8.361446 6.822437 6.598027 6.600062 6.885343 25 C 7.393926 5.630958 5.346568 5.240359 5.574643 26 C 3.312228 2.515427 1.525467 2.537262 2.998429 27 C 3.733248 3.583269 2.536151 3.621078 3.663092 28 C 4.392390 4.718427 3.805988 4.763874 4.652947 29 C 4.696461 5.075806 4.348174 5.118549 5.093231 30 C 4.363307 4.385910 3.844229 4.417130 4.635803 31 C 3.673412 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462804 5.222113 6.635889 7.636988 33 H 1.080384 2.861607 3.594188 4.875564 5.920569 34 H 4.389712 2.661084 1.930697 2.485960 3.081539 35 H 4.913540 2.739267 2.163948 1.091797 2.153539 36 H 8.161005 5.769716 5.885192 4.952578 5.662058 37 H 8.606924 6.548170 6.812005 6.305733 7.047745 38 H 10.069839 8.328705 8.547201 8.269702 8.869797 39 H 8.610383 7.278946 6.940007 7.076447 7.228356 40 H 6.852221 5.149004 4.634734 4.618813 4.803903 41 H 4.024875 3.829148 2.732846 3.865115 3.816759 42 H 5.526591 6.122711 5.430972 6.168527 6.056251 43 H 5.006317 5.062278 4.689683 5.088593 5.346714 44 H 2.723276 1.089737 2.184722 2.814959 4.226706 45 H 3.298489 1.089316 2.176825 2.736656 4.182303 46 H 6.074393 4.221434 2.782927 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027360 2.501027 3.716682 1.399021 22 C 5.973184 4.402408 3.771831 2.452056 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717791 1.398217 26 C 3.869707 6.254538 5.763081 10.292241 6.769296 27 C 4.877805 7.244394 6.563975 10.535788 7.381046 28 C 6.127381 8.531595 7.912610 11.871849 8.758436 29 C 6.575978 8.989103 8.555115 12.914869 9.551435 30 C 5.869774 8.217953 7.963214 12.726338 9.094280 31 C 4.530911 6.860405 6.611950 11.482057 7.765376 32 H 6.778999 7.973376 7.071299 8.866985 7.150490 33 H 5.740630 7.649339 7.230128 11.270919 8.083612 34 H 2.445982 4.195738 3.181157 7.097618 3.785459 35 H 2.120253 4.266507 4.331820 9.798679 5.703148 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742202 2.723910 4.581781 2.158159 38 H 6.859234 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401413 40 H 3.783512 4.021948 2.686500 4.590663 2.147845 41 H 4.900496 7.147465 6.293474 9.781186 6.924262 42 H 7.639222 10.054422 9.630715 13.933065 10.621332 43 H 6.510204 8.773474 8.659129 13.614196 9.865134 44 H 3.389478 5.162123 5.012136 9.861845 6.124759 45 H 2.567873 3.954223 3.546388 8.108552 4.479418 46 H 2.769444 4.792791 4.198922 8.597025 5.102457 47 H 2.685323 4.465132 4.391713 9.445799 5.586974 48 H 3.436884 5.699004 5.407382 10.257677 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033765 9.073284 9.029016 7.928284 6.721086 27 C 8.705544 9.613104 9.370695 8.156635 7.073604 28 C 10.085661 10.994643 10.729911 9.494995 8.434891 29 C 10.841080 11.849023 11.710621 10.531150 9.390532 30 C 10.317573 11.424328 11.447896 10.363340 9.135169 31 C 8.963793 10.093221 10.176071 9.142637 7.883922 32 H 7.917702 8.355808 8.079559 7.322177 6.826793 33 H 9.088022 10.045286 10.103848 9.211476 8.163358 34 H 5.109449 5.999494 5.842556 4.729584 3.542759 35 H 6.797256 8.065740 8.394296 7.543097 6.170721 36 H 2.929116 4.246175 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267683 9.060998 8.686966 7.420030 6.437890 42 H 11.917864 12.915106 12.748392 11.548533 10.429317 43 H 11.041036 12.199881 12.307106 11.269300 10.008654 44 H 7.079157 8.231561 8.542516 7.773731 6.544877 45 H 5.410650 6.504527 6.799916 6.087572 4.905449 46 H 6.455617 7.444935 7.325025 6.171658 4.940260 47 H 6.781536 7.939869 8.095277 7.133370 5.819699 48 H 7.837381 8.942259 8.944790 7.837646 6.554606 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632454 5.621151 6.441430 7.202631 7.212416 33 H 3.159419 3.675118 4.079813 4.074776 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308955 8.319967 9.601896 10.029276 9.214228 37 H 8.332912 9.145070 10.510835 11.152253 10.504623 38 H 10.048665 10.634179 12.017432 12.841749 12.370583 39 H 8.152619 8.197145 9.483165 10.611985 10.585481 40 H 5.907140 6.143115 7.482456 8.487879 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319679 3.649371 4.728949 5.435016 5.218845 47 H 4.008405 4.724710 5.634924 5.958564 5.406880 48 H 2.672290 3.194735 3.928176 4.238168 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475131 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010025 4.969377 0.000000 35 H 2.826928 7.126646 4.785358 3.487391 0.000000 36 H 7.859418 8.783150 8.577337 5.236162 5.210872 37 H 9.129082 8.378703 9.263220 5.637344 6.806616 38 H 11.024122 9.108220 10.881001 7.021743 8.932118 39 H 9.440412 7.369346 9.486342 5.014770 8.081943 40 H 7.132144 6.467012 7.583473 2.759779 5.632371 41 H 3.363347 5.283858 4.234938 3.181684 4.520639 42 H 3.383818 7.982237 4.839157 6.933178 6.051492 43 H 2.132396 7.998793 4.107303 6.554534 4.561647 44 H 2.797581 5.158134 2.682911 3.643486 2.564177 45 H 4.097904 4.599050 3.786461 2.557948 3.027846 46 H 4.243014 7.410251 6.252572 2.657533 3.060027 47 H 4.430192 8.593117 6.840823 3.887154 2.515054 48 H 3.071201 7.888898 5.748343 3.758121 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282466 4.951336 4.297472 0.000000 40 H 4.744074 4.291924 4.950758 2.470611 0.000000 41 H 8.223416 8.818500 10.104412 7.357880 5.461452 42 H 11.090577 12.234534 13.913001 11.588436 9.506447 43 H 9.720778 11.144192 13.114225 11.544353 9.240915 44 H 6.057799 7.089657 9.035800 8.288382 6.108170 45 H 4.862707 5.513343 7.320660 6.657563 4.598287 46 H 5.800491 6.886160 8.469124 6.398715 4.061165 47 H 5.352229 6.962546 8.868293 7.552884 5.162264 48 H 6.692212 8.111071 9.929684 8.105292 5.719400 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510910 0.000000 45 H 4.571643 7.186170 6.067953 1.770419 0.000000 46 H 3.490860 6.388989 6.052368 4.763452 4.409805 47 H 4.893709 6.871961 5.985338 4.911936 4.828100 48 H 3.557458 5.133461 4.547532 4.419072 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714038203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 0.000010 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2216 1098. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000425 0.000000108 2 9 0.000000282 0.000000952 0.000000544 3 9 -0.000000157 0.000000520 0.000000045 4 8 -0.000000084 0.000000041 -0.000000115 5 7 0.000000559 -0.000000218 0.000000506 6 7 0.000000486 -0.000000581 0.000000214 7 7 0.000000856 -0.000000423 0.000000519 8 7 -0.000000177 0.000000042 -0.000000205 9 7 -0.000000381 -0.000001863 -0.000000816 10 6 0.000000633 -0.000000376 0.000000394 11 6 0.000000592 0.000000055 0.000000575 12 6 0.000000432 0.000000333 0.000000348 13 6 0.000000017 0.000000099 0.000000186 14 6 -0.000000069 0.000000651 0.000000002 15 6 -0.000000485 0.000000641 -0.000000170 16 6 -0.000000001 0.000000254 0.000000032 17 6 -0.000000061 0.000000038 -0.000000062 18 6 -0.000000232 -0.000000139 -0.000000103 19 6 -0.000000722 -0.000001368 -0.000001069 20 6 -0.000000256 -0.000000495 -0.000000421 21 6 -0.000000158 -0.000000738 -0.000000243 22 6 -0.000000212 -0.000001062 -0.000000494 23 6 -0.000000236 -0.000001241 -0.000000612 24 6 -0.000000410 -0.000001008 -0.000000500 25 6 -0.000000362 -0.000000629 -0.000000499 26 6 0.000000132 0.000000529 0.000000169 27 6 -0.000000093 0.000000424 0.000000131 28 6 -0.000000020 0.000000651 0.000000055 29 6 0.000000104 0.000000899 0.000000393 30 6 0.000000180 0.000001025 0.000000506 31 6 0.000000238 0.000000803 0.000000284 32 1 0.000000705 -0.000000893 0.000000359 33 1 0.000000729 0.000000237 0.000000688 34 1 -0.000000138 -0.000000073 -0.000000124 35 1 0.000000065 0.000000745 0.000000249 36 1 -0.000000134 0.000000044 -0.000000079 37 1 -0.000000071 -0.000000598 -0.000000220 38 1 -0.000000198 -0.000001176 -0.000000514 39 1 -0.000000551 -0.000001080 -0.000000776 40 1 -0.000000403 -0.000000510 -0.000000502 41 1 -0.000000149 0.000000180 -0.000000055 42 1 0.000000111 0.000001073 0.000000380 43 1 0.000000320 0.000001254 0.000000625 44 1 0.000000490 0.000000345 0.000000540 45 1 0.000000336 -0.000000010 0.000000284 46 1 -0.000000488 0.000000486 -0.000000281 47 1 -0.000000492 0.000000859 -0.000000187 48 1 -0.000000405 0.000000877 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000052 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 140 DE= 2.27D-12 DEPred=-6.45D-12 R=-3.53D-01 Trust test=-3.53D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00291 0.00363 0.00412 0.00650 Eigenvalues --- 0.00866 0.01013 0.01183 0.01601 0.01660 Eigenvalues --- 0.01823 0.01967 0.02080 0.02120 0.02135 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02334 0.02369 0.02469 Eigenvalues --- 0.02515 0.02779 0.03121 0.03313 0.04382 Eigenvalues --- 0.04746 0.05066 0.05188 0.05482 0.05541 Eigenvalues --- 0.05615 0.05977 0.06740 0.06791 0.07300 Eigenvalues --- 0.08137 0.08508 0.08656 0.09594 0.12601 Eigenvalues --- 0.15329 0.15704 0.15747 0.15819 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16028 0.16065 0.16224 0.17274 0.18040 Eigenvalues --- 0.19090 0.19450 0.21339 0.22029 0.22203 Eigenvalues --- 0.22766 0.22948 0.23214 0.23261 0.23726 Eigenvalues --- 0.24137 0.24232 0.24525 0.24812 0.24999 Eigenvalues --- 0.25063 0.25248 0.25789 0.26223 0.26924 Eigenvalues --- 0.28435 0.29240 0.29565 0.30249 0.31377 Eigenvalues --- 0.32573 0.33274 0.34184 0.34586 0.34667 Eigenvalues --- 0.34734 0.34948 0.35088 0.35171 0.35503 Eigenvalues --- 0.35543 0.35579 0.35601 0.35609 0.35701 Eigenvalues --- 0.35853 0.36011 0.36081 0.36394 0.36596 Eigenvalues --- 0.38738 0.40602 0.41522 0.42742 0.43330 Eigenvalues --- 0.43437 0.44040 0.45964 0.46114 0.46670 Eigenvalues --- 0.47261 0.47319 0.47540 0.47949 0.48414 Eigenvalues --- 0.48668 0.48714 0.50525 0.51942 0.52275 Eigenvalues --- 0.52878 0.53244 0.54292 0.55636 0.60068 Eigenvalues --- 0.64274 0.67097 1.31302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.88067457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44435249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24503 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.210959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926591 6.672196 2 9 0 -1.993576 10.817244 2.821830 3 9 0 2.363538 9.382180 -0.058464 4 8 0 1.085029 8.419792 4.465497 5 7 0 1.126393 11.195086 5.090716 6 7 0 2.138375 10.916533 5.943552 7 7 0 2.709314 12.614135 4.570788 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767688 4.254632 11.992273 10 6 0 3.059559 11.790698 5.592819 11 6 0 1.488258 12.206435 4.283107 12 6 0 -0.102288 10.427909 5.114147 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366101 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193308 7.229892 8.033600 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723064 11.280293 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114404 6.372624 10.060453 22 6 0 0.817949 5.811160 10.914695 23 6 0 2.013824 5.303021 10.398437 24 6 0 2.264754 5.363713 9.025168 25 6 0 1.323238 5.924348 8.178953 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297963 1.963411 28 6 0 1.279853 9.738287 0.655709 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796427 10.886762 0.807890 31 6 0 -0.896779 10.445716 2.113909 32 1 0 4.015563 11.841458 6.094860 33 1 0 0.838743 12.610029 3.519908 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972050 4.139019 36 1 0 -2.743524 7.004417 8.934288 37 1 0 -1.027628 6.783534 10.475237 38 1 0 0.628497 5.771639 11.980928 39 1 0 3.192424 4.969892 8.626565 40 1 0 1.512506 5.966283 7.113624 41 1 0 1.953117 8.681990 2.395792 42 1 0 0.435093 10.851226 -0.970229 43 1 0 -1.586105 11.502914 0.395109 44 1 0 -0.929100 11.081864 4.838013 45 1 0 -0.242573 10.104486 6.144840 46 1 0 -0.482463 6.499393 3.616568 47 1 0 -2.255735 6.510062 3.627332 48 1 0 -1.374955 7.425216 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479505 3.876186 5.597429 2.845148 0.000000 6 N 5.970049 5.179577 6.199123 3.086729 1.352415 7 N 7.663375 5.329620 5.656419 4.499100 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342498 12.663217 13.171319 9.010969 10.137940 10 C 7.248507 5.844670 6.182427 4.066034 2.084225 11 C 6.630732 4.023475 5.252787 3.812417 1.343877 12 C 4.117060 2.997210 5.824925 2.421364 1.448712 13 C 4.044889 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698398 3.805327 5.595537 2.958522 5.056297 16 C 1.734964 4.217063 7.166452 2.939982 4.275577 17 C 1.718592 6.330208 9.533032 4.989460 5.950104 18 C 2.540229 6.337081 8.792239 4.087016 5.351446 19 C 8.188027 11.552844 12.274390 7.982237 9.146112 20 C 3.985085 7.619671 9.494322 4.760996 6.050216 21 C 4.700176 8.699632 10.843898 6.077259 7.035197 22 C 6.072748 9.922702 11.642648 6.961928 7.937287 23 C 6.758696 10.191707 11.229810 6.765848 7.979716 24 C 6.291633 9.292781 9.933288 5.614442 7.126057 25 C 4.977398 7.977496 8.994101 4.480372 6.112007 26 C 5.272503 2.370360 3.620481 2.359771 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921647 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676434 32 H 8.034959 6.918923 6.829395 4.790684 3.126245 33 H 6.814264 3.423949 5.054578 4.302660 2.133599 34 H 4.124319 4.773495 5.744497 0.976916 3.230546 35 H 2.846437 2.277195 6.219661 3.354741 4.118791 36 H 2.454006 7.243080 10.611571 6.052372 6.878300 37 H 4.423932 8.705085 11.367138 6.577053 7.286608 38 H 6.769690 10.780653 12.688315 7.981406 8.782750 39 H 7.115332 9.735557 9.776762 5.801501 7.451426 40 H 4.919006 7.365048 7.989459 3.635247 5.619752 41 H 6.570230 4.507461 2.584973 2.259646 3.776471 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185137 2.295240 6.140512 3.358886 2.074062 45 H 3.535594 3.823144 6.767165 2.724136 2.043197 46 H 4.195033 4.643157 5.469556 2.620237 5.177939 47 H 3.434896 4.389690 6.570528 3.938311 5.960682 48 H 4.593036 3.474044 4.882170 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426933 0.000000 9 N 9.144540 11.228530 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307441 2.087384 12 C 2.438696 3.602767 3.364973 10.019715 3.476148 13 C 3.302529 4.417278 2.968438 10.002866 4.296659 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936212 3.180528 10.374215 6.786782 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059959 8.063302 2.302774 7.749628 7.372312 18 C 5.255851 7.376201 1.381629 6.857402 6.558249 19 C 8.219257 10.361578 6.488546 1.157307 9.072178 20 C 5.629149 7.863274 2.467350 5.383864 6.848491 21 C 6.532304 8.778739 3.729626 4.825811 7.706447 22 C 7.247111 9.492254 4.874525 3.504984 8.312765 23 C 7.167499 9.375371 5.086740 2.591423 8.141099 24 C 6.351861 8.521018 4.254074 3.506078 7.329316 25 C 5.530224 7.726144 2.875812 4.827494 6.642060 26 C 4.028883 4.377164 4.428328 11.341603 4.662743 27 C 4.402958 4.488230 5.190650 11.520691 4.788670 28 C 5.485125 5.063764 6.536613 12.836568 5.635140 29 C 6.175030 5.519186 7.206667 13.918822 6.306759 30 C 5.915147 5.425259 6.682980 13.780664 6.211382 31 C 4.909175 4.872598 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352814 9.612536 1.081002 33 H 3.229708 2.145554 6.158303 12.254482 3.146472 34 H 3.240292 5.024779 1.926592 8.153874 4.379513 35 H 5.091814 6.134264 3.316793 10.937735 6.148444 36 H 6.934126 8.957819 3.345121 7.701199 8.231020 37 H 6.902277 9.100723 4.065605 5.629547 8.100296 38 H 8.074626 10.298530 5.830890 3.486539 9.107529 39 H 6.608489 8.667017 4.894244 3.488627 7.466236 40 H 5.125013 7.217499 2.531493 5.640639 6.215307 41 H 4.196915 4.556776 4.942401 10.723181 4.594482 42 H 7.120800 6.243620 8.279354 14.921384 7.130499 43 H 6.708264 6.092761 7.438250 14.686556 6.977192 44 H 3.264805 3.956933 4.075649 10.947802 4.120872 45 H 2.523658 4.182059 2.755782 9.192142 3.748616 46 H 5.638685 6.963335 3.005658 9.656872 6.667038 47 H 6.640035 7.924742 3.473642 10.551817 7.746006 48 H 6.091835 6.952070 4.187241 11.338769 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237825 4.808626 4.825705 3.916773 4.665464 18 C 6.683507 4.390950 4.276058 3.673053 4.351097 19 C 10.353786 8.949655 8.925088 8.920533 9.277442 20 C 7.387542 5.362555 5.286355 4.937424 5.489189 21 C 8.365381 6.396204 6.523605 6.143407 6.775217 22 C 9.237251 7.470446 7.587997 7.340625 7.892493 23 C 9.237457 7.659382 7.622368 7.539139 7.942403 24 C 8.361395 6.822393 6.598008 6.600064 6.885376 25 C 7.393880 5.630916 5.346548 5.240360 5.574674 26 C 3.312234 2.515428 1.525467 2.537262 2.998427 27 C 3.733262 3.583269 2.536151 3.621078 3.663091 28 C 4.392403 4.718428 3.805988 4.763874 4.652945 29 C 4.696467 5.075807 4.348174 5.118548 5.093227 30 C 4.363307 4.385911 3.844229 4.417130 4.635799 31 C 3.673412 3.103702 2.557324 3.122599 3.616081 32 H 3.130963 4.462804 5.222111 6.635888 7.636988 33 H 1.080384 2.861605 3.594199 4.875567 5.920577 34 H 4.389715 2.661077 1.930696 2.485964 3.081552 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161033 5.769740 5.885202 4.952578 5.662046 37 H 8.606974 6.548206 6.812029 6.305740 7.047745 38 H 10.069868 8.328720 8.547216 8.269708 8.869806 39 H 8.610306 7.278884 6.939978 7.076448 7.228397 40 H 6.852146 5.148939 4.634698 4.618813 4.803945 41 H 4.024893 3.829148 2.732845 3.865114 3.816759 42 H 5.526597 6.122712 5.430973 6.168527 6.056246 43 H 5.006314 5.062279 4.689683 5.088593 5.346709 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074400 4.221434 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871851 8.758438 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860412 6.611953 11.482051 7.765375 32 H 6.779008 7.973414 7.071313 8.866953 7.150491 33 H 5.740634 7.649354 7.230129 11.270894 8.083605 34 H 2.445984 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401413 40 H 3.783511 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773481 8.659131 13.614190 9.865133 44 H 3.389480 5.162140 5.012134 9.861816 6.124746 45 H 2.567878 3.954248 3.546388 8.108520 4.479404 46 H 2.769445 4.792785 4.198934 8.597062 5.102480 47 H 2.685320 4.465115 4.391717 9.445829 5.586989 48 H 3.436884 5.698996 5.407389 10.257706 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928269 6.721072 27 C 8.705558 9.613116 9.370697 8.156624 7.073592 28 C 10.085676 10.994656 10.729914 9.494986 8.434880 29 C 10.841092 11.849033 11.710621 10.531140 9.390521 30 C 10.317583 11.424335 11.447893 10.363327 9.135157 31 C 8.963803 10.093227 10.176067 9.142623 7.883908 32 H 7.917746 8.355838 8.079536 7.322105 6.826730 33 H 9.088038 10.045293 10.103828 9.211432 8.163317 34 H 5.109464 5.999506 5.842555 4.729569 3.542740 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267698 9.061013 8.686969 7.420020 6.437878 42 H 11.917876 12.915117 12.748393 11.548524 10.429307 43 H 11.041045 12.199886 12.307101 11.269287 10.008641 44 H 7.079164 8.231559 8.542491 7.773688 6.544836 45 H 5.410661 6.504527 6.799889 6.087521 4.905398 46 H 6.455633 7.444957 7.325060 6.171703 4.940302 47 H 6.781537 7.939878 8.095304 7.133412 5.819739 48 H 7.837391 8.942275 8.944816 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441413 7.202613 7.212402 33 H 3.159436 3.675146 4.079843 4.074798 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332935 9.145094 10.510859 11.152275 10.504643 38 H 10.048681 10.634199 12.017452 12.841766 12.370596 39 H 8.152594 8.197123 9.483146 10.611966 10.585460 40 H 5.907112 6.143088 7.482433 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435006 5.218836 47 H 4.008404 4.724709 5.634923 5.958562 5.406878 48 H 2.672290 3.194738 3.928177 4.238164 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010019 4.969384 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859426 8.783199 8.577356 5.236170 5.210872 37 H 9.129102 8.378787 9.263259 5.637369 6.806618 38 H 11.024134 9.108278 10.881022 7.021761 8.932118 39 H 9.440388 7.369228 9.486277 5.014743 8.081938 40 H 7.132120 6.466905 7.583410 2.759736 5.632368 41 H 3.363346 5.283846 4.234968 3.181684 4.520640 42 H 3.383818 7.982218 4.839179 6.933178 6.051495 43 H 2.132395 7.998779 4.107306 6.554534 4.561649 44 H 2.797584 5.158134 2.682901 3.643479 2.564172 45 H 4.097905 4.599054 3.786457 2.557939 3.027843 46 H 4.243007 7.410251 6.252583 2.657548 3.060027 47 H 4.430190 8.593117 6.840828 3.887164 2.515056 48 H 3.071196 7.888896 5.748352 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818525 10.104434 7.357859 5.461423 42 H 11.090581 12.234555 13.913018 11.588417 9.506427 43 H 9.720786 11.144210 13.114236 11.544332 9.240894 44 H 6.057820 7.089685 9.035809 8.288323 6.108111 45 H 4.862737 5.513381 7.320673 6.657494 4.598214 46 H 5.800482 6.886166 8.469143 6.398769 4.061220 47 H 5.352206 6.962531 8.868294 7.552939 5.162322 48 H 6.692200 8.111072 9.929696 8.105333 5.719440 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388979 6.052359 4.763450 4.409807 47 H 4.893709 6.871959 5.985336 4.911933 4.828100 48 H 3.557463 5.133457 4.547524 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712338547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000009 -0.000016 0.000017 Rot= 1.000000 0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 0.000000493 0.000000021 2 9 0.000000337 0.000000898 0.000000506 3 9 -0.000000100 0.000000523 -0.000000021 4 8 -0.000000120 -0.000000017 0.000000015 5 7 0.000000358 -0.000000005 0.000000273 6 7 0.000000710 -0.000000299 0.000000512 7 7 0.000000707 -0.000000259 0.000000612 8 7 -0.000000114 -0.000000040 -0.000000230 9 7 -0.000000549 -0.000001785 -0.000000989 10 6 0.000000699 -0.000000804 0.000000400 11 6 0.000000809 -0.000000007 0.000000446 12 6 0.000000157 -0.000000156 0.000000321 13 6 0.000000148 0.000000598 0.000000025 14 6 -0.000000110 0.000000364 0.000000236 15 6 -0.000000313 0.000000721 -0.000000126 16 6 -0.000000484 0.000000501 -0.000000221 17 6 -0.000000130 0.000000127 -0.000000145 18 6 -0.000000225 -0.000000258 0.000000132 19 6 -0.000000229 -0.000001639 -0.000000612 20 6 -0.000000180 -0.000000506 -0.000000344 21 6 -0.000000126 -0.000000669 -0.000000417 22 6 -0.000000231 -0.000000995 -0.000000481 23 6 -0.000000546 -0.000001103 -0.000000637 24 6 -0.000000478 -0.000000987 -0.000000819 25 6 -0.000000379 -0.000000712 -0.000000450 26 6 0.000000049 0.000000492 0.000000216 27 6 -0.000000089 0.000000463 0.000000085 28 6 -0.000000073 0.000000587 0.000000329 29 6 0.000000123 0.000000941 0.000000244 30 6 0.000000204 0.000001040 0.000000423 31 6 0.000000250 0.000000745 0.000000609 32 1 0.000000691 -0.000000818 0.000000332 33 1 0.000000717 0.000000194 0.000000658 34 1 -0.000000057 -0.000000110 -0.000000152 35 1 -0.000000018 0.000000717 0.000000213 36 1 -0.000000070 0.000000029 -0.000000074 37 1 -0.000000069 -0.000000529 -0.000000207 38 1 -0.000000153 -0.000001144 -0.000000495 39 1 -0.000000538 -0.000001170 -0.000000762 40 1 -0.000000443 -0.000000543 -0.000000521 41 1 -0.000000150 0.000000216 -0.000000098 42 1 0.000000086 0.000001078 0.000000388 43 1 0.000000286 0.000001260 0.000000595 44 1 0.000000520 0.000000376 0.000000496 45 1 0.000000411 0.000000041 0.000000304 46 1 -0.000000569 0.000000482 -0.000000323 47 1 -0.000000531 0.000000819 -0.000000200 48 1 -0.000000397 0.000000851 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000074 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 141 DE= -6.05D-11 DEPred=-2.21D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00216 0.00259 0.00310 0.00389 0.00627 Eigenvalues --- 0.00866 0.01007 0.01187 0.01589 0.01663 Eigenvalues --- 0.01823 0.01967 0.02075 0.02120 0.02134 Eigenvalues --- 0.02175 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02261 0.02265 0.02281 Eigenvalues --- 0.02294 0.02302 0.02334 0.02356 0.02468 Eigenvalues --- 0.02514 0.02782 0.03123 0.03313 0.04378 Eigenvalues --- 0.04749 0.05039 0.05188 0.05484 0.05541 Eigenvalues --- 0.05615 0.05973 0.06739 0.06772 0.07269 Eigenvalues --- 0.08309 0.08518 0.08699 0.09597 0.12615 Eigenvalues --- 0.15331 0.15737 0.15748 0.15828 0.15975 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16030 0.16069 0.16226 0.17267 0.18067 Eigenvalues --- 0.19116 0.19451 0.21329 0.22030 0.22219 Eigenvalues --- 0.22766 0.22860 0.23229 0.23256 0.23726 Eigenvalues --- 0.24137 0.24229 0.24519 0.24802 0.24999 Eigenvalues --- 0.25060 0.25245 0.25789 0.26236 0.26924 Eigenvalues --- 0.28490 0.29247 0.29568 0.30233 0.31405 Eigenvalues --- 0.32577 0.33272 0.34184 0.34587 0.34670 Eigenvalues --- 0.34734 0.34948 0.35102 0.35202 0.35504 Eigenvalues --- 0.35546 0.35578 0.35602 0.35609 0.35707 Eigenvalues --- 0.35853 0.36016 0.36091 0.36402 0.36596 Eigenvalues --- 0.38761 0.40588 0.41542 0.42750 0.43308 Eigenvalues --- 0.43436 0.44086 0.45951 0.46123 0.46663 Eigenvalues --- 0.47263 0.47343 0.47540 0.47961 0.48447 Eigenvalues --- 0.48705 0.48755 0.50642 0.52116 0.52270 Eigenvalues --- 0.52913 0.53423 0.54690 0.55635 0.60160 Eigenvalues --- 0.64379 0.67117 1.31469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.26735344D-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: 0.41671 0.58329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.204496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977359 7.926612 6.672203 2 9 0 -1.993582 10.817234 2.821823 3 9 0 2.363547 9.382188 -0.058458 4 8 0 1.085033 8.419802 4.465503 5 7 0 1.126382 11.195094 5.090717 6 7 0 2.138357 10.916552 5.943563 7 7 0 2.709303 12.614143 4.570790 8 7 0 -0.491439 7.381724 6.489785 9 7 0 3.767683 4.254606 11.992262 10 6 0 3.059543 11.790716 5.592830 11 6 0 1.488251 12.206437 4.283102 12 6 0 -0.102297 10.427913 5.114145 13 6 0 -0.055354 9.191511 4.177613 14 6 0 -1.350357 8.337796 4.372576 15 6 0 -1.366086 7.115838 3.443476 16 6 0 -1.476982 7.878975 5.802320 17 6 0 -2.193301 7.229912 8.033607 18 6 0 -0.873911 7.013871 7.765441 19 6 0 2.984731 4.723043 11.280284 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114389 6.372647 10.060456 22 6 0 0.817963 5.811177 10.914695 23 6 0 2.013822 5.303007 10.398431 24 6 0 2.264738 5.363675 9.025158 25 6 0 1.323224 5.924318 8.178946 26 6 0 0.067497 9.650292 2.727966 27 6 0 1.176740 9.297968 1.963414 28 6 0 1.279859 9.738291 0.655712 29 6 0 0.315434 10.527902 0.056545 30 6 0 -0.796428 10.886755 0.807887 31 6 0 -0.896781 10.445711 2.113905 32 1 0 4.015543 11.841483 6.094879 33 1 0 0.838741 12.610023 3.519895 34 1 0 0.919199 7.979477 5.321645 35 1 0 -2.207797 8.972040 4.139013 36 1 0 -2.743516 7.004445 8.934298 37 1 0 -1.027600 6.783582 10.475243 38 1 0 0.628521 5.771674 11.980931 39 1 0 3.192396 4.969830 8.626551 40 1 0 1.512481 5.966235 7.113614 41 1 0 1.953124 8.682000 2.395799 42 1 0 0.435097 10.851223 -0.970229 43 1 0 -1.586108 11.502902 0.395102 44 1 0 -0.929111 11.081865 4.838007 45 1 0 -0.242584 10.104492 6.144838 46 1 0 -0.482446 6.499390 3.616578 47 1 0 -2.255718 6.510051 3.627333 48 1 0 -1.374936 7.425204 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914157 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479486 3.876187 5.597429 2.845146 0.000000 6 N 5.970026 5.179579 6.199132 3.086732 1.352415 7 N 7.663355 5.329624 5.656414 4.499093 2.188530 8 N 2.551466 5.245293 7.418375 2.767777 4.372245 9 N 9.342497 12.663223 13.171316 9.010970 10.137957 10 C 7.248485 5.844674 6.182433 4.066032 2.084225 11 C 6.630715 4.023478 5.252778 3.812409 1.343877 12 C 4.117042 2.997209 5.824925 2.421363 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875193 2.438541 3.848910 15 C 3.698410 3.805329 5.595538 2.958521 5.056296 16 C 1.734963 4.217060 7.166452 2.939982 4.275573 17 C 1.718592 6.330202 9.533031 4.989457 5.950090 18 C 2.540229 6.337080 8.792238 4.087015 5.351443 19 C 8.188027 11.552849 12.274387 7.982238 9.146128 20 C 3.985085 7.619672 9.494320 4.760996 6.050220 21 C 4.700177 8.699627 10.843889 6.077249 7.035184 22 C 6.072748 9.922699 11.642639 6.961920 7.937279 23 C 6.758696 10.191710 11.229807 6.765848 7.979729 24 C 6.291632 9.292790 9.933292 5.614452 7.126088 25 C 4.977397 7.977505 8.994107 4.480383 6.112036 26 C 5.272498 2.370360 3.620481 2.359772 3.015003 27 C 6.427274 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036195 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142535 30 C 6.921641 2.343918 3.605512 4.796239 4.704775 31 C 5.608274 1.357258 4.059555 3.682649 3.676435 32 H 8.034936 6.918927 6.829405 4.790684 3.126245 33 H 6.814250 3.423952 5.054559 4.302649 2.133599 34 H 4.124314 4.773496 5.744497 0.976916 3.230549 35 H 2.846436 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243073 10.611570 6.052367 6.878282 37 H 4.423934 8.705073 11.367123 6.577037 7.286577 38 H 6.769692 10.780647 12.688302 7.981393 8.782733 39 H 7.115330 9.735572 9.776772 5.801518 7.451473 40 H 4.919003 7.365062 7.989473 3.635271 5.619801 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357135 2.554438 4.505876 5.762696 5.431496 44 H 4.185119 2.295239 6.140510 3.358886 2.074062 45 H 3.535572 3.823142 6.767165 2.724136 2.043196 46 H 4.195044 4.643160 5.469561 2.620237 5.177938 47 H 3.434916 4.389691 6.570528 3.938311 5.960682 48 H 4.593047 3.474049 4.882169 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439504 6.426936 0.000000 9 N 9.144560 11.228548 7.628646 0.000000 10 C 1.317482 1.358406 5.731772 9.911970 0.000000 11 C 2.200812 1.319075 5.662727 11.307457 2.087384 12 C 2.438696 3.602768 3.364979 10.019729 3.476148 13 C 3.302532 4.417276 2.968441 10.002869 4.296660 14 C 4.614012 5.899769 2.476770 10.046213 5.732267 15 C 5.742559 6.936209 3.180519 10.374198 6.786781 16 C 4.724140 6.439213 1.300447 8.885829 5.993802 17 C 6.059939 8.063286 2.302774 7.749628 7.372292 18 C 5.255845 7.376196 1.381629 6.857402 6.558242 19 C 8.219275 10.361594 6.488546 1.157307 9.072195 20 C 5.629151 7.863275 2.467350 5.383863 6.848492 21 C 6.532284 8.778721 3.729624 4.825811 7.706425 22 C 7.247099 9.492241 4.874524 3.504984 8.312750 23 C 7.167513 9.375383 5.086739 2.591423 8.141112 24 C 6.351900 8.521052 4.254075 3.506078 7.329355 25 C 5.530260 7.726174 2.875813 4.827494 6.642095 26 C 4.028889 4.377163 4.428329 11.341605 4.662746 27 C 4.402966 4.488227 5.190650 11.520690 4.788674 28 C 5.485133 5.063761 6.536613 12.836566 5.635145 29 C 6.175037 5.519187 7.206667 13.918822 6.306765 30 C 5.915152 5.425262 6.682981 13.780667 6.211388 31 C 4.909179 4.872600 5.357298 12.556630 5.437321 32 H 2.098146 2.150840 6.352817 9.612558 1.081002 33 H 3.229708 2.145554 6.158307 12.254498 3.146472 34 H 3.240299 5.024778 1.926593 8.153874 4.379516 35 H 5.091816 6.134266 3.316794 10.937736 6.148446 36 H 6.934101 8.957798 3.345121 7.701199 8.230995 37 H 6.902235 9.100685 4.065602 5.629548 8.100252 38 H 8.074600 10.298506 5.830888 3.486540 9.107500 39 H 6.608549 8.667070 4.894246 3.488626 7.466297 40 H 5.125074 7.217550 2.531495 5.640640 6.215365 41 H 4.196924 4.556770 4.942401 10.723179 4.594485 42 H 7.120807 6.243621 8.279354 14.921383 7.130506 43 H 6.708269 6.092765 7.438251 14.686559 6.977198 44 H 3.264804 3.956936 4.075656 10.947818 4.120872 45 H 2.523655 4.182058 2.755791 9.192159 3.748614 46 H 5.638686 6.963332 3.005646 9.656849 6.667037 47 H 6.640036 7.924739 3.473633 10.551798 7.746005 48 H 6.091837 6.952067 4.187233 11.338751 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976647 2.526549 1.506890 2.481697 17 C 7.237812 4.808614 4.825700 3.916773 4.665469 18 C 6.683504 4.390949 4.276057 3.673052 4.351093 19 C 10.353801 8.949668 8.925092 8.920530 9.277426 20 C 7.387545 5.362560 5.286356 4.937423 5.489180 21 C 8.365367 6.396196 6.523597 6.143403 6.775212 22 C 9.237243 7.470442 7.587992 7.340622 7.892485 23 C 9.237469 7.659393 7.622371 7.539136 7.942389 24 C 8.361425 6.822418 6.598019 6.600063 6.885357 25 C 7.393907 5.630940 5.346559 5.240359 5.574656 26 C 3.312230 2.515427 1.525467 2.537262 2.998429 27 C 3.733254 3.583269 2.536151 3.621078 3.663091 28 C 4.392395 4.718427 3.805988 4.763874 4.652946 29 C 4.696463 5.075806 4.348174 5.118549 5.093230 30 C 4.363306 4.385911 3.844229 4.417130 4.635802 31 C 3.673411 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594193 4.875565 5.920572 34 H 4.389714 2.661081 1.930697 2.485962 3.081545 35 H 4.913538 2.739266 2.163948 1.091797 2.153540 36 H 8.161017 5.769726 5.885196 4.952578 5.662053 37 H 8.606944 6.548184 6.812014 6.305736 7.047746 38 H 10.069850 8.328710 8.547207 8.269704 8.869801 39 H 8.610351 7.278920 6.939994 7.076447 7.228373 40 H 6.852191 5.148977 4.634719 4.618813 4.803921 41 H 4.024883 3.829148 2.732846 3.865114 3.816758 42 H 5.526594 6.122711 5.430972 6.168527 6.056249 43 H 5.006315 5.062278 4.689683 5.088593 5.346712 44 H 2.723274 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074396 4.221434 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292239 6.769296 27 C 4.877805 7.244396 6.563976 10.535789 7.381047 28 C 6.127381 8.531596 7.912612 11.871850 8.758437 29 C 6.575978 8.989104 8.555116 12.914869 9.551436 30 C 5.869775 8.217955 7.963215 12.726335 9.094280 31 C 4.530912 6.860408 6.611951 11.482054 7.765375 32 H 6.779003 7.973393 7.071306 8.866971 7.150491 33 H 5.740632 7.649345 7.230128 11.270908 8.083609 34 H 2.445983 4.195741 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742200 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021951 2.686500 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781188 6.924263 42 H 7.639223 10.054424 9.630716 13.933065 10.621333 43 H 6.510204 8.773476 8.659129 13.614193 9.865134 44 H 3.389478 5.162129 5.012134 9.861831 6.124752 45 H 2.567875 3.954233 3.546388 8.108537 4.479411 46 H 2.769444 4.792789 4.198927 8.597041 5.102467 47 H 2.685322 4.465125 4.391715 9.445812 5.586981 48 H 3.436884 5.699000 5.407385 10.257689 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073287 9.029015 7.928278 6.721080 27 C 8.705550 9.613109 9.370696 8.156631 7.073600 28 C 10.085667 10.994648 10.729912 9.494992 8.434887 29 C 10.841084 11.849027 11.710621 10.531146 9.390528 30 C 10.317576 11.424330 11.447895 10.363334 9.135164 31 C 8.963797 10.093223 10.176069 9.142631 7.883916 32 H 7.917720 8.355820 8.079549 7.322147 6.826767 33 H 9.088028 10.045288 10.103839 9.211458 8.163341 34 H 5.109456 5.999499 5.842555 4.729578 3.542751 35 H 6.797256 8.065739 8.394295 7.543095 6.170720 36 H 2.929114 4.246174 5.260308 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061005 8.686967 7.420026 6.437886 42 H 11.917868 12.915110 12.748393 11.548530 10.429313 43 H 11.041039 12.199882 12.307103 11.269295 10.008649 44 H 7.079158 8.231559 8.542504 7.773712 6.544859 45 H 5.410653 6.504526 6.799903 6.087550 4.905427 46 H 6.455624 7.444945 7.325040 6.171678 4.940278 47 H 6.781537 7.939873 8.095288 7.133388 5.819716 48 H 7.837385 8.942266 8.944801 7.837660 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621144 6.441422 7.202622 7.212409 33 H 3.159427 3.675130 4.079826 4.074785 3.605332 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308958 8.319969 9.601898 10.029278 9.214231 37 H 8.332921 9.145080 10.510845 11.152262 10.504630 38 H 10.048671 10.634187 12.017440 12.841756 12.370588 39 H 8.152609 8.197136 9.483158 10.611978 10.585473 40 H 5.907129 6.143105 7.482447 8.487871 8.324949 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319677 3.649368 4.728945 5.435012 5.218841 47 H 4.008405 4.724709 5.634924 5.958563 5.406880 48 H 2.672290 3.194736 3.928176 4.238167 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475126 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010022 4.969380 0.000000 35 H 2.826929 7.126645 4.785355 3.487392 0.000000 36 H 7.859421 8.783172 8.577344 5.236166 5.210872 37 H 9.129089 8.378738 9.263235 5.637355 6.806617 38 H 11.024126 9.108243 10.881008 7.021750 8.932117 39 H 9.440402 7.369297 9.486315 5.014759 8.081941 40 H 7.132134 6.466968 7.583447 2.759761 5.632370 41 H 3.363346 5.283852 4.234951 3.181684 4.520639 42 H 3.383818 7.982228 4.839166 6.933178 6.051493 43 H 2.132396 7.998786 4.107303 6.554534 4.561648 44 H 2.797582 5.158134 2.682906 3.643483 2.564175 45 H 4.097904 4.599051 3.786459 2.557944 3.027845 46 H 4.243011 7.410251 6.252577 2.657539 3.060027 47 H 4.430191 8.593117 6.840825 3.887159 2.515055 48 H 3.071199 7.888897 5.748347 3.758126 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744078 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818511 10.104421 7.357872 5.461440 42 H 11.090579 12.234542 13.913007 11.588429 9.506440 43 H 9.720781 11.144199 13.114229 11.544345 9.240907 44 H 6.057807 7.089667 9.035801 8.288357 6.108145 45 H 4.862720 5.513357 7.320664 6.657533 4.598256 46 H 5.800488 6.886163 8.469133 6.398738 4.061188 47 H 5.352219 6.962540 8.868294 7.552907 5.162288 48 H 6.692207 8.111072 9.929689 8.105310 5.719417 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490858 6.388985 6.052364 4.763451 4.409806 47 H 4.893709 6.871960 5.985337 4.911935 4.828100 48 H 3.557460 5.133460 4.547529 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713662851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000004 0.000009 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3569 3419. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000443 0.000000125 2 9 0.000000323 0.000000921 0.000000529 3 9 -0.000000163 0.000000525 0.000000044 4 8 -0.000000048 0.000000016 -0.000000075 5 7 0.000000570 -0.000000075 0.000000434 6 7 0.000000451 -0.000000495 0.000000229 7 7 0.000000761 -0.000000343 0.000000579 8 7 -0.000000137 0.000000040 -0.000000178 9 7 -0.000000526 -0.000001778 -0.000000956 10 6 0.000000670 -0.000000526 0.000000359 11 6 0.000000704 -0.000000075 0.000000614 12 6 0.000000437 0.000000213 0.000000363 13 6 0.000000019 0.000000207 0.000000169 14 6 -0.000000105 0.000000553 0.000000052 15 6 -0.000000414 0.000000706 -0.000000125 16 6 -0.000000027 0.000000257 0.000000079 17 6 -0.000000182 0.000000077 -0.000000074 18 6 -0.000000183 -0.000000118 -0.000000283 19 6 -0.000000390 -0.000001562 -0.000000756 20 6 -0.000000245 -0.000000510 -0.000000301 21 6 -0.000000213 -0.000000689 -0.000000315 22 6 -0.000000255 -0.000001033 -0.000000506 23 6 -0.000000333 -0.000001190 -0.000000680 24 6 -0.000000409 -0.000000993 -0.000000599 25 6 -0.000000343 -0.000000656 -0.000000540 26 6 0.000000047 0.000000536 0.000000223 27 6 0.000000006 0.000000396 0.000000056 28 6 -0.000000015 0.000000631 0.000000100 29 6 0.000000073 0.000000925 0.000000367 30 6 0.000000227 0.000001011 0.000000482 31 6 0.000000141 0.000000875 0.000000333 32 1 0.000000726 -0.000000866 0.000000355 33 1 0.000000704 0.000000244 0.000000660 34 1 -0.000000142 -0.000000091 -0.000000116 35 1 0.000000017 0.000000749 0.000000215 36 1 -0.000000109 0.000000030 -0.000000086 37 1 -0.000000063 -0.000000605 -0.000000228 38 1 -0.000000196 -0.000001190 -0.000000464 39 1 -0.000000529 -0.000001093 -0.000000771 40 1 -0.000000419 -0.000000499 -0.000000506 41 1 -0.000000141 0.000000179 -0.000000059 42 1 0.000000103 0.000001070 0.000000396 43 1 0.000000327 0.000001247 0.000000629 44 1 0.000000457 0.000000370 0.000000498 45 1 0.000000346 -0.000000018 0.000000316 46 1 -0.000000506 0.000000473 -0.000000293 47 1 -0.000000517 0.000000837 -0.000000192 48 1 -0.000000402 0.000000872 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000040 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 142 DE= 6.46D-11 DEPred=-3.20D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00292 0.00368 0.00422 0.00660 Eigenvalues --- 0.00866 0.01015 0.01184 0.01605 0.01661 Eigenvalues --- 0.01824 0.01967 0.02082 0.02120 0.02135 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02280 Eigenvalues --- 0.02295 0.02302 0.02335 0.02373 0.02469 Eigenvalues --- 0.02516 0.02780 0.03122 0.03313 0.04382 Eigenvalues --- 0.04747 0.05072 0.05189 0.05482 0.05542 Eigenvalues --- 0.05615 0.05978 0.06740 0.06794 0.07304 Eigenvalues --- 0.08163 0.08509 0.08662 0.09593 0.12602 Eigenvalues --- 0.15329 0.15708 0.15747 0.15820 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16028 0.16063 0.16224 0.17276 0.18045 Eigenvalues --- 0.19098 0.19450 0.21349 0.22029 0.22207 Eigenvalues --- 0.22769 0.22946 0.23219 0.23260 0.23726 Eigenvalues --- 0.24137 0.24223 0.24534 0.24815 0.24999 Eigenvalues --- 0.25065 0.25249 0.25789 0.26228 0.26925 Eigenvalues --- 0.28439 0.29241 0.29566 0.30247 0.31356 Eigenvalues --- 0.32574 0.33276 0.34184 0.34586 0.34669 Eigenvalues --- 0.34734 0.34948 0.35089 0.35173 0.35503 Eigenvalues --- 0.35544 0.35579 0.35601 0.35609 0.35701 Eigenvalues --- 0.35853 0.36011 0.36080 0.36396 0.36596 Eigenvalues --- 0.38740 0.40600 0.41502 0.42743 0.43320 Eigenvalues --- 0.43436 0.44026 0.45956 0.46113 0.46663 Eigenvalues --- 0.47263 0.47329 0.47540 0.47953 0.48428 Eigenvalues --- 0.48682 0.48715 0.50541 0.51977 0.52273 Eigenvalues --- 0.52886 0.53260 0.54339 0.55637 0.60076 Eigenvalues --- 0.64297 0.67099 1.31292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.95501996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44742833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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-0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.372069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926586 6.672194 2 9 0 -1.993574 10.817247 2.821832 3 9 0 2.363535 9.382177 -0.058467 4 8 0 1.085029 8.419789 4.465496 5 7 0 1.126397 11.195083 5.090715 6 7 0 2.138380 10.916528 5.943549 7 7 0 2.709318 12.614132 4.570787 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767689 4.254640 11.992277 10 6 0 3.059565 11.790693 5.592816 11 6 0 1.488261 12.206433 4.283107 12 6 0 -0.102286 10.427908 5.114147 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350361 8.337802 4.372577 15 6 0 -1.366105 7.115848 3.443472 16 6 0 -1.476985 7.878973 5.802320 17 6 0 -2.193310 7.229886 8.033598 18 6 0 -0.873915 7.013864 7.765439 19 6 0 2.984736 4.723070 11.280295 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114409 6.372616 10.060453 22 6 0 0.817945 5.811154 10.914695 23 6 0 2.013824 5.303025 10.398439 24 6 0 2.264759 5.363725 9.025171 25 6 0 1.323242 5.924358 8.178955 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176733 9.297961 1.963410 28 6 0 1.279851 9.738285 0.655708 29 6 0 0.315430 10.527905 0.056546 30 6 0 -0.796427 10.886764 0.807892 31 6 0 -0.896779 10.445718 2.113910 32 1 0 4.015569 11.841451 6.094855 33 1 0 0.838745 12.610029 3.519911 34 1 0 0.919197 7.979471 5.321641 35 1 0 -2.207798 8.972052 4.139021 36 1 0 -2.743527 7.004409 8.934285 37 1 0 -1.027637 6.783519 10.475235 38 1 0 0.628489 5.771627 11.980927 39 1 0 3.192432 4.969911 8.626570 40 1 0 1.512514 5.966299 7.113627 41 1 0 1.953115 8.681986 2.395790 42 1 0 0.435091 10.851227 -0.970228 43 1 0 -1.586104 11.502918 0.395111 44 1 0 -0.929097 11.081864 4.838015 45 1 0 -0.242570 10.104485 6.144840 46 1 0 -0.482467 6.499394 3.616566 47 1 0 -2.255739 6.510065 3.627331 48 1 0 -1.374960 7.425219 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479511 3.876185 5.597429 2.845148 0.000000 6 N 5.970055 5.179577 6.199122 3.086729 1.352415 7 N 7.663381 5.329619 5.656420 4.499102 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372238 9 N 9.342498 12.663215 13.171321 9.010969 10.137935 10 C 7.248513 5.844669 6.182427 4.066035 2.084225 11 C 6.630738 4.023474 5.252789 3.812419 1.343877 12 C 4.117065 2.997210 5.824926 2.421364 1.448712 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438540 3.848910 15 C 3.698394 3.805326 5.595536 2.958522 5.056297 16 C 1.734964 4.217063 7.166452 2.939982 4.275577 17 C 1.718592 6.330209 9.533032 4.989462 5.950109 18 C 2.540229 6.337081 8.792240 4.087017 5.351447 19 C 8.188028 11.552842 12.274391 7.982237 9.146107 20 C 3.985085 7.619670 9.494323 4.760997 6.050215 21 C 4.700176 8.699634 10.843901 6.077262 7.035202 22 C 6.072747 9.922702 11.642651 6.961930 7.937290 23 C 6.758696 10.191705 11.229811 6.765848 7.979712 24 C 6.291634 9.292777 9.933286 5.614439 7.126047 25 C 4.977399 7.977493 8.994100 4.480368 6.111997 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034966 6.918922 6.829394 4.790684 3.126245 33 H 6.814269 3.423948 5.054582 4.302662 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277195 6.219661 3.354741 4.118791 36 H 2.454006 7.243082 10.611571 6.052373 6.878306 37 H 4.423932 8.705088 11.367143 6.577059 7.286619 38 H 6.769690 10.780654 12.688320 7.981410 8.782756 39 H 7.115332 9.735552 9.776759 5.801495 7.451411 40 H 4.919007 7.365043 7.989455 3.635238 5.619737 41 H 6.570230 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357142 2.554438 4.505876 5.762696 5.431494 44 H 4.185142 2.295240 6.140512 3.358886 2.074061 45 H 3.535600 3.823143 6.767165 2.724136 2.043197 46 H 4.195030 4.643156 5.469555 2.620237 5.177939 47 H 3.434890 4.389690 6.570527 3.938311 5.960682 48 H 4.593033 3.474044 4.882170 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426932 0.000000 9 N 9.144535 11.228525 7.628648 0.000000 10 C 1.317482 1.358406 5.731767 9.911945 0.000000 11 C 2.200812 1.319075 5.662722 11.307436 2.087384 12 C 2.438696 3.602767 3.364971 10.019711 3.476148 13 C 3.302529 4.417279 2.968438 10.002865 4.296659 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936212 3.180530 10.374219 6.786782 16 C 4.724145 6.439219 1.300447 8.885830 5.993808 17 C 6.059965 8.063307 2.302774 7.749628 7.372318 18 C 5.255853 7.376202 1.381629 6.857402 6.558251 19 C 8.219252 10.361574 6.488547 1.157307 9.072173 20 C 5.629148 7.863274 2.467351 5.383864 6.848491 21 C 6.532311 8.778746 3.729627 4.825811 7.706455 22 C 7.247116 9.492258 4.874526 3.504984 8.312770 23 C 7.167495 9.375368 5.086740 2.591423 8.141095 24 C 6.351850 8.521008 4.254074 3.506079 7.329304 25 C 5.530212 7.726134 2.875812 4.827494 6.642049 26 C 4.028882 4.377165 4.428328 11.341603 4.662742 27 C 4.402957 4.488232 5.190650 11.520691 4.788669 28 C 5.485124 5.063765 6.536613 12.836569 5.635139 29 C 6.175028 5.519187 7.206667 13.918822 6.306758 30 C 5.915146 5.425259 6.682980 13.780664 6.211381 31 C 4.909174 4.872597 5.357297 12.556625 5.437315 32 H 2.098146 2.150840 6.352812 9.612530 1.081002 33 H 3.229708 2.145554 6.158302 12.254478 3.146472 34 H 3.240290 5.024779 1.926592 8.153873 4.379512 35 H 5.091813 6.134264 3.316792 10.937735 6.148444 36 H 6.934133 8.957825 3.345121 7.701200 8.231027 37 H 6.902290 9.100735 4.065606 5.629547 8.100310 38 H 8.074634 10.298539 5.830891 3.486539 9.107539 39 H 6.608470 8.666999 4.894244 3.488627 7.466216 40 H 5.124994 7.217483 2.531492 5.640639 6.215288 41 H 4.196914 4.556778 4.942401 10.723182 4.594482 42 H 7.120798 6.243621 8.279354 14.921384 7.130498 43 H 6.708263 6.092760 7.438250 14.686555 6.977190 44 H 3.264806 3.956933 4.075646 10.947797 4.120872 45 H 2.523659 4.182059 2.755780 9.192137 3.748616 46 H 5.638684 6.963336 3.005661 9.656877 6.667038 47 H 6.640035 7.924742 3.473644 10.551822 7.746006 48 H 6.091835 6.952070 4.187243 11.338774 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808629 4.825707 3.916773 4.665462 18 C 6.683508 4.390951 4.276058 3.673053 4.351098 19 C 10.353782 8.949651 8.925087 8.920533 9.277446 20 C 7.387541 5.362553 5.286355 4.937425 5.489191 21 C 8.365386 6.396207 6.523607 6.143407 6.775218 22 C 9.237254 7.470447 7.587998 7.340626 7.892495 23 C 9.237454 7.659379 7.622367 7.539139 7.942406 24 C 8.361386 6.822386 6.598005 6.600064 6.885381 25 C 7.393871 5.630909 5.346544 5.240360 5.574678 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583269 2.536151 3.621078 3.663090 28 C 4.392404 4.718428 3.805988 4.763873 4.652944 29 C 4.696468 5.075807 4.348174 5.118548 5.093226 30 C 4.363307 4.385911 3.844229 4.417130 4.635798 31 C 3.673412 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222111 6.635888 7.636988 33 H 1.080384 2.861605 3.594200 4.875567 5.920578 34 H 4.389715 2.661076 1.930695 2.485964 3.081553 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161038 5.769744 5.885203 4.952577 5.662044 37 H 8.606985 6.548214 6.812033 6.305741 7.047744 38 H 10.069875 8.328724 8.547219 8.269709 8.869807 39 H 8.610291 7.278874 6.939972 7.076447 7.228403 40 H 6.852132 5.148927 4.634691 4.618813 4.803951 41 H 4.024895 3.829148 2.732845 3.865114 3.816758 42 H 5.526598 6.122712 5.430973 6.168527 6.056246 43 H 5.006313 5.062279 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176824 2.736656 4.182305 46 H 6.074401 4.221434 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563978 10.535790 7.381049 28 C 6.127381 8.531599 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963217 12.726333 9.094280 31 C 4.530914 6.860413 6.611953 11.482050 7.765375 32 H 6.779009 7.973421 7.071316 8.866948 7.150491 33 H 5.740635 7.649357 7.230130 11.270890 8.083604 34 H 2.445985 4.195746 3.181162 7.097616 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773482 8.659131 13.614189 9.865133 44 H 3.389480 5.162143 5.012134 9.861812 6.124744 45 H 2.567879 3.954252 3.546389 8.108516 4.479402 46 H 2.769445 4.792784 4.198935 8.597067 5.102483 47 H 2.685320 4.465112 4.391718 9.445834 5.586991 48 H 3.436884 5.698994 5.407390 10.257710 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073295 9.029013 7.928267 6.721069 27 C 8.705561 9.613119 9.370697 8.156622 7.073590 28 C 10.085678 10.994659 10.729914 9.494984 8.434878 29 C 10.841094 11.849036 11.710622 10.531138 9.390519 30 C 10.317585 11.424337 11.447893 10.363324 9.135154 31 C 8.963805 10.093229 10.176066 9.142620 7.883905 32 H 7.917755 8.355844 8.079532 7.322092 6.826719 33 H 9.088042 10.045295 10.103825 9.211424 8.163310 34 H 5.109467 5.999508 5.842555 4.729566 3.542736 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260309 5.270961 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061016 8.686970 7.420018 6.437876 42 H 11.917878 12.915119 12.748394 11.548522 10.429305 43 H 11.041046 12.199888 12.307101 11.269284 10.008639 44 H 7.079166 8.231560 8.542487 7.773681 6.544829 45 H 5.410664 6.504529 6.799885 6.087513 4.905390 46 H 6.455634 7.444960 7.325065 6.171710 4.940308 47 H 6.781536 7.939878 8.095308 7.133419 5.819746 48 H 7.837392 8.942277 8.944820 7.837685 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621137 6.441412 7.202612 7.212400 33 H 3.159438 3.675150 4.079846 4.074800 3.605340 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308963 8.319972 9.601900 10.029281 9.214236 37 H 8.332940 9.145099 10.510864 11.152279 10.504647 38 H 10.048684 10.634203 12.017456 12.841769 12.370599 39 H 8.152590 8.197119 9.483143 10.611962 10.585455 40 H 5.907107 6.143083 7.482428 8.487853 8.324931 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649363 4.728939 5.435005 5.218835 47 H 4.008404 4.724709 5.634922 5.958561 5.406878 48 H 2.672289 3.194737 3.928176 4.238164 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010018 4.969384 0.000000 35 H 2.826930 7.126643 4.785352 3.487392 0.000000 36 H 7.859428 8.783207 8.577360 5.236171 5.210872 37 H 9.129106 8.378803 9.263268 5.637374 6.806619 38 H 11.024137 9.108289 10.881027 7.021764 8.932118 39 H 9.440384 7.369206 9.486264 5.014738 8.081937 40 H 7.132115 6.466885 7.583397 2.759728 5.632367 41 H 3.363346 5.283845 4.234972 3.181685 4.520640 42 H 3.383818 7.982216 4.839181 6.933179 6.051495 43 H 2.132395 7.998777 4.107306 6.554534 4.561649 44 H 2.797584 5.158134 2.682900 3.643478 2.564171 45 H 4.097905 4.599055 3.786456 2.557937 3.027843 46 H 4.243006 7.410252 6.252584 2.657550 3.060027 47 H 4.430190 8.593117 6.840829 3.887166 2.515056 48 H 3.071195 7.888896 5.748353 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818531 10.104438 7.357854 5.461417 42 H 11.090582 12.234560 13.913021 11.588414 9.506423 43 H 9.720787 11.144214 13.114238 11.544327 9.240890 44 H 6.057824 7.089692 9.035812 8.288313 6.108100 45 H 4.862742 5.513390 7.320677 6.657482 4.598201 46 H 5.800480 6.886166 8.469144 6.398777 4.061228 47 H 5.352202 6.962528 8.868293 7.552948 5.162332 48 H 6.692197 8.111072 9.929697 8.105339 5.719445 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490854 6.388978 6.052358 4.763449 4.409807 47 H 4.893709 6.871958 5.985335 4.911933 4.828100 48 H 3.557463 5.133456 4.547523 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711984744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 -0.000012 0.000013 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 728 42. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000560 0.000000034 2 9 0.000000332 0.000000896 0.000000497 3 9 -0.000000103 0.000000529 -0.000000015 4 8 -0.000000118 0.000000009 0.000000011 5 7 0.000000498 -0.000000009 0.000000265 6 7 0.000000563 -0.000000219 0.000000445 7 7 0.000000765 -0.000000186 0.000000532 8 7 -0.000000210 -0.000000146 0.000000033 9 7 -0.000000392 -0.000001882 -0.000000849 10 6 0.000000706 -0.000000903 0.000000496 11 6 0.000000652 -0.000000117 0.000000518 12 6 0.000000256 -0.000000104 0.000000329 13 6 0.000000156 0.000000611 0.000000005 14 6 -0.000000129 0.000000390 0.000000113 15 6 -0.000000309 0.000000720 -0.000000128 16 6 -0.000000258 0.000000398 -0.000000083 17 6 -0.000000044 0.000000093 -0.000000104 18 6 -0.000000052 -0.000000155 -0.000000241 19 6 -0.000000692 -0.000001362 -0.000001026 20 6 -0.000000236 -0.000000496 -0.000000355 21 6 -0.000000113 -0.000000650 -0.000000434 22 6 0.000000017 -0.000001090 -0.000000530 23 6 -0.000000391 -0.000001194 -0.000000518 24 6 -0.000000523 -0.000001026 -0.000000574 25 6 -0.000000401 -0.000000725 -0.000000444 26 6 0.000000053 0.000000479 0.000000222 27 6 -0.000000082 0.000000469 0.000000084 28 6 -0.000000072 0.000000588 0.000000340 29 6 0.000000123 0.000000940 0.000000248 30 6 0.000000208 0.000001034 0.000000414 31 6 0.000000238 0.000000752 0.000000612 32 1 0.000000712 -0.000000802 0.000000334 33 1 0.000000730 0.000000202 0.000000650 34 1 -0.000000075 -0.000000138 -0.000000136 35 1 -0.000000044 0.000000728 0.000000209 36 1 -0.000000091 0.000000035 -0.000000059 37 1 -0.000000075 -0.000000503 -0.000000199 38 1 -0.000000167 -0.000001115 -0.000000517 39 1 -0.000000580 -0.000001169 -0.000000777 40 1 -0.000000460 -0.000000552 -0.000000504 41 1 -0.000000152 0.000000220 -0.000000098 42 1 0.000000085 0.000001078 0.000000388 43 1 0.000000285 0.000001257 0.000000592 44 1 0.000000501 0.000000374 0.000000491 45 1 0.000000405 0.000000032 0.000000305 46 1 -0.000000560 0.000000477 -0.000000315 47 1 -0.000000542 0.000000814 -0.000000196 48 1 -0.000000397 0.000000857 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000098 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 143 DE= 4.09D-12 DEPred=-1.37D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00252 0.00306 0.00387 0.00625 Eigenvalues --- 0.00866 0.01005 0.01192 0.01587 0.01665 Eigenvalues --- 0.01823 0.01967 0.02076 0.02121 0.02135 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02248 0.02261 0.02265 0.02281 Eigenvalues --- 0.02294 0.02302 0.02334 0.02354 0.02467 Eigenvalues --- 0.02514 0.02782 0.03124 0.03312 0.04380 Eigenvalues --- 0.04752 0.05030 0.05187 0.05488 0.05542 Eigenvalues --- 0.05615 0.05972 0.06740 0.06770 0.07258 Eigenvalues --- 0.08420 0.08540 0.08797 0.09622 0.12638 Eigenvalues --- 0.15332 0.15747 0.15754 0.15846 0.15975 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16031 0.16094 0.16231 0.17268 0.18101 Eigenvalues --- 0.19133 0.19455 0.21313 0.22030 0.22239 Eigenvalues --- 0.22748 0.22894 0.23224 0.23252 0.23726 Eigenvalues --- 0.24137 0.24276 0.24535 0.24801 0.24999 Eigenvalues --- 0.25061 0.25244 0.25789 0.26233 0.26935 Eigenvalues --- 0.28540 0.29268 0.29562 0.30248 0.31587 Eigenvalues --- 0.32581 0.33272 0.34184 0.34587 0.34671 Eigenvalues --- 0.34734 0.34948 0.35109 0.35228 0.35505 Eigenvalues --- 0.35547 0.35578 0.35603 0.35609 0.35719 Eigenvalues --- 0.35855 0.36019 0.36109 0.36402 0.36597 Eigenvalues --- 0.38784 0.40573 0.41745 0.42746 0.43361 Eigenvalues --- 0.43482 0.44351 0.45991 0.46142 0.46730 Eigenvalues --- 0.47263 0.47326 0.47545 0.47953 0.48436 Eigenvalues --- 0.48702 0.48848 0.50732 0.52178 0.52309 Eigenvalues --- 0.52924 0.53611 0.55245 0.55636 0.60274 Eigenvalues --- 0.64457 0.67143 1.31984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.61251798D-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: 0.28149 0.71851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A73 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0.00001 -0.84483 D7 -2.94322 -0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D9 3.11736 0.00000 -0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 0.00000 0.00000 0.03497 D14 -1.56402 -0.00000 -0.00001 -0.00000 -0.00001 -1.56403 D15 2.57671 -0.00000 -0.00001 -0.00000 -0.00001 2.57670 D16 0.53668 -0.00000 -0.00001 -0.00000 -0.00001 0.53667 D17 1.54649 -0.00000 -0.00001 -0.00000 -0.00001 1.54648 D18 -0.59596 -0.00000 -0.00001 -0.00000 -0.00001 -0.59597 D19 -2.63599 0.00000 -0.00001 -0.00000 -0.00001 -2.63600 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 -0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 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=-4.659718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926604 6.672200 2 9 0 -1.993580 10.817238 2.821826 3 9 0 2.363543 9.382185 -0.058461 4 8 0 1.085031 8.419798 4.465501 5 7 0 1.126386 11.195091 5.090717 6 7 0 2.138364 10.916544 5.943560 7 7 0 2.709308 12.614139 4.570790 8 7 0 -0.491439 7.381725 6.489785 9 7 0 3.767685 4.254616 11.992267 10 6 0 3.059549 11.790708 5.592827 11 6 0 1.488254 12.206436 4.283104 12 6 0 -0.102294 10.427911 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350358 8.337798 4.372576 15 6 0 -1.366092 7.115841 3.443475 16 6 0 -1.476983 7.878975 5.802320 17 6 0 -2.193304 7.229904 8.033604 18 6 0 -0.873912 7.013869 7.765440 19 6 0 2.984733 4.723051 11.280287 20 6 0 0.121515 6.431386 8.682719 21 6 0 -0.114394 6.372639 10.060455 22 6 0 0.817958 5.811171 10.914695 23 6 0 2.013822 5.303012 10.398433 24 6 0 2.264744 5.363690 9.025162 25 6 0 1.323230 5.924329 8.178948 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176738 9.297966 1.963413 28 6 0 1.279856 9.738289 0.655711 29 6 0 0.315432 10.527903 0.056546 30 6 0 -0.796428 10.886758 0.807888 31 6 0 -0.896781 10.445713 2.113907 32 1 0 4.015550 11.841473 6.094873 33 1 0 0.838743 12.610024 3.519899 34 1 0 0.919198 7.979475 5.321644 35 1 0 -2.207797 8.972043 4.139015 36 1 0 -2.743519 7.004434 8.934294 37 1 0 -1.027611 6.783564 10.475241 38 1 0 0.628512 5.771661 11.980930 39 1 0 3.192407 4.969854 8.626557 40 1 0 1.512490 5.966253 7.113618 41 1 0 1.953121 8.681996 2.395796 42 1 0 0.435095 10.851224 -0.970229 43 1 0 -1.586107 11.502907 0.395105 44 1 0 -0.929107 11.081865 4.838009 45 1 0 -0.242580 10.104490 6.144838 46 1 0 -0.482452 6.499391 3.616575 47 1 0 -2.255724 6.510055 3.627332 48 1 0 -1.374943 7.425208 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479493 3.876187 5.597429 2.845146 0.000000 6 N 5.970034 5.179579 6.199130 3.086731 1.352415 7 N 7.663363 5.329623 5.656416 4.499095 2.188530 8 N 2.551466 5.245293 7.418375 2.767776 4.372243 9 N 9.342498 12.663220 13.171317 9.010970 10.137950 10 C 7.248493 5.844673 6.182431 4.066033 2.084225 11 C 6.630722 4.023477 5.252781 3.812412 1.343877 12 C 4.117049 2.997209 5.824925 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698405 3.805329 5.595538 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330204 9.533031 4.989458 5.950095 18 C 2.540229 6.337080 8.792238 4.087015 5.351444 19 C 8.188027 11.552846 12.274388 7.982238 9.146121 20 C 3.985085 7.619671 9.494321 4.760996 6.050218 21 C 4.700177 8.699629 10.843892 6.077252 7.035188 22 C 6.072748 9.922700 11.642642 6.961923 7.937282 23 C 6.758696 10.191709 11.229808 6.765848 7.979723 24 C 6.291633 9.292786 9.933291 5.614448 7.126076 25 C 4.977397 7.977502 8.994105 4.480379 6.112025 26 C 5.272500 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608277 1.357258 4.059555 3.682649 3.676434 32 H 8.034944 6.918926 6.829402 4.790684 3.126245 33 H 6.814256 3.423952 5.054565 4.302652 2.133599 34 H 4.124316 4.773495 5.744497 0.976916 3.230548 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243076 10.611570 6.052369 6.878289 37 H 4.423933 8.705077 11.367129 6.577043 7.286588 38 H 6.769691 10.780649 12.688307 7.981398 8.782739 39 H 7.115331 9.735566 9.776769 5.801511 7.451455 40 H 4.919004 7.365056 7.989468 3.635262 5.619782 41 H 6.570230 4.507461 2.584973 2.259647 3.776471 42 H 8.865946 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431495 44 H 4.185126 2.295239 6.140511 3.358886 2.074062 45 H 3.535581 3.823142 6.767165 2.724136 2.043196 46 H 4.195040 4.643159 5.469559 2.620237 5.177939 47 H 3.434908 4.389691 6.570528 3.938311 5.960682 48 H 4.593043 3.474048 4.882169 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426934 0.000000 9 N 9.144552 11.228539 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911961 0.000000 11 C 2.200812 1.319075 5.662725 11.307450 2.087384 12 C 2.438696 3.602768 3.364977 10.019723 3.476148 13 C 3.302531 4.417277 2.968440 10.002868 4.296660 14 C 4.614011 5.899769 2.476770 10.046214 5.732267 15 C 5.742559 6.936210 3.180522 10.374204 6.786781 16 C 4.724141 6.439215 1.300447 8.885829 5.993803 17 C 6.059946 8.063292 2.302774 7.749628 7.372299 18 C 5.255847 7.376197 1.381629 6.857402 6.558244 19 C 8.219267 10.361587 6.488546 1.157307 9.072187 20 C 5.629149 7.863274 2.467350 5.383863 6.848491 21 C 6.532291 8.778727 3.729625 4.825811 7.706432 22 C 7.247103 9.492245 4.874524 3.504984 8.312754 23 C 7.167507 9.375378 5.086739 2.591423 8.141106 24 C 6.351885 8.521038 4.254075 3.506078 7.329339 25 C 5.530246 7.726162 2.875813 4.827494 6.642081 26 C 4.028887 4.377164 4.428328 11.341604 4.662745 27 C 4.402964 4.488228 5.190650 11.520690 4.788673 28 C 5.485131 5.063762 6.536613 12.836567 5.635144 29 C 6.175035 5.519187 7.206667 13.918822 6.306763 30 C 5.915151 5.425261 6.682980 13.780666 6.211386 31 C 4.909178 4.872599 5.357297 12.556628 5.437319 32 H 2.098146 2.150840 6.352815 9.612548 1.081002 33 H 3.229708 2.145554 6.158305 12.254491 3.146472 34 H 3.240296 5.024777 1.926592 8.153874 4.379514 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934110 8.957806 3.345121 7.701199 8.231004 37 H 6.902250 9.100698 4.065603 5.629547 8.100268 38 H 8.074609 10.298514 5.830889 3.486540 9.107510 39 H 6.608525 8.667048 4.894245 3.488626 7.466273 40 H 5.125050 7.217530 2.531494 5.640639 6.215342 41 H 4.196921 4.556772 4.942401 10.723179 4.594484 42 H 7.120805 6.243621 8.279354 14.921383 7.130504 43 H 6.708268 6.092764 7.438250 14.686557 6.977196 44 H 3.264805 3.956935 4.075653 10.947812 4.120872 45 H 2.523656 4.182058 2.755788 9.192152 3.748614 46 H 5.638685 6.963333 3.005650 9.656857 6.667037 47 H 6.640035 7.924740 3.473636 10.551805 7.746006 48 H 6.091836 6.952068 4.187235 11.338758 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237817 4.808618 4.825702 3.916773 4.665467 18 C 6.683505 4.390950 4.276057 3.673052 4.351094 19 C 10.353795 8.949663 8.925090 8.920531 9.277432 20 C 7.387543 5.362558 5.286356 4.937423 5.489183 21 C 8.365372 6.396199 6.523600 6.143404 6.775214 22 C 9.237246 7.470444 7.587994 7.340623 7.892488 23 C 9.237463 7.659389 7.622370 7.539137 7.942394 24 C 8.361413 6.822409 6.598015 6.600063 6.885364 25 C 7.393896 5.630931 5.346555 5.240360 5.574662 26 C 3.312232 2.515427 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663091 28 C 4.392398 4.718428 3.805988 4.763874 4.652945 29 C 4.696464 5.075806 4.348174 5.118549 5.093229 30 C 4.363307 4.385911 3.844229 4.417130 4.635801 31 C 3.673412 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594195 4.875566 5.920574 34 H 4.389714 2.661079 1.930696 2.485962 3.081547 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161023 5.769731 5.885198 4.952578 5.662051 37 H 8.606955 6.548192 6.812020 6.305737 7.047745 38 H 10.069856 8.328713 8.547210 8.269705 8.869803 39 H 8.610333 7.278906 6.939988 7.076447 7.228382 40 H 6.852173 5.148962 4.634711 4.618813 4.803930 41 H 4.024886 3.829148 2.732846 3.865114 3.816758 42 H 5.526595 6.122712 5.430972 6.168527 6.056248 43 H 5.006315 5.062278 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182304 46 H 6.074397 4.221434 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381047 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217957 7.963215 12.726335 9.094280 31 C 4.530913 6.860409 6.611952 11.482053 7.765375 32 H 6.779005 7.973400 7.071308 8.866963 7.150490 33 H 5.740633 7.649349 7.230128 11.270902 8.083607 34 H 2.445983 4.195742 3.181160 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781188 6.924264 42 H 7.639223 10.054424 9.630717 13.933065 10.621333 43 H 6.510205 8.773478 8.659130 13.614192 9.865133 44 H 3.389479 5.162134 5.012134 9.861825 6.124750 45 H 2.567876 3.954239 3.546388 8.108530 4.479409 46 H 2.769445 4.792787 4.198929 8.597048 5.102472 47 H 2.685321 4.465121 4.391716 9.445819 5.586984 48 H 3.436884 5.698998 5.407386 10.257695 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029014 7.928275 6.721077 27 C 8.705553 9.613112 9.370696 8.156629 7.073597 28 C 10.085670 10.994651 10.729913 9.494990 8.434884 29 C 10.841087 11.849029 11.710621 10.531144 9.390526 30 C 10.317579 11.424332 11.447894 10.363332 9.135161 31 C 8.963799 10.093224 10.176068 9.142628 7.883913 32 H 7.917729 8.355826 8.079543 7.322130 6.826752 33 H 9.088032 10.045289 10.103834 9.211447 8.163331 34 H 5.109459 5.999501 5.842555 4.729574 3.542747 35 H 6.797256 8.065739 8.394295 7.543095 6.170719 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686968 7.420024 6.437883 42 H 11.917871 12.915113 12.748393 11.548528 10.429311 43 H 11.041041 12.199884 12.307102 11.269292 10.008646 44 H 7.079160 8.231559 8.542499 7.773703 6.544851 45 H 5.410656 6.504526 6.799898 6.087539 4.905416 46 H 6.455627 7.444949 7.325047 6.171687 4.940287 47 H 6.781537 7.939875 8.095294 7.133397 5.819725 48 H 7.837387 8.942269 8.944806 7.837667 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621143 6.441420 7.202620 7.212407 33 H 3.159430 3.675135 4.079831 4.074789 3.605334 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214232 37 H 8.332926 9.145085 10.510850 11.152266 10.504635 38 H 10.048675 10.634191 12.017444 12.841760 12.370591 39 H 8.152603 8.197132 9.483154 10.611973 10.585468 40 H 5.907123 6.143098 7.482442 8.487866 8.324944 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037022 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319675 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724709 5.634923 5.958563 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010021 4.969381 0.000000 35 H 2.826929 7.126644 4.785355 3.487392 0.000000 36 H 7.859423 8.783181 8.577349 5.236167 5.210872 37 H 9.129094 8.378755 9.263244 5.637360 6.806617 38 H 11.024129 9.108255 10.881013 7.021754 8.932118 39 H 9.440397 7.369269 9.486300 5.014753 8.081940 40 H 7.132129 6.466943 7.583432 2.759752 5.632369 41 H 3.363346 5.283851 4.234956 3.181684 4.520639 42 H 3.383818 7.982225 4.839170 6.933178 6.051493 43 H 2.132395 7.998784 4.107304 6.554534 4.561648 44 H 2.797582 5.158134 2.682905 3.643481 2.564174 45 H 4.097905 4.599052 3.786458 2.557942 3.027844 46 H 4.243010 7.410251 6.252579 2.657542 3.060027 47 H 4.430191 8.593117 6.840826 3.887161 2.515055 48 H 3.071198 7.888897 5.748349 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104426 7.357867 5.461434 42 H 11.090580 12.234547 13.913011 11.588424 9.506435 43 H 9.720783 11.144203 13.114231 11.544340 9.240902 44 H 6.057812 7.089674 9.035804 8.288344 6.108132 45 H 4.862726 5.513366 7.320667 6.657518 4.598240 46 H 5.800485 6.886163 8.469136 6.398749 4.061200 47 H 5.352214 6.962537 8.868294 7.552920 5.162301 48 H 6.692204 8.111072 9.929691 8.105318 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490857 6.388984 6.052363 4.763451 4.409806 47 H 4.893709 6.871960 5.985337 4.911934 4.828100 48 H 3.557460 5.133459 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713424840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000008 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000448 0.000000107 2 9 0.000000333 0.000000915 0.000000522 3 9 -0.000000167 0.000000526 0.000000044 4 8 -0.000000062 0.000000010 -0.000000060 5 7 0.000000540 -0.000000094 0.000000403 6 7 0.000000451 -0.000000464 0.000000270 7 7 0.000000772 -0.000000326 0.000000573 8 7 -0.000000201 0.000000036 -0.000000160 9 7 -0.000000515 -0.000001785 -0.000000948 10 6 0.000000699 -0.000000564 0.000000361 11 6 0.000000694 -0.000000058 0.000000616 12 6 0.000000407 0.000000169 0.000000366 13 6 0.000000047 0.000000286 0.000000167 14 6 -0.000000115 0.000000521 0.000000063 15 6 -0.000000393 0.000000698 -0.000000125 16 6 -0.000000027 0.000000280 0.000000048 17 6 -0.000000182 0.000000071 -0.000000058 18 6 -0.000000165 -0.000000108 -0.000000312 19 6 -0.000000405 -0.000001551 -0.000000771 20 6 -0.000000240 -0.000000519 -0.000000287 21 6 -0.000000191 -0.000000705 -0.000000296 22 6 -0.000000234 -0.000001043 -0.000000512 23 6 -0.000000362 -0.000001178 -0.000000661 24 6 -0.000000427 -0.000000982 -0.000000616 25 6 -0.000000318 -0.000000671 -0.000000528 26 6 0.000000037 0.000000526 0.000000240 27 6 0.000000017 0.000000396 0.000000046 28 6 -0.000000020 0.000000634 0.000000111 29 6 0.000000071 0.000000928 0.000000364 30 6 0.000000248 0.000001009 0.000000460 31 6 0.000000126 0.000000878 0.000000361 32 1 0.000000720 -0.000000859 0.000000349 33 1 0.000000706 0.000000239 0.000000659 34 1 -0.000000122 -0.000000104 -0.000000121 35 1 0.000000005 0.000000748 0.000000216 36 1 -0.000000100 0.000000026 -0.000000084 37 1 -0.000000070 -0.000000597 -0.000000225 38 1 -0.000000194 -0.000001186 -0.000000482 39 1 -0.000000534 -0.000001094 -0.000000770 40 1 -0.000000425 -0.000000497 -0.000000507 41 1 -0.000000143 0.000000180 -0.000000059 42 1 0.000000100 0.000001069 0.000000400 43 1 0.000000322 0.000001249 0.000000626 44 1 0.000000471 0.000000365 0.000000497 45 1 0.000000357 -0.000000005 0.000000306 46 1 -0.000000519 0.000000476 -0.000000299 47 1 -0.000000519 0.000000836 -0.000000193 48 1 -0.000000401 0.000000871 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 144 DE= -6.82D-12 DEPred=-4.66D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00292 0.00370 0.00427 0.00671 Eigenvalues --- 0.00866 0.01016 0.01187 0.01610 0.01662 Eigenvalues --- 0.01824 0.01967 0.02084 0.02121 0.02136 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02377 0.02470 Eigenvalues --- 0.02516 0.02781 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05077 0.05189 0.05484 0.05543 Eigenvalues --- 0.05615 0.05979 0.06741 0.06796 0.07310 Eigenvalues --- 0.08247 0.08513 0.08678 0.09599 0.12610 Eigenvalues --- 0.15330 0.15720 0.15748 0.15825 0.15974 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16029 0.16069 0.16226 0.17277 0.18058 Eigenvalues --- 0.19109 0.19452 0.21351 0.22030 0.22217 Eigenvalues --- 0.22770 0.22953 0.23224 0.23260 0.23726 Eigenvalues --- 0.24137 0.24236 0.24546 0.24821 0.24999 Eigenvalues --- 0.25068 0.25249 0.25789 0.26229 0.26929 Eigenvalues --- 0.28460 0.29250 0.29566 0.30250 0.31408 Eigenvalues --- 0.32574 0.33276 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34948 0.35096 0.35181 0.35503 Eigenvalues --- 0.35544 0.35579 0.35601 0.35609 0.35705 Eigenvalues --- 0.35853 0.36012 0.36085 0.36397 0.36597 Eigenvalues --- 0.38749 0.40599 0.41585 0.42742 0.43349 Eigenvalues --- 0.43455 0.44113 0.45969 0.46119 0.46682 Eigenvalues --- 0.47264 0.47325 0.47544 0.47949 0.48428 Eigenvalues --- 0.48701 0.48733 0.50593 0.52033 0.52279 Eigenvalues --- 0.52898 0.53338 0.54442 0.55637 0.60107 Eigenvalues --- 0.64317 0.67107 1.31463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.06899715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44928541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.955315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926583 6.672194 2 9 0 -1.993574 10.817248 2.821833 3 9 0 2.363533 9.382175 -0.058467 4 8 0 1.085028 8.419788 4.465495 5 7 0 1.126398 11.195082 5.090715 6 7 0 2.138382 10.916526 5.943548 7 7 0 2.709320 12.614130 4.570787 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767690 4.254644 11.992278 10 6 0 3.059567 11.790690 5.592815 11 6 0 1.488263 12.206432 4.283108 12 6 0 -0.102285 10.427907 5.114148 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366107 7.115849 3.443471 16 6 0 -1.476986 7.878973 5.802320 17 6 0 -2.193311 7.229883 8.033597 18 6 0 -0.873915 7.013863 7.765438 19 6 0 2.984736 4.723073 11.280296 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114411 6.372613 10.060452 22 6 0 0.817943 5.811151 10.914694 23 6 0 2.013825 5.303027 10.398440 24 6 0 2.264762 5.363731 9.025172 25 6 0 1.323245 5.924363 8.178956 26 6 0 0.067495 9.650291 2.727966 27 6 0 1.176732 9.297960 1.963409 28 6 0 1.279850 9.738284 0.655708 29 6 0 0.315429 10.527905 0.056546 30 6 0 -0.796427 10.886765 0.807892 31 6 0 -0.896779 10.445719 2.113910 32 1 0 4.015572 11.841447 6.094854 33 1 0 0.838747 12.610029 3.519912 34 1 0 0.919197 7.979470 5.321641 35 1 0 -2.207798 8.972054 4.139022 36 1 0 -2.743529 7.004404 8.934283 37 1 0 -1.027641 6.783511 10.475234 38 1 0 0.628485 5.771620 11.980926 39 1 0 3.192437 4.969922 8.626572 40 1 0 1.512518 5.966307 7.113629 41 1 0 1.953113 8.681985 2.395789 42 1 0 0.435090 10.851227 -0.970228 43 1 0 -1.586104 11.502920 0.395112 44 1 0 -0.929096 11.081865 4.838015 45 1 0 -0.242569 10.104484 6.144840 46 1 0 -0.482470 6.499394 3.616565 47 1 0 -2.255742 6.510067 3.627331 48 1 0 -1.374962 7.425220 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479514 3.876185 5.597430 2.845148 0.000000 6 N 5.970058 5.179577 6.199122 3.086728 1.352415 7 N 7.663384 5.329619 5.656421 4.499102 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372237 9 N 9.342498 12.663214 13.171321 9.010969 10.137932 10 C 7.248516 5.844669 6.182426 4.066034 2.084225 11 C 6.630740 4.023474 5.252790 3.812419 1.343877 12 C 4.117068 2.997210 5.824926 2.421364 1.448712 13 C 4.044892 2.870169 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875193 2.438540 3.848910 15 C 3.698392 3.805326 5.595536 2.958522 5.056297 16 C 1.734964 4.217063 7.166452 2.939982 4.275578 17 C 1.718592 6.330210 9.533032 4.989462 5.950111 18 C 2.540229 6.337082 8.792240 4.087017 5.351447 19 C 8.188027 11.552841 12.274391 7.982237 9.146104 20 C 3.985085 7.619670 9.494323 4.760997 6.050214 21 C 4.700176 8.699635 10.843902 6.077263 7.035205 22 C 6.072747 9.922703 11.642652 6.961932 7.937291 23 C 6.758696 10.191705 11.229811 6.765848 7.979710 24 C 6.291634 9.292776 9.933285 5.614437 7.126042 25 C 4.977399 7.977492 8.994098 4.480366 6.111992 26 C 5.272505 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834296 3.614143 2.349607 4.947249 5.142534 30 C 6.921649 2.343918 3.605512 4.796239 4.704773 31 C 5.608284 1.357258 4.059555 3.682649 3.676433 32 H 8.034969 6.918922 6.829393 4.790684 3.126245 33 H 6.814272 3.423948 5.054583 4.302662 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243083 10.611571 6.052374 6.878309 37 H 4.423931 8.705091 11.367145 6.577061 7.286624 38 H 6.769689 10.780656 12.688321 7.981411 8.782759 39 H 7.115332 9.735550 9.776756 5.801492 7.451404 40 H 4.919008 7.365040 7.989452 3.635234 5.619729 41 H 6.570231 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431494 44 H 4.185145 2.295240 6.140512 3.358886 2.074061 45 H 3.535604 3.823143 6.767165 2.724136 2.043197 46 H 4.195028 4.643156 5.469554 2.620237 5.177940 47 H 3.434887 4.389689 6.570526 3.938311 5.960682 48 H 4.593031 3.474043 4.882169 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426931 0.000000 9 N 9.144531 11.228521 7.628648 0.000000 10 C 1.317482 1.358406 5.731766 9.911940 0.000000 11 C 2.200812 1.319075 5.662721 11.307433 2.087384 12 C 2.438696 3.602767 3.364970 10.019708 3.476148 13 C 3.302528 4.417279 2.968437 10.002864 4.296659 14 C 4.614011 5.899770 2.476771 10.046217 5.732267 15 C 5.742558 6.936212 3.180531 10.374221 6.786782 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059967 8.063309 2.302774 7.749628 7.372320 18 C 5.255853 7.376202 1.381629 6.857402 6.558251 19 C 8.219249 10.361570 6.488547 1.157307 9.072169 20 C 5.629147 7.863273 2.467351 5.383864 6.848490 21 C 6.532314 8.778748 3.729627 4.825811 7.706458 22 C 7.247117 9.492259 4.874526 3.504984 8.312772 23 C 7.167492 9.375365 5.086740 2.591423 8.141092 24 C 6.351843 8.521001 4.254074 3.506078 7.329297 25 C 5.530206 7.726129 2.875811 4.827494 6.642043 26 C 4.028882 4.377165 4.428327 11.341602 4.662742 27 C 4.402957 4.488232 5.190649 11.520691 4.788669 28 C 5.485124 5.063765 6.536613 12.836568 5.635139 29 C 6.175028 5.519187 7.206667 13.918822 6.306757 30 C 5.915145 5.425259 6.682980 13.780663 6.211381 31 C 4.909173 4.872597 5.357296 12.556625 5.437315 32 H 2.098146 2.150840 6.352811 9.612525 1.081002 33 H 3.229708 2.145554 6.158301 12.254475 3.146472 34 H 3.240289 5.024778 1.926592 8.153873 4.379511 35 H 5.091813 6.134264 3.316792 10.937735 6.148443 36 H 6.934136 8.957828 3.345121 7.701200 8.231031 37 H 6.902296 9.100741 4.065607 5.629546 8.100317 38 H 8.074638 10.298542 5.830891 3.486539 9.107543 39 H 6.608460 8.666990 4.894244 3.488627 7.466205 40 H 5.124984 7.217474 2.531492 5.640639 6.215278 41 H 4.196914 4.556778 4.942401 10.723182 4.594481 42 H 7.120798 6.243621 8.279354 14.921384 7.130498 43 H 6.708263 6.092760 7.438250 14.686554 6.977190 44 H 3.264806 3.956933 4.075646 10.947795 4.120872 45 H 2.523659 4.182059 2.755779 9.192134 3.748616 46 H 5.638684 6.963336 3.005662 9.656880 6.667038 47 H 6.640035 7.924742 3.473645 10.551824 7.746006 48 H 6.091835 6.952070 4.187244 11.338776 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237831 4.808631 4.825707 3.916773 4.665461 18 C 6.683509 4.390951 4.276058 3.673053 4.351098 19 C 10.353779 8.949649 8.925087 8.920533 9.277448 20 C 7.387540 5.362553 5.286355 4.937425 5.489192 21 C 8.365389 6.396209 6.523608 6.143408 6.775218 22 C 9.237256 7.470448 7.587999 7.340627 7.892495 23 C 9.237451 7.659377 7.622367 7.539139 7.942408 24 C 8.361381 6.822382 6.598003 6.600064 6.885383 25 C 7.393866 5.630905 5.346542 5.240360 5.574681 26 C 3.312236 2.515428 1.525467 2.537261 2.998427 27 C 3.733264 3.583269 2.536151 3.621078 3.663090 28 C 4.392405 4.718428 3.805988 4.763873 4.652943 29 C 4.696469 5.075807 4.348174 5.118548 5.093226 30 C 4.363307 4.385912 3.844229 4.417130 4.635798 31 C 3.673412 3.103702 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222110 6.635888 7.636988 33 H 1.080384 2.861605 3.594201 4.875568 5.920578 34 H 4.389715 2.661075 1.930695 2.485964 3.081554 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161041 5.769747 5.885204 4.952577 5.662043 37 H 8.606990 6.548218 6.812036 6.305742 7.047744 38 H 10.069878 8.328726 8.547220 8.269709 8.869808 39 H 8.610283 7.278868 6.939969 7.076447 7.228406 40 H 6.852124 5.148921 4.634688 4.618813 4.803955 41 H 4.024896 3.829149 2.732845 3.865113 3.816758 42 H 5.526599 6.122712 5.430973 6.168527 6.056245 43 H 5.006313 5.062279 4.689683 5.088593 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176824 2.736656 4.182305 46 H 6.074401 4.221434 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563978 10.535789 7.381049 28 C 6.127381 8.531599 7.912613 11.871852 8.758439 29 C 6.575979 8.989108 8.555118 12.914869 9.551437 30 C 5.869777 8.217961 7.963217 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482050 7.765375 32 H 6.779010 7.973423 7.071316 8.866943 7.150490 33 H 5.740635 7.649359 7.230130 11.270888 8.083603 34 H 2.445985 4.195747 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820589 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781190 6.924265 42 H 7.639223 10.054427 9.630718 13.933065 10.621334 43 H 6.510206 8.773482 8.659131 13.614189 9.865133 44 H 3.389481 5.162145 5.012134 9.861810 6.124744 45 H 2.567879 3.954254 3.546389 8.108514 4.479402 46 H 2.769445 4.792783 4.198936 8.597070 5.102485 47 H 2.685319 4.465111 4.391718 9.445837 5.586993 48 H 3.436884 5.698993 5.407390 10.257712 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029013 7.928265 6.721067 27 C 8.705563 9.613120 9.370697 8.156621 7.073588 28 C 10.085680 10.994660 10.729914 9.494983 8.434877 29 C 10.841095 11.849036 11.710621 10.531136 9.390518 30 C 10.317586 11.424338 11.447892 10.363323 9.135153 31 C 8.963806 10.093230 10.176066 9.142619 7.883904 32 H 7.917758 8.355846 8.079529 7.322084 6.826711 33 H 9.088044 10.045297 10.103823 9.211419 8.163305 34 H 5.109468 5.999509 5.842554 4.729564 3.542734 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061018 8.686970 7.420016 6.437874 42 H 11.917880 12.915120 12.748393 11.548521 10.429304 43 H 11.041048 12.199888 12.307100 11.269283 10.008637 44 H 7.079168 8.231561 8.542486 7.773677 6.544826 45 H 5.410666 6.504529 6.799883 6.087509 4.905386 46 H 6.455635 7.444961 7.325067 6.171713 4.940312 47 H 6.781536 7.939879 8.095310 7.133423 5.819749 48 H 7.837392 8.942278 8.944821 7.837687 6.554642 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621136 6.441411 7.202612 7.212400 33 H 3.159439 3.675151 4.079848 4.074801 3.605341 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308964 8.319972 9.601901 10.029282 9.214237 37 H 8.332942 9.145102 10.510866 11.152281 10.504649 38 H 10.048685 10.634204 12.017457 12.841771 12.370601 39 H 8.152587 8.197117 9.483140 10.611960 10.585453 40 H 5.907103 6.143080 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319672 3.649363 4.728938 5.435004 5.218834 47 H 4.008404 4.724708 5.634922 5.958561 5.406877 48 H 2.672289 3.194737 3.928175 4.238163 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010017 4.969384 0.000000 35 H 2.826930 7.126642 4.785352 3.487392 0.000000 36 H 7.859429 8.783211 8.577363 5.236172 5.210872 37 H 9.129109 8.378810 9.263273 5.637377 6.806620 38 H 11.024138 9.108293 10.881030 7.021766 8.932118 39 H 9.440381 7.369193 9.486257 5.014735 8.081937 40 H 7.132112 6.466874 7.583391 2.759724 5.632366 41 H 3.363346 5.283845 4.234973 3.181685 4.520640 42 H 3.383818 7.982216 4.839182 6.933179 6.051495 43 H 2.132395 7.998777 4.107307 6.554534 4.561650 44 H 2.797584 5.158134 2.682900 3.643478 2.564171 45 H 4.097905 4.599055 3.786456 2.557937 3.027843 46 H 4.243006 7.410251 6.252585 2.657551 3.060027 47 H 4.430189 8.593117 6.840829 3.887167 2.515056 48 H 3.071195 7.888896 5.748354 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104440 7.357852 5.461413 42 H 11.090582 12.234562 13.913023 11.588411 9.506421 43 H 9.720788 11.144216 13.114240 11.544325 9.240887 44 H 6.057827 7.089696 9.035814 8.288307 6.108095 45 H 4.862745 5.513394 7.320679 6.657476 4.598194 46 H 5.800479 6.886165 8.469145 6.398781 4.061233 47 H 5.352200 6.962526 8.868293 7.552953 5.162337 48 H 6.692196 8.111072 9.929698 8.105342 5.719448 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388977 6.052357 4.763449 4.409808 47 H 4.893709 6.871958 5.985335 4.911933 4.828100 48 H 3.557463 5.133456 4.547523 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712027248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000010 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 384. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000543 0.000000027 2 9 0.000000337 0.000000897 0.000000493 3 9 -0.000000085 0.000000526 -0.000000031 4 8 -0.000000119 0.000000017 0.000000014 5 7 0.000000495 0.000000020 0.000000270 6 7 0.000000621 -0.000000235 0.000000470 7 7 0.000000729 -0.000000202 0.000000561 8 7 -0.000000156 -0.000000140 -0.000000005 9 7 -0.000000573 -0.000001771 -0.000001014 10 6 0.000000682 -0.000000902 0.000000474 11 6 0.000000693 -0.000000085 0.000000478 12 6 0.000000229 -0.000000132 0.000000320 13 6 0.000000134 0.000000584 -0.000000040 14 6 -0.000000123 0.000000393 0.000000146 15 6 -0.000000312 0.000000739 -0.000000118 16 6 -0.000000363 0.000000452 -0.000000171 17 6 -0.000000041 0.000000097 -0.000000131 18 6 -0.000000067 -0.000000215 -0.000000065 19 6 -0.000000112 -0.000001712 -0.000000499 20 6 -0.000000222 -0.000000501 -0.000000325 21 6 -0.000000148 -0.000000617 -0.000000576 22 6 -0.000000298 -0.000000951 -0.000000436 23 6 -0.000000547 -0.000001099 -0.000000676 24 6 -0.000000470 -0.000001004 -0.000000906 25 6 -0.000000517 -0.000000667 -0.000000445 26 6 0.000000069 0.000000493 0.000000189 27 6 -0.000000124 0.000000483 0.000000110 28 6 -0.000000069 0.000000570 0.000000381 29 6 0.000000130 0.000000945 0.000000226 30 6 0.000000177 0.000001043 0.000000442 31 6 0.000000279 0.000000720 0.000000644 32 1 0.000000706 -0.000000805 0.000000333 33 1 0.000000727 0.000000198 0.000000656 34 1 -0.000000070 -0.000000136 -0.000000137 35 1 -0.000000028 0.000000714 0.000000216 36 1 -0.000000082 0.000000037 -0.000000071 37 1 -0.000000042 -0.000000525 -0.000000196 38 1 -0.000000140 -0.000001139 -0.000000451 39 1 -0.000000520 -0.000001196 -0.000000758 40 1 -0.000000442 -0.000000558 -0.000000492 41 1 -0.000000155 0.000000225 -0.000000107 42 1 0.000000086 0.000001083 0.000000376 43 1 0.000000282 0.000001263 0.000000586 44 1 0.000000498 0.000000380 0.000000491 45 1 0.000000405 0.000000033 0.000000321 46 1 -0.000000558 0.000000474 -0.000000318 47 1 -0.000000540 0.000000812 -0.000000197 48 1 -0.000000397 0.000000853 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000097 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -3.18D-11 DEPred=-9.96D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00292 0.00370 0.00427 0.00671 Eigenvalues --- 0.00866 0.01016 0.01187 0.01610 0.01662 Eigenvalues --- 0.01824 0.01967 0.02084 0.02121 0.02136 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02377 0.02470 Eigenvalues --- 0.02516 0.02781 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05077 0.05189 0.05484 0.05543 Eigenvalues --- 0.05615 0.05979 0.06741 0.06796 0.07310 Eigenvalues --- 0.08247 0.08513 0.08678 0.09599 0.12610 Eigenvalues --- 0.15330 0.15720 0.15748 0.15825 0.15974 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16029 0.16069 0.16226 0.17277 0.18058 Eigenvalues --- 0.19109 0.19452 0.21351 0.22030 0.22217 Eigenvalues --- 0.22770 0.22953 0.23224 0.23260 0.23726 Eigenvalues --- 0.24137 0.24236 0.24546 0.24821 0.24999 Eigenvalues --- 0.25068 0.25249 0.25789 0.26229 0.26929 Eigenvalues --- 0.28460 0.29250 0.29566 0.30250 0.31408 Eigenvalues --- 0.32574 0.33276 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34948 0.35096 0.35181 0.35503 Eigenvalues --- 0.35544 0.35579 0.35601 0.35609 0.35705 Eigenvalues --- 0.35853 0.36012 0.36085 0.36397 0.36597 Eigenvalues --- 0.38749 0.40599 0.41585 0.42742 0.43349 Eigenvalues --- 0.43455 0.44113 0.45969 0.46119 0.46682 Eigenvalues --- 0.47264 0.47325 0.47544 0.47949 0.48428 Eigenvalues --- 0.48701 0.48733 0.50593 0.52033 0.52279 Eigenvalues --- 0.52898 0.53338 0.54442 0.55637 0.60107 Eigenvalues --- 0.64317 0.67107 1.31463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.22205822D-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= 2.44928539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 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2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14102 D30 0.92207 0.00000 0.00000 -0.00001 -0.00001 0.92206 D31 3.03773 0.00000 0.00000 -0.00001 -0.00001 3.03772 D32 -1.12699 0.00000 0.00000 -0.00001 -0.00001 -1.12700 D33 3.04867 -0.00000 0.00000 -0.00000 -0.00000 3.04866 D34 -1.11886 -0.00000 0.00000 -0.00001 -0.00001 -1.11886 D35 0.99961 -0.00000 0.00000 -0.00001 -0.00001 0.99961 D36 -1.14409 -0.00000 0.00000 -0.00000 -0.00000 -1.14410 D37 0.97157 -0.00000 0.00000 -0.00000 -0.00000 0.97156 D38 3.09004 -0.00000 0.00000 -0.00000 -0.00000 3.09003 D39 -1.05287 -0.00000 0.00000 0.00001 0.00001 -1.05287 D40 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 D41 -3.14085 -0.00000 0.00000 0.00001 0.00001 -3.14084 D42 3.12001 -0.00000 0.00000 0.00001 0.00001 3.12002 D43 -1.03331 -0.00000 0.00000 0.00001 0.00001 -1.03330 D44 1.03204 -0.00000 0.00000 0.00001 0.00001 1.03205 D45 1.00999 0.00000 0.00000 0.00001 0.00001 1.01000 D46 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D47 -1.07799 -0.00000 0.00000 0.00001 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0.01459 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-7.544564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977349 7.926642 6.672212 2 9 0 -1.993590 10.817219 2.821814 3 9 0 2.363560 9.382202 -0.058449 4 8 0 1.085037 8.419816 4.465511 5 7 0 1.126364 11.195107 5.090720 6 7 0 2.138330 10.916578 5.943582 7 7 0 2.709288 12.614153 4.570795 8 7 0 -0.491438 7.381717 6.489782 9 7 0 3.767677 4.254569 11.992246 10 6 0 3.059518 11.790739 5.592849 11 6 0 1.488241 12.206440 4.283096 12 6 0 -0.102311 10.427919 5.114142 13 6 0 -0.055354 9.191515 4.177613 14 6 0 -1.350351 8.337790 4.372574 15 6 0 -1.366064 7.115826 3.443481 16 6 0 -1.476979 7.878978 5.802320 17 6 0 -2.193292 7.229940 8.033616 18 6 0 -0.873906 7.013879 7.765442 19 6 0 2.984727 4.723014 11.280271 20 6 0 0.121518 6.431385 8.682717 21 6 0 -0.114366 6.372684 10.060459 22 6 0 0.817984 5.811204 10.914695 23 6 0 2.013819 5.302987 10.398422 24 6 0 2.264715 5.363619 9.025143 25 6 0 1.323203 5.924271 8.178935 26 6 0 0.067498 9.650294 2.727966 27 6 0 1.176746 9.297977 1.963419 28 6 0 1.279866 9.738297 0.655717 29 6 0 0.315438 10.527900 0.056545 30 6 0 -0.796429 10.886746 0.807881 31 6 0 -0.896784 10.445704 2.113901 32 1 0 4.015511 11.841516 6.094908 33 1 0 0.838740 12.610014 3.519875 34 1 0 0.919200 7.979483 5.321648 35 1 0 -2.207796 8.972024 4.139001 36 1 0 -2.743503 7.004486 8.934313 37 1 0 -1.027558 6.783654 10.475252 38 1 0 0.628559 5.771730 11.980935 39 1 0 3.192354 4.969738 8.626530 40 1 0 1.512443 5.966161 7.113599 41 1 0 1.953133 8.682015 2.395807 42 1 0 0.435102 10.851220 -0.970230 43 1 0 -1.586112 11.502887 0.395093 44 1 0 -0.929127 11.081865 4.837997 45 1 0 -0.242601 10.104501 6.144835 46 1 0 -0.482421 6.499385 3.616594 47 1 0 -2.255693 6.510033 3.627334 48 1 0 -1.374907 7.425186 2.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914141 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649273 4.234055 4.798648 0.000000 5 N 5.479456 3.876190 5.597430 2.845142 0.000000 6 N 5.969991 5.179582 6.199147 3.086736 1.352416 7 N 7.663326 5.329631 5.656406 4.499082 2.188530 8 N 2.551466 5.245295 7.418374 2.767778 4.372253 9 N 9.342498 12.663230 13.171310 9.010970 10.137981 10 C 7.248450 5.844679 6.182441 4.066028 2.084225 11 C 6.630689 4.023484 5.252763 3.812397 1.343877 12 C 4.117015 2.997208 5.824924 2.421362 1.448713 13 C 4.044871 2.870167 4.881776 1.406733 2.498920 14 C 2.846841 2.994358 5.875194 2.438541 3.848911 15 C 3.698428 3.805334 5.595540 2.958518 5.056295 16 C 1.734963 4.217056 7.166452 2.939982 4.275568 17 C 1.718592 6.330192 9.533029 4.989451 5.950067 18 C 2.540229 6.337077 8.792236 4.087012 5.351437 19 C 8.188027 11.552856 12.274382 7.982238 9.146149 20 C 3.985085 7.619673 9.494318 4.760994 6.050224 21 C 4.700179 8.699619 10.843875 6.077233 7.035160 22 C 6.072750 9.922694 11.642625 6.961907 7.937266 23 C 6.758695 10.191716 11.229802 6.765848 7.979746 24 C 6.291630 9.292804 9.933299 5.614466 7.126134 25 C 4.977394 7.977518 8.994116 4.480400 6.112080 26 C 5.272490 2.370360 3.620481 2.359772 3.015004 27 C 6.427270 3.618835 2.345969 2.653307 3.658094 28 C 7.589743 4.070819 1.345819 4.036196 4.670665 29 C 7.834287 3.614143 2.349607 4.947250 5.142537 30 C 6.921633 2.343918 3.605512 4.796239 4.704777 31 C 5.608264 1.357257 4.059555 3.682649 3.676437 32 H 8.034900 6.918933 6.829420 4.790683 3.126245 33 H 6.814230 3.423958 5.054528 4.302632 2.133598 34 H 4.124308 4.773496 5.744496 0.976917 3.230554 35 H 2.846435 2.277194 6.219658 3.354742 4.118797 36 H 2.454008 7.243062 10.611569 6.052360 6.878254 37 H 4.423937 8.705055 11.367101 6.577011 7.286527 38 H 6.769694 10.780636 12.688282 7.981374 8.782704 39 H 7.115327 9.735594 9.776789 5.801543 7.451543 40 H 4.918998 7.365084 7.989494 3.635309 5.619873 41 H 6.570228 4.507461 2.584973 2.259649 3.776471 42 H 8.865941 4.503254 2.590041 5.990110 6.109928 43 H 7.357126 2.554438 4.505876 5.762696 5.431498 44 H 4.185092 2.295237 6.140508 3.358885 2.074063 45 H 3.535540 3.823140 6.767165 2.724136 2.043195 46 H 4.195060 4.643166 5.469569 2.620236 5.177937 47 H 3.434946 4.389693 6.570529 3.938311 5.960681 48 H 4.593065 3.474057 4.882167 3.364390 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439511 6.426939 0.000000 9 N 9.144587 11.228570 7.628645 0.000000 10 C 1.317482 1.358406 5.731776 9.911995 0.000000 11 C 2.200812 1.319075 5.662732 11.307479 2.087384 12 C 2.438695 3.602768 3.364989 10.019749 3.476148 13 C 3.302535 4.417272 2.968444 10.002875 4.296660 14 C 4.614013 5.899767 2.476767 10.046209 5.732266 15 C 5.742560 6.936204 3.180505 10.374173 6.786779 16 C 4.724133 6.439206 1.300447 8.885828 5.993794 17 C 6.059908 8.063261 2.302774 7.749628 7.372261 18 C 5.255835 7.376186 1.381628 6.857402 6.558230 19 C 8.219299 10.361613 6.488545 1.157307 9.072216 20 C 5.629152 7.863275 2.467350 5.383863 6.848490 21 C 6.532250 8.778689 3.729621 4.825812 7.706387 22 C 7.247076 9.492219 4.874521 3.504985 8.312723 23 C 7.167531 9.375397 5.086737 2.591423 8.141127 24 C 6.351956 8.521099 4.254075 3.506079 7.329409 25 C 5.530313 7.726217 2.875815 4.827494 6.642144 26 C 4.028897 4.377161 4.428330 11.341607 4.662751 27 C 4.402978 4.488220 5.190650 11.520688 4.788680 28 C 5.485146 5.063756 6.536612 12.836564 5.635153 29 C 6.175048 5.519187 7.206667 13.918822 6.306774 30 C 5.915161 5.425265 6.682981 13.780670 6.211396 31 C 4.909186 4.872603 5.357299 12.556634 5.437327 32 H 2.098147 2.150839 6.352820 9.612585 1.081002 33 H 3.229708 2.145554 6.158311 12.254517 3.146472 34 H 3.240310 5.024775 1.926593 8.153876 4.379519 35 H 5.091819 6.134270 3.316795 10.937738 6.148449 36 H 6.934062 8.957767 3.345121 7.701199 8.230956 37 H 6.902169 9.100624 4.065597 5.629549 8.100182 38 H 8.074558 10.298464 5.830885 3.486541 9.107452 39 H 6.608637 8.667147 4.894248 3.488626 7.466387 40 H 5.125164 7.217624 2.531499 5.640640 6.215451 41 H 4.196937 4.556759 4.942401 10.723175 4.594489 42 H 7.120819 6.243622 8.279354 14.921383 7.130516 43 H 6.708276 6.092772 7.438252 14.686564 6.977206 44 H 3.264802 3.956940 4.075667 10.947841 4.120873 45 H 2.523649 4.182058 2.755805 9.192184 3.748610 46 H 5.638688 6.963325 3.005627 9.656815 6.667034 47 H 6.640036 7.924736 3.473620 10.551771 7.746004 48 H 6.091839 6.952062 4.187220 11.338724 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388743 1.551768 0.000000 14 C 4.799173 2.544831 1.563290 0.000000 15 C 5.896300 3.918946 2.562303 1.535140 0.000000 16 C 5.461456 2.976643 2.526548 1.506890 2.481697 17 C 7.237791 4.808596 4.825693 3.916773 4.665476 18 C 6.683499 4.390947 4.276055 3.673050 4.351087 19 C 10.353820 8.949687 8.925097 8.920527 9.277403 20 C 7.387548 5.362566 5.286357 4.937420 5.489167 21 C 8.365344 6.396181 6.523586 6.143398 6.775205 22 C 9.237228 7.470436 7.587983 7.340617 7.892473 23 C 9.237483 7.659409 7.622374 7.539132 7.942367 24 C 8.361467 6.822454 6.598035 6.600061 6.885328 25 C 7.393946 5.630976 5.346577 5.240358 5.574628 26 C 3.312223 2.515427 1.525466 2.537262 2.998431 27 C 3.733241 3.583268 2.536151 3.621078 3.663093 28 C 4.392383 4.718426 3.805987 4.763874 4.652949 29 C 4.696456 5.075805 4.348174 5.118549 5.093234 30 C 4.363304 4.385909 3.844228 4.417130 4.635807 31 C 3.673410 3.103699 2.557323 3.122600 3.616088 32 H 3.130963 4.462804 5.222114 6.635889 7.636986 33 H 1.080384 2.861608 3.594183 4.875562 5.920565 34 H 4.389711 2.661087 1.930698 2.485959 3.081533 35 H 4.913542 2.739269 2.163949 1.091797 2.153539 36 H 8.160992 5.769704 5.885187 4.952578 5.662064 37 H 8.606895 6.548148 6.811992 6.305729 7.047746 38 H 10.069819 8.328692 8.547192 8.269698 8.869793 39 H 8.610417 7.278972 6.940020 7.076446 7.228338 40 H 6.852256 5.149034 4.634751 4.618813 4.803884 41 H 4.024867 3.829149 2.732846 3.865115 3.816757 42 H 5.526586 6.122710 5.430972 6.168527 6.056254 43 H 5.006317 5.062277 4.689682 5.088593 5.346718 44 H 2.723279 1.089737 2.184722 2.814960 4.226707 45 H 3.298489 1.089316 2.176825 2.736656 4.182303 46 H 6.074389 4.221434 2.782929 2.168995 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091892 48 H 5.883464 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605856 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717774 3.027361 2.501027 3.716682 1.399021 22 C 5.973183 4.402410 3.771831 2.452056 2.418969 23 C 6.320249 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933569 3.763130 2.452426 2.418817 25 C 4.160553 3.753882 2.487069 3.717791 1.398217 26 C 3.869706 6.254534 5.763080 10.292242 6.769295 27 C 4.877804 7.244392 6.563974 10.535787 7.381045 28 C 6.127380 8.531593 7.912609 11.871848 8.758435 29 C 6.575978 8.989100 8.555114 12.914869 9.551434 30 C 5.869773 8.217950 7.963213 12.726338 9.094279 31 C 4.530910 6.860400 6.611948 11.482058 7.765375 32 H 6.778995 7.973359 7.071291 8.866994 7.150487 33 H 5.740628 7.649330 7.230125 11.270926 8.083613 34 H 2.445981 4.195735 3.181156 7.097618 3.785458 35 H 2.120253 4.266507 4.331820 9.798679 5.703149 36 H 3.489727 1.079267 2.204935 6.597064 2.932590 37 H 4.820582 2.742206 2.723909 4.581782 2.158159 38 H 6.859232 5.066611 4.644428 2.672501 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401413 40 H 3.783513 4.021945 2.686499 4.590663 2.147845 41 H 4.900497 7.147465 6.293473 9.781185 6.924261 42 H 7.639222 10.054420 9.630714 13.933065 10.621331 43 H 6.510202 8.773470 8.659127 13.614197 9.865134 44 H 3.389476 5.162114 5.012135 9.861853 6.124761 45 H 2.567870 3.954211 3.546386 8.108560 4.479421 46 H 2.769443 4.792793 4.198917 8.597008 5.102447 47 H 2.685325 4.465141 4.391712 9.445787 5.586969 48 H 3.436884 5.699007 5.407379 10.257664 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033757 9.073278 9.029016 7.928290 6.721094 27 C 8.705537 9.613097 9.370694 8.156641 7.073611 28 C 10.085654 10.994636 10.729910 9.495001 8.434897 29 C 10.841073 11.849017 11.710621 10.531156 9.390538 30 C 10.317566 11.424322 11.447896 10.363346 9.135175 31 C 8.963786 10.093215 10.176072 9.142644 7.883929 32 H 7.917677 8.355788 8.079564 7.322207 6.826820 33 H 9.088010 10.045277 10.103853 9.211494 8.163375 34 H 5.109442 5.999488 5.842555 4.729591 3.542768 35 H 6.797255 8.065739 8.394296 7.543098 6.170723 36 H 2.929120 4.246177 5.260306 5.270952 4.274992 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867662 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388398 2.140787 1.082823 41 H 8.267675 9.060991 8.686965 7.420036 6.437898 42 H 11.917857 12.915100 12.748392 11.548539 10.429323 43 H 11.041030 12.199876 12.307106 11.269306 10.008660 44 H 7.079148 8.231556 8.542522 7.773748 6.544894 45 H 5.410639 6.504521 6.799924 6.087591 4.905469 46 H 6.455611 7.444925 7.325010 6.171638 4.940241 47 H 6.781537 7.939867 8.095266 7.133351 5.819681 48 H 7.837377 8.942253 8.944778 7.837631 6.554592 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621155 6.441435 7.202636 7.212420 33 H 3.159411 3.675104 4.079798 4.074764 3.605321 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036649 4.988410 5.045187 4.093224 36 H 7.308951 8.319964 9.601894 10.029273 9.214224 37 H 8.332899 9.145058 10.510823 11.152241 10.504610 38 H 10.048656 10.634169 12.017421 12.841740 12.370574 39 H 8.152631 8.197157 9.483176 10.611996 10.585492 40 H 5.907155 6.143130 7.482470 8.487892 8.324970 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037018 45 H 3.460847 4.488794 5.708102 6.128455 5.422334 46 H 3.319683 3.649375 4.728954 5.435022 5.218851 47 H 4.008405 4.724710 5.634925 5.958566 5.406883 48 H 2.672290 3.194733 3.928176 4.238171 3.852598 31 32 33 34 35 31 C 0.000000 32 H 6.475134 0.000000 33 H 3.110152 4.160921 0.000000 34 H 4.435052 5.010027 4.969373 0.000000 35 H 2.826927 7.126648 4.785360 3.487391 0.000000 36 H 7.859413 8.783128 8.577326 5.236159 5.210873 37 H 9.129069 8.378659 9.263196 5.637332 6.806614 38 H 11.024113 9.108186 10.880985 7.021734 8.932117 39 H 9.440423 7.369399 9.486371 5.014782 8.081945 40 H 7.132157 6.467061 7.583502 2.759799 5.632373 41 H 3.363347 5.283862 4.234924 3.181684 4.520638 42 H 3.383818 7.982243 4.839145 6.933178 6.051490 43 H 2.132396 7.998797 4.107299 6.554534 4.561646 44 H 2.797579 5.158134 2.682915 3.643489 2.564181 45 H 4.097903 4.599047 3.786464 2.557952 3.027848 46 H 4.243019 7.410250 6.252567 2.657525 3.060028 47 H 4.430193 8.593116 6.840820 3.887149 2.515053 48 H 3.071206 7.888897 5.748338 3.758113 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316836 0.000000 38 H 4.708757 2.456378 0.000000 39 H 6.282462 4.951336 4.297472 0.000000 40 H 4.744069 4.291924 4.950758 2.470611 0.000000 41 H 8.223415 8.818488 10.104401 7.357892 5.461468 42 H 11.090575 12.234522 13.912991 11.588446 9.506459 43 H 9.720774 11.144180 13.114216 11.544364 9.240926 44 H 6.057787 7.089637 9.035789 8.288407 6.108196 45 H 4.862693 5.513319 7.320648 6.657591 4.598319 46 H 5.800495 6.886158 8.469117 6.398691 4.061139 47 H 5.352239 6.962555 8.868295 7.552860 5.162237 48 H 6.692217 8.111071 9.929679 8.105273 5.719382 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970747 4.510908 0.000000 45 H 4.571644 7.186169 6.067953 1.770420 0.000000 46 H 3.490862 6.388996 6.052375 4.763454 4.409804 47 H 4.893708 6.871963 5.985341 4.911938 4.828100 48 H 3.557453 5.133464 4.547539 4.419074 4.744122 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716767927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000008 0.000027 -0.000029 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 0.000000388 0.000000139 2 9 0.000000208 0.000000986 0.000000581 3 9 -0.000000187 0.000000526 0.000000083 4 8 -0.000000077 0.000000035 -0.000000199 5 7 0.000000527 -0.000000351 0.000000657 6 7 0.000000513 -0.000000773 0.000000097 7 7 0.000000910 -0.000000560 0.000000461 8 7 -0.000000165 0.000000092 -0.000000290 9 7 -0.000000303 -0.000001920 -0.000000736 10 6 0.000000568 -0.000000065 0.000000418 11 6 0.000000573 0.000000154 0.000000549 12 6 0.000000484 0.000000581 0.000000363 13 6 -0.000000011 -0.000000144 0.000000341 14 6 -0.000000012 0.000000797 -0.000000086 15 6 -0.000000591 0.000000560 -0.000000228 16 6 0.000000095 0.000000152 0.000000097 17 6 -0.000000005 0.000000036 0.000000005 18 6 -0.000000343 -0.000000143 -0.000000052 19 6 -0.000000925 -0.000001235 -0.000001264 20 6 -0.000000268 -0.000000475 -0.000000532 21 6 -0.000000144 -0.000000775 -0.000000105 22 6 -0.000000251 -0.000001054 -0.000000472 23 6 -0.000000114 -0.000001310 -0.000000573 24 6 -0.000000397 -0.000001019 -0.000000441 25 6 -0.000000325 -0.000000609 -0.000000502 26 6 0.000000191 0.000000538 0.000000133 27 6 -0.000000119 0.000000409 0.000000160 28 6 0.000000005 0.000000687 -0.000000116 29 6 0.000000101 0.000000871 0.000000474 30 6 0.000000153 0.000001021 0.000000538 31 6 0.000000281 0.000000799 0.000000093 32 1 0.000000690 -0.000000932 0.000000381 33 1 0.000000749 0.000000243 0.000000709 34 1 -0.000000181 -0.000000001 -0.000000129 35 1 0.000000114 0.000000764 0.000000264 36 1 -0.000000168 0.000000053 -0.000000083 37 1 -0.000000068 -0.000000611 -0.000000223 38 1 -0.000000205 -0.000001178 -0.000000541 39 1 -0.000000561 -0.000001065 -0.000000782 40 1 -0.000000383 -0.000000525 -0.000000494 41 1 -0.000000137 0.000000170 -0.000000021 42 1 0.000000126 0.000001068 0.000000383 43 1 0.000000330 0.000001245 0.000000646 44 1 0.000000513 0.000000315 0.000000580 45 1 0.000000293 -0.000000028 0.000000253 46 1 -0.000000450 0.000000503 -0.000000256 47 1 -0.000000458 0.000000893 -0.000000182 48 1 -0.000000404 0.000000885 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000086 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 146 DE= 3.18D-11 DEPred=-7.54D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00291 0.00363 0.00410 0.00652 Eigenvalues --- 0.00866 0.01013 0.01187 0.01602 0.01662 Eigenvalues --- 0.01823 0.01967 0.02082 0.02121 0.02136 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02370 0.02469 Eigenvalues --- 0.02515 0.02781 0.03123 0.03313 0.04383 Eigenvalues --- 0.04749 0.05066 0.05189 0.05485 0.05542 Eigenvalues --- 0.05615 0.05977 0.06740 0.06791 0.07300 Eigenvalues --- 0.08287 0.08517 0.08687 0.09602 0.12621 Eigenvalues --- 0.15331 0.15733 0.15748 0.15828 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16030 0.16073 0.16226 0.17274 0.18065 Eigenvalues --- 0.19110 0.19452 0.21347 0.22030 0.22222 Eigenvalues --- 0.22769 0.22952 0.23224 0.23263 0.23726 Eigenvalues --- 0.24137 0.24247 0.24533 0.24812 0.24999 Eigenvalues --- 0.25064 0.25249 0.25789 0.26229 0.26928 Eigenvalues --- 0.28480 0.29251 0.29566 0.30250 0.31449 Eigenvalues --- 0.32577 0.33274 0.34184 0.34587 0.34670 Eigenvalues --- 0.34734 0.34948 0.35101 0.35193 0.35504 Eigenvalues --- 0.35545 0.35579 0.35601 0.35609 0.35707 Eigenvalues --- 0.35854 0.36015 0.36091 0.36398 0.36596 Eigenvalues --- 0.38756 0.40600 0.41613 0.42744 0.43347 Eigenvalues --- 0.43453 0.44152 0.45972 0.46124 0.46689 Eigenvalues --- 0.47263 0.47328 0.47544 0.47955 0.48433 Eigenvalues --- 0.48707 0.48754 0.50630 0.52079 0.52281 Eigenvalues --- 0.52906 0.53419 0.54576 0.55636 0.60139 Eigenvalues --- 0.64340 0.67112 1.31544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.25945372D-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: 0.57482 0.42518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14127 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24503 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A50 2.07660 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.448892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977358 7.926617 6.672205 2 9 0 -1.993583 10.817231 2.821822 3 9 0 2.363550 9.382191 -0.058456 4 8 0 1.085034 8.419804 4.465504 5 7 0 1.126378 11.195097 5.090718 6 7 0 2.138353 10.916556 5.943566 7 7 0 2.709300 12.614146 4.570791 8 7 0 -0.491439 7.381722 6.489784 9 7 0 3.767682 4.254599 11.992260 10 6 0 3.059538 11.790720 5.592833 11 6 0 1.488248 12.206438 4.283102 12 6 0 -0.102300 10.427914 5.114144 13 6 0 -0.055354 9.191512 4.177613 14 6 0 -1.350356 8.337795 4.372575 15 6 0 -1.366082 7.115836 3.443477 16 6 0 -1.476982 7.878976 5.802320 17 6 0 -2.193300 7.229916 8.033608 18 6 0 -0.873910 7.013872 7.765441 19 6 0 2.984730 4.723038 11.280282 20 6 0 0.121516 6.431385 8.682719 21 6 0 -0.114384 6.372655 10.060456 22 6 0 0.817967 5.811183 10.914695 23 6 0 2.013821 5.303003 10.398430 24 6 0 2.264734 5.363664 9.025155 25 6 0 1.323220 5.924308 8.178944 26 6 0 0.067497 9.650293 2.727966 27 6 0 1.176741 9.297970 1.963415 28 6 0 1.279860 9.738292 0.655713 29 6 0 0.315435 10.527902 0.056545 30 6 0 -0.796428 10.886754 0.807886 31 6 0 -0.896782 10.445709 2.113904 32 1 0 4.015537 11.841489 6.094884 33 1 0 0.838740 12.610022 3.519892 34 1 0 0.919199 7.979478 5.321645 35 1 0 -2.207797 8.972037 4.139010 36 1 0 -2.743513 7.004452 8.934301 37 1 0 -1.027592 6.783597 10.475245 38 1 0 0.628529 5.771686 11.980932 39 1 0 3.192388 4.969811 8.626547 40 1 0 1.512473 5.966219 7.113611 41 1 0 1.953126 8.682003 2.395800 42 1 0 0.435098 10.851223 -0.970229 43 1 0 -1.586109 11.502900 0.395100 44 1 0 -0.929114 11.081865 4.838005 45 1 0 -0.242587 10.104494 6.144837 46 1 0 -0.482441 6.499389 3.616581 47 1 0 -2.255714 6.510047 3.627333 48 1 0 -1.374931 7.425201 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914154 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479481 3.876188 5.597429 2.845145 0.000000 6 N 5.970020 5.179580 6.199134 3.086733 1.352415 7 N 7.663350 5.329625 5.656413 4.499092 2.188530 8 N 2.551466 5.245294 7.418375 2.767777 4.372247 9 N 9.342497 12.663224 13.171315 9.010970 10.137962 10 C 7.248479 5.844675 6.182434 4.066032 2.084225 11 C 6.630710 4.023479 5.252775 3.812408 1.343877 12 C 4.117037 2.997209 5.824925 2.421363 1.448713 13 C 4.044880 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875194 2.438541 3.848910 15 C 3.698413 3.805330 5.595539 2.958520 5.056296 16 C 1.734963 4.217059 7.166452 2.939982 4.275572 17 C 1.718592 6.330200 9.533030 4.989456 5.950086 18 C 2.540229 6.337079 8.792238 4.087014 5.351442 19 C 8.188027 11.552850 12.274386 7.982238 9.146132 20 C 3.985085 7.619672 9.494320 4.760995 6.050220 21 C 4.700177 8.699625 10.843886 6.077246 7.035179 22 C 6.072749 9.922698 11.642636 6.961917 7.937276 23 C 6.758696 10.191711 11.229806 6.765848 7.979732 24 C 6.291632 9.292793 9.933294 5.614455 7.126097 25 C 4.977396 7.977508 8.994109 4.480387 6.112045 26 C 5.272496 2.370360 3.620481 2.359772 3.015003 27 C 6.427273 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142535 30 C 6.921640 2.343918 3.605512 4.796239 4.704775 31 C 5.608273 1.357258 4.059555 3.682649 3.676435 32 H 8.034930 6.918928 6.829407 4.790684 3.126245 33 H 6.814247 3.423953 5.054554 4.302647 2.133599 34 H 4.124313 4.773496 5.744497 0.976916 3.230550 35 H 2.846436 2.277195 6.219659 3.354741 4.118794 36 H 2.454007 7.243071 10.611570 6.052366 6.878277 37 H 4.423935 8.705069 11.367119 6.577032 7.286566 38 H 6.769692 10.780644 12.688298 7.981390 8.782727 39 H 7.115329 9.735576 9.776776 5.801523 7.451487 40 H 4.919002 7.365067 7.989477 3.635279 5.619815 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865944 4.503254 2.590041 5.990109 6.109926 43 H 7.357133 2.554438 4.505876 5.762696 5.431496 44 H 4.185114 2.295239 6.140510 3.358886 2.074062 45 H 3.535567 3.823142 6.767165 2.724136 2.043196 46 H 4.195047 4.643161 5.469562 2.620237 5.177938 47 H 3.434921 4.389691 6.570529 3.938311 5.960682 48 H 4.593050 3.474050 4.882169 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439505 6.426937 0.000000 9 N 9.144566 11.228552 7.628646 0.000000 10 C 1.317482 1.358406 5.731773 9.911975 0.000000 11 C 2.200812 1.319075 5.662728 11.307462 2.087384 12 C 2.438696 3.602768 3.364981 10.019733 3.476148 13 C 3.302532 4.417276 2.968441 10.002870 4.296660 14 C 4.614012 5.899768 2.476769 10.046212 5.732267 15 C 5.742559 6.936208 3.180517 10.374194 6.786781 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059934 8.063281 2.302774 7.749628 7.372287 18 C 5.255844 7.376194 1.381629 6.857402 6.558240 19 C 8.219280 10.361598 6.488546 1.157307 9.072200 20 C 5.629151 7.863276 2.467350 5.383863 6.848492 21 C 6.532277 8.778714 3.729623 4.825812 7.706417 22 C 7.247094 9.492237 4.874523 3.504984 8.312745 23 C 7.167516 9.375386 5.086739 2.591423 8.141115 24 C 6.351911 8.521061 4.254075 3.506078 7.329366 25 C 5.530271 7.726183 2.875813 4.827494 6.642105 26 C 4.028890 4.377163 4.428329 11.341606 4.662747 27 C 4.402968 4.488226 5.190650 11.520690 4.788675 28 C 5.485135 5.063760 6.536613 12.836566 5.635146 29 C 6.175038 5.519187 7.206667 13.918822 6.306766 30 C 5.915153 5.425262 6.682981 13.780667 6.211389 31 C 4.909180 4.872600 5.357298 12.556630 5.437322 32 H 2.098146 2.150840 6.352818 9.612564 1.081002 33 H 3.229708 2.145554 6.158307 12.254501 3.146472 34 H 3.240301 5.024778 1.926593 8.153875 4.379516 35 H 5.091816 6.134267 3.316794 10.937737 6.148446 36 H 6.934094 8.957793 3.345121 7.701199 8.230989 37 H 6.902222 9.100672 4.065601 5.629548 8.100238 38 H 8.074592 10.298497 5.830887 3.486540 9.107490 39 H 6.608566 8.667086 4.894246 3.488626 7.466315 40 H 5.125092 7.217566 2.531496 5.640640 6.215383 41 H 4.196926 4.556768 4.942401 10.723178 4.594485 42 H 7.120809 6.243621 8.279354 14.921384 7.130507 43 H 6.708270 6.092766 7.438251 14.686560 6.977199 44 H 3.264804 3.956936 4.075658 10.947822 4.120872 45 H 2.523654 4.182058 2.755794 9.192163 3.748613 46 H 5.638686 6.963331 3.005643 9.656843 6.667036 47 H 6.640036 7.924739 3.473631 10.551793 7.746005 48 H 6.091837 6.952066 4.187230 11.338747 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562303 1.535140 0.000000 16 C 5.461460 2.976646 2.526549 1.506890 2.481697 17 C 7.237808 4.808611 4.825699 3.916773 4.665470 18 C 6.683503 4.390949 4.276056 3.673051 4.351092 19 C 10.353805 8.949671 8.925093 8.920530 9.277422 20 C 7.387545 5.362561 5.286356 4.937422 5.489178 21 C 8.365362 6.396192 6.523595 6.143402 6.775211 22 C 9.237240 7.470441 7.587990 7.340621 7.892483 23 C 9.237471 7.659396 7.622371 7.539135 7.942385 24 C 8.361433 6.822425 6.598022 6.600063 6.885352 25 C 7.393915 5.630947 5.346563 5.240359 5.574651 26 C 3.312229 2.515427 1.525467 2.537262 2.998429 27 C 3.733252 3.583269 2.536151 3.621078 3.663092 28 C 4.392393 4.718427 3.805988 4.763874 4.652947 29 C 4.696462 5.075806 4.348174 5.118549 5.093230 30 C 4.363306 4.385911 3.844229 4.417130 4.635803 31 C 3.673411 3.103701 2.557324 3.122599 3.616084 32 H 3.130963 4.462804 5.222112 6.635889 7.636987 33 H 1.080384 2.861607 3.594191 4.875565 5.920571 34 H 4.389714 2.661082 1.930697 2.485961 3.081542 35 H 4.913539 2.739267 2.163948 1.091797 2.153539 36 H 8.161012 5.769722 5.885194 4.952578 5.662055 37 H 8.606933 6.548176 6.812009 6.305734 7.047746 38 H 10.069843 8.328705 8.547204 8.269703 8.869800 39 H 8.610365 7.278930 6.940000 7.076447 7.228367 40 H 6.852204 5.148988 4.634726 4.618814 4.803914 41 H 4.024881 3.829148 2.732846 3.865114 3.816758 42 H 5.526592 6.122711 5.430972 6.168527 6.056250 43 H 5.006315 5.062278 4.689683 5.088593 5.346713 44 H 2.723275 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074395 4.221434 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869707 6.254539 5.763082 10.292240 6.769296 27 C 4.877805 7.244395 6.563975 10.535789 7.381047 28 C 6.127381 8.531596 7.912611 11.871850 8.758437 29 C 6.575978 8.989104 8.555116 12.914869 9.551436 30 C 5.869775 8.217954 7.963214 12.726336 9.094280 31 C 4.530912 6.860406 6.611951 11.482055 7.765375 32 H 6.779002 7.973387 7.071303 8.866976 7.150490 33 H 5.740631 7.649342 7.230127 11.270911 8.083609 34 H 2.445983 4.195740 3.181159 7.097618 3.785460 35 H 2.120253 4.266507 4.331819 9.798678 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742201 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631896 2.673261 3.401412 40 H 3.783512 4.021950 2.686500 4.590663 2.147846 41 H 4.900496 7.147466 6.293475 9.781187 6.924263 42 H 7.639223 10.054423 9.630716 13.933065 10.621333 43 H 6.510204 8.773475 8.659129 13.614194 9.865134 44 H 3.389478 5.162126 5.012134 9.861835 6.124753 45 H 2.567874 3.954229 3.546387 8.108541 4.479413 46 H 2.769444 4.792790 4.198925 8.597035 5.102464 47 H 2.685322 4.465128 4.391715 9.445808 5.586979 48 H 3.436884 5.699002 5.407384 10.257685 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033767 9.073285 9.029015 7.928281 6.721083 27 C 8.705547 9.613107 9.370696 8.156634 7.073602 28 C 10.085664 10.994646 10.729912 9.494994 8.434889 29 C 10.841082 11.849025 11.710621 10.531148 9.390530 30 C 10.317574 11.424329 11.447895 10.363337 9.135167 31 C 8.963794 10.093221 10.176070 9.142634 7.883919 32 H 7.917712 8.355814 8.079553 7.322160 6.826778 33 H 9.088024 10.045285 10.103842 9.211465 8.163348 34 H 5.109453 5.999497 5.842555 4.729581 3.542755 35 H 6.797256 8.065739 8.394295 7.543096 6.170720 36 H 2.929115 4.246174 5.260307 5.270956 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267686 9.061002 8.686967 7.420028 6.437889 42 H 11.917866 12.915108 12.748393 11.548532 10.429315 43 H 11.041037 12.199881 12.307104 11.269297 10.008651 44 H 7.079155 8.231557 8.542507 7.773719 6.544866 45 H 5.410649 6.504524 6.799907 6.087557 4.905435 46 H 6.455622 7.444942 7.325035 6.171671 4.940272 47 H 6.781537 7.939872 8.095285 7.133381 5.819709 48 H 7.837384 8.942264 8.944797 7.837655 6.554614 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441424 7.202624 7.212411 33 H 3.159424 3.675126 4.079821 4.074781 3.605330 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308956 8.319968 9.601897 10.029277 9.214230 37 H 8.332917 9.145075 10.510840 11.152257 10.504626 38 H 10.048668 10.634183 12.017436 12.841752 12.370585 39 H 8.152614 8.197141 9.483162 10.611982 10.585477 40 H 5.907135 6.143110 7.482452 8.487876 8.324954 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319678 3.649370 4.728947 5.435014 5.218843 47 H 4.008405 4.724709 5.634924 5.958564 5.406880 48 H 2.672290 3.194736 3.928176 4.238167 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010024 4.969379 0.000000 35 H 2.826929 7.126646 4.785356 3.487392 0.000000 36 H 7.859419 8.783164 8.577341 5.236164 5.210872 37 H 9.129085 8.378722 9.263226 5.637350 6.806616 38 H 11.024123 9.108232 10.881003 7.021747 8.932117 39 H 9.440407 7.369318 9.486327 5.014764 8.081942 40 H 7.132139 6.466987 7.583459 2.759769 5.632371 41 H 3.363346 5.283854 4.234947 3.181684 4.520639 42 H 3.383818 7.982230 4.839163 6.933178 6.051493 43 H 2.132396 7.998788 4.107303 6.554534 4.561647 44 H 2.797582 5.158134 2.682908 3.643484 2.564176 45 H 4.097904 4.599051 3.786460 2.557945 3.027846 46 H 4.243013 7.410251 6.252575 2.657536 3.060027 47 H 4.430192 8.593117 6.840824 3.887157 2.515055 48 H 3.071200 7.888897 5.748346 3.758124 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.708752 2.456378 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744076 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818506 10.104417 7.357876 5.461446 42 H 11.090578 12.234538 13.913004 11.588433 9.506444 43 H 9.720780 11.144195 13.114226 11.544349 9.240911 44 H 6.057803 7.089660 9.035798 8.288367 6.108155 45 H 4.862715 5.513349 7.320660 6.657544 4.598269 46 H 5.800489 6.886162 8.469130 6.398729 4.061179 47 H 5.352223 6.962543 8.868294 7.552899 5.162279 48 H 6.692209 8.111072 9.929688 8.105303 5.719411 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970750 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490859 6.388988 6.052366 4.763452 4.409806 47 H 4.893709 6.871961 5.985338 4.911935 4.828100 48 H 3.557459 5.133461 4.547531 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714129659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000473 0.000000101 2 9 0.000000299 0.000000928 0.000000540 3 9 -0.000000164 0.000000529 0.000000049 4 8 -0.000000070 0.000000007 -0.000000093 5 7 0.000000466 -0.000000185 0.000000467 6 7 0.000000501 -0.000000488 0.000000280 7 7 0.000000840 -0.000000377 0.000000552 8 7 -0.000000221 -0.000000018 -0.000000175 9 7 -0.000000545 -0.000001781 -0.000000976 10 6 0.000000676 -0.000000460 0.000000381 11 6 0.000000672 -0.000000015 0.000000551 12 6 0.000000380 0.000000227 0.000000353 13 6 0.000000067 0.000000266 0.000000232 14 6 -0.000000089 0.000000540 0.000000043 15 6 -0.000000432 0.000000642 -0.000000176 16 6 -0.000000033 0.000000270 0.000000063 17 6 -0.000000063 0.000000074 -0.000000043 18 6 -0.000000216 -0.000000118 -0.000000208 19 6 -0.000000238 -0.000001641 -0.000000623 20 6 -0.000000240 -0.000000502 -0.000000384 21 6 -0.000000151 -0.000000705 -0.000000305 22 6 -0.000000357 -0.000000965 -0.000000436 23 6 -0.000000453 -0.000001134 -0.000000708 24 6 -0.000000431 -0.000000993 -0.000000793 25 6 -0.000000365 -0.000000659 -0.000000490 26 6 0.000000086 0.000000504 0.000000214 27 6 -0.000000012 0.000000409 0.000000059 28 6 -0.000000036 0.000000653 0.000000080 29 6 0.000000095 0.000000907 0.000000382 30 6 0.000000233 0.000001015 0.000000439 31 6 0.000000155 0.000000847 0.000000340 32 1 0.000000702 -0.000000867 0.000000360 33 1 0.000000721 0.000000229 0.000000655 34 1 -0.000000135 -0.000000077 -0.000000121 35 1 0.000000022 0.000000764 0.000000225 36 1 -0.000000121 0.000000045 -0.000000082 37 1 -0.000000053 -0.000000562 -0.000000213 38 1 -0.000000161 -0.000001157 -0.000000484 39 1 -0.000000534 -0.000001144 -0.000000763 40 1 -0.000000423 -0.000000543 -0.000000491 41 1 -0.000000140 0.000000190 -0.000000051 42 1 0.000000103 0.000001069 0.000000400 43 1 0.000000312 0.000001243 0.000000628 44 1 0.000000497 0.000000347 0.000000520 45 1 0.000000352 -0.000000003 0.000000272 46 1 -0.000000514 0.000000492 -0.000000289 47 1 -0.000000506 0.000000854 -0.000000188 48 1 -0.000000402 0.000000873 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000030 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 147 DE= 1.36D-12 DEPred=-3.45D-11 R=-3.96D-02 Trust test=-3.96D-02 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00239 0.00273 0.00323 0.00392 0.00633 Eigenvalues --- 0.00866 0.01008 0.01188 0.01593 0.01663 Eigenvalues --- 0.01823 0.01967 0.02077 0.02120 0.02135 Eigenvalues --- 0.02176 0.02193 0.02213 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02262 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02360 0.02468 Eigenvalues --- 0.02515 0.02781 0.03123 0.03313 0.04381 Eigenvalues --- 0.04750 0.05046 0.05187 0.05486 0.05542 Eigenvalues --- 0.05615 0.05974 0.06740 0.06779 0.07280 Eigenvalues --- 0.08349 0.08524 0.08715 0.09611 0.12629 Eigenvalues --- 0.15333 0.15746 0.15753 0.15832 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16031 0.16078 0.16226 0.17272 0.18081 Eigenvalues --- 0.19117 0.19452 0.21328 0.22030 0.22228 Eigenvalues --- 0.22766 0.22919 0.23223 0.23258 0.23727 Eigenvalues --- 0.24137 0.24265 0.24526 0.24805 0.24999 Eigenvalues --- 0.25061 0.25245 0.25789 0.26231 0.26929 Eigenvalues --- 0.28504 0.29258 0.29566 0.30248 0.31540 Eigenvalues --- 0.32579 0.33276 0.34184 0.34588 0.34670 Eigenvalues --- 0.34734 0.34948 0.35107 0.35218 0.35506 Eigenvalues --- 0.35547 0.35579 0.35602 0.35609 0.35714 Eigenvalues --- 0.35854 0.36017 0.36101 0.36400 0.36596 Eigenvalues --- 0.38777 0.40614 0.41607 0.42753 0.43350 Eigenvalues --- 0.43450 0.44137 0.45980 0.46136 0.46687 Eigenvalues --- 0.47264 0.47337 0.47544 0.47976 0.48453 Eigenvalues --- 0.48719 0.48741 0.50687 0.52109 0.52285 Eigenvalues --- 0.52909 0.53497 0.54682 0.55637 0.60199 Eigenvalues --- 0.64347 0.67120 1.31556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.41865471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38921485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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=-5.176318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977352 7.926635 6.672211 2 9 0 -1.993589 10.817221 2.821814 3 9 0 2.363559 9.382199 -0.058450 4 8 0 1.085036 8.419813 4.465509 5 7 0 1.126367 11.195104 5.090720 6 7 0 2.138335 10.916572 5.943580 7 7 0 2.709291 12.614151 4.570796 8 7 0 -0.491438 7.381718 6.489782 9 7 0 3.767679 4.254576 11.992249 10 6 0 3.059522 11.790734 5.592847 11 6 0 1.488243 12.206440 4.283099 12 6 0 -0.102309 10.427918 5.114142 13 6 0 -0.055355 9.191515 4.177613 14 6 0 -1.350353 8.337792 4.372574 15 6 0 -1.366070 7.115830 3.443479 16 6 0 -1.476980 7.878977 5.802320 17 6 0 -2.193294 7.229934 8.033614 18 6 0 -0.873907 7.013877 7.765442 19 6 0 2.984728 4.723020 11.280274 20 6 0 0.121518 6.431385 8.682717 21 6 0 -0.114369 6.372678 10.060458 22 6 0 0.817981 5.811200 10.914695 23 6 0 2.013820 5.302991 10.398423 24 6 0 2.264719 5.363628 9.025145 25 6 0 1.323207 5.924279 8.178936 26 6 0 0.067498 9.650293 2.727966 27 6 0 1.176745 9.297975 1.963418 28 6 0 1.279866 9.738296 0.655716 29 6 0 0.315438 10.527900 0.056545 30 6 0 -0.796428 10.886747 0.807881 31 6 0 -0.896784 10.445704 2.113901 32 1 0 4.015516 11.841509 6.094905 33 1 0 0.838741 12.610016 3.519880 34 1 0 0.919199 7.979483 5.321648 35 1 0 -2.207797 8.972028 4.139005 36 1 0 -2.743505 7.004477 8.934310 37 1 0 -1.027564 6.783643 10.475251 38 1 0 0.628554 5.771722 11.980934 39 1 0 3.192362 4.969753 8.626533 40 1 0 1.512450 5.966172 7.113601 41 1 0 1.953132 8.682012 2.395807 42 1 0 0.435102 10.851219 -0.970230 43 1 0 -1.586111 11.502888 0.395093 44 1 0 -0.929124 11.081866 4.837998 45 1 0 -0.242600 10.104500 6.144835 46 1 0 -0.482428 6.499388 3.616589 47 1 0 -2.255700 6.510038 3.627334 48 1 0 -1.374916 7.425192 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914146 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649274 4.234056 4.798647 0.000000 5 N 5.479463 3.876191 5.597430 2.845142 0.000000 6 N 5.969998 5.179583 6.199144 3.086735 1.352416 7 N 7.663332 5.329632 5.656408 4.499085 2.188530 8 N 2.551466 5.245296 7.418374 2.767777 4.372251 9 N 9.342498 12.663230 13.171310 9.010970 10.137976 10 C 7.248457 5.844680 6.182440 4.066029 2.084225 11 C 6.630695 4.023485 5.252766 3.812399 1.343877 12 C 4.117021 2.997209 5.824924 2.421363 1.448713 13 C 4.044874 2.870168 4.881776 1.406733 2.498920 14 C 2.846841 2.994358 5.875194 2.438541 3.848910 15 C 3.698424 3.805331 5.595541 2.958520 5.056296 16 C 1.734963 4.217058 7.166452 2.939981 4.275569 17 C 1.718592 6.330195 9.533030 4.989452 5.950071 18 C 2.540229 6.337079 8.792236 4.087012 5.351438 19 C 8.188027 11.552855 12.274382 7.982238 9.146144 20 C 3.985085 7.619674 9.494317 4.760994 6.050222 21 C 4.700178 8.699621 10.843876 6.077235 7.035163 22 C 6.072749 9.922696 11.642626 6.961909 7.937267 23 C 6.758695 10.191716 11.229802 6.765847 7.979742 24 C 6.291630 9.292803 9.933297 5.614464 7.126125 25 C 4.977395 7.977517 8.994113 4.480397 6.112072 26 C 5.272492 2.370360 3.620481 2.359772 3.015005 27 C 6.427272 3.618835 2.345969 2.653307 3.658094 28 C 7.589745 4.070819 1.345819 4.036196 4.670665 29 C 7.834289 3.614143 2.349607 4.947250 5.142537 30 C 6.921636 2.343918 3.605512 4.796239 4.704778 31 C 5.608268 1.357257 4.059555 3.682649 3.676438 32 H 8.034907 6.918933 6.829418 4.790684 3.126245 33 H 6.814235 3.423959 5.054534 4.302636 2.133598 34 H 4.124309 4.773496 5.744496 0.976917 3.230552 35 H 2.846435 2.277194 6.219659 3.354742 4.118796 36 H 2.454007 7.243066 10.611569 6.052362 6.878259 37 H 4.423936 8.705059 11.367104 6.577015 7.286534 38 H 6.769693 10.780639 12.688284 7.981377 8.782707 39 H 7.115328 9.735591 9.776785 5.801539 7.451530 40 H 4.918999 7.365081 7.989490 3.635303 5.619861 41 H 6.570228 4.507461 2.584973 2.259648 3.776470 42 H 8.865943 4.503254 2.590041 5.990110 6.109928 43 H 7.357129 2.554438 4.505876 5.762696 5.431499 44 H 4.185099 2.295238 6.140508 3.358886 2.074063 45 H 3.535546 3.823141 6.767165 2.724137 2.043195 46 H 4.195057 4.643163 5.469566 2.620237 5.177937 47 H 3.434939 4.389692 6.570530 3.938311 5.960681 48 H 4.593061 3.474052 4.882170 3.364393 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426938 0.000000 9 N 9.144580 11.228564 7.628646 0.000000 10 C 1.317482 1.358406 5.731774 9.911988 0.000000 11 C 2.200812 1.319075 5.662731 11.307474 2.087384 12 C 2.438695 3.602768 3.364987 10.019746 3.476148 13 C 3.302535 4.417273 2.968444 10.002874 4.296660 14 C 4.614012 5.899767 2.476768 10.046210 5.732266 15 C 5.742560 6.936206 3.180509 10.374180 6.786780 16 C 4.724134 6.439208 1.300447 8.885829 5.993795 17 C 6.059913 8.063265 2.302774 7.749628 7.372267 18 C 5.255835 7.376187 1.381628 6.857402 6.558231 19 C 8.219293 10.361608 6.488545 1.157307 9.072210 20 C 5.629150 7.863274 2.467350 5.383864 6.848489 21 C 6.532254 8.778693 3.729621 4.825812 7.706391 22 C 7.247078 9.492221 4.874521 3.504985 8.312725 23 C 7.167526 9.375392 5.086738 2.591423 8.141122 24 C 6.351945 8.521089 4.254075 3.506079 7.329398 25 C 5.530302 7.726209 2.875815 4.827494 6.642134 26 C 4.028896 4.377162 4.428330 11.341607 4.662751 27 C 4.402976 4.488222 5.190650 11.520688 4.788679 28 C 5.485144 5.063758 6.536612 12.836564 5.635152 29 C 6.175047 5.519189 7.206667 13.918822 6.306774 30 C 5.915160 5.425267 6.682981 13.780669 6.211396 31 C 4.909185 4.872604 5.357299 12.556633 5.437327 32 H 2.098146 2.150839 6.352818 9.612577 1.081002 33 H 3.229708 2.145554 6.158311 12.254513 3.146472 34 H 3.240306 5.024775 1.926592 8.153875 4.379517 35 H 5.091817 6.134269 3.316795 10.937738 6.148448 36 H 6.934069 8.957773 3.345121 7.701199 8.230963 37 H 6.902178 9.100632 4.065598 5.629549 8.100191 38 H 8.074563 10.298469 5.830885 3.486541 9.107457 39 H 6.608621 8.667132 4.894248 3.488626 7.466370 40 H 5.125148 7.217611 2.531499 5.640640 6.215436 41 H 4.196934 4.556761 4.942400 10.723175 4.594488 42 H 7.120817 6.243623 8.279354 14.921382 7.130516 43 H 6.708276 6.092773 7.438252 14.686563 6.977207 44 H 3.264803 3.956938 4.075666 10.947838 4.120872 45 H 2.523651 4.182058 2.755803 9.192181 3.748611 46 H 5.638688 6.963326 3.005633 9.656825 6.667035 47 H 6.640036 7.924737 3.473623 10.551777 7.746004 48 H 6.091840 6.952065 4.187224 11.338732 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388745 1.551768 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896301 3.918946 2.562303 1.535140 0.000000 16 C 5.461457 2.976644 2.526548 1.506890 2.481698 17 C 7.237796 4.808600 4.825694 3.916773 4.665475 18 C 6.683500 4.390948 4.276055 3.673050 4.351089 19 C 10.353816 8.949684 8.925096 8.920528 9.277410 20 C 7.387546 5.362565 5.286357 4.937421 5.489171 21 C 8.365347 6.396183 6.523587 6.143399 6.775208 22 C 9.237229 7.470437 7.587985 7.340618 7.892477 23 C 9.237479 7.659406 7.622374 7.539133 7.942373 24 C 8.361458 6.822448 6.598032 6.600062 6.885335 25 C 7.393939 5.630970 5.346574 5.240359 5.574636 26 C 3.312226 2.515427 1.525467 2.537262 2.998430 27 C 3.733244 3.583268 2.536151 3.621079 3.663093 28 C 4.392386 4.718427 3.805988 4.763874 4.652948 29 C 4.696459 5.075806 4.348174 5.118549 5.093232 30 C 4.363307 4.385910 3.844229 4.417130 4.635805 31 C 3.673412 3.103700 2.557323 3.122600 3.616085 32 H 3.130963 4.462804 5.222114 6.635888 7.636987 33 H 1.080384 2.861607 3.594186 4.875563 5.920567 34 H 4.389711 2.661085 1.930698 2.485959 3.081537 35 H 4.913541 2.739267 2.163948 1.091797 2.153539 36 H 8.160997 5.769709 5.885189 4.952578 5.662062 37 H 8.606901 6.548154 6.811995 6.305730 7.047747 38 H 10.069822 8.328695 8.547194 8.269699 8.869796 39 H 8.610405 7.278964 6.940016 7.076447 7.228347 40 H 6.852245 5.149025 4.634746 4.618815 4.803893 41 H 4.024870 3.829148 2.732846 3.865115 3.816759 42 H 5.526590 6.122711 5.430972 6.168528 6.056252 43 H 5.006319 5.062278 4.689683 5.088593 5.346715 44 H 2.723278 1.089737 2.184722 2.814959 4.226707 45 H 3.298489 1.089316 2.176825 2.736655 4.182303 46 H 6.074390 4.221434 2.782928 2.168995 1.091234 47 H 6.848074 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717774 3.027361 2.501027 3.716682 1.399021 22 C 5.973184 4.402409 3.771831 2.452056 2.418969 23 C 6.320249 5.196656 4.265992 1.434116 2.792441 24 C 5.542012 4.933570 3.763130 2.452426 2.418817 25 C 4.160553 3.753882 2.487069 3.717791 1.398217 26 C 3.869706 6.254536 5.763080 10.292241 6.769295 27 C 4.877805 7.244393 6.563974 10.535787 7.381045 28 C 6.127381 8.531594 7.912609 11.871848 8.758435 29 C 6.575978 8.989102 8.555115 12.914869 9.551434 30 C 5.869774 8.217952 7.963213 12.726338 9.094280 31 C 4.530911 6.860403 6.611950 11.482058 7.765375 32 H 6.778996 7.973364 7.071292 8.866987 7.150485 33 H 5.740629 7.649334 7.230126 11.270922 8.083612 34 H 2.445981 4.195736 3.181156 7.097618 3.785458 35 H 2.120253 4.266507 4.331820 9.798679 5.703148 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820582 2.742205 2.723909 4.581782 2.158159 38 H 6.859232 5.066610 4.644428 2.672501 3.401540 39 H 6.184053 5.870711 4.631896 2.673261 3.401413 40 H 3.783513 4.021946 2.686499 4.590663 2.147845 41 H 4.900497 7.147465 6.293473 9.781184 6.924261 42 H 7.639223 10.054421 9.630715 13.933064 10.621331 43 H 6.510203 8.773472 8.659128 13.614197 9.865134 44 H 3.389478 5.162119 5.012136 9.861850 6.124761 45 H 2.567871 3.954216 3.546387 8.108557 4.479420 46 H 2.769444 4.792794 4.198921 8.597018 5.102454 47 H 2.685324 4.465137 4.391713 9.445793 5.586972 48 H 3.436884 5.699006 5.407381 10.257671 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033759 9.073279 9.029016 7.928288 6.721091 27 C 8.705538 9.613098 9.370694 8.156639 7.073609 28 C 10.085656 10.994638 10.729909 9.494999 8.434894 29 C 10.841074 11.849018 11.710620 10.531154 9.390536 30 C 10.317568 11.424324 11.447896 10.363344 9.135174 31 C 8.963788 10.093217 10.176071 9.142642 7.883927 32 H 7.917681 8.355790 8.079559 7.322195 6.826809 33 H 9.088012 10.045278 10.103850 9.211487 8.163369 34 H 5.109443 5.999489 5.842555 4.729589 3.542765 35 H 6.797255 8.065739 8.394296 7.543098 6.170722 36 H 2.929119 4.246177 5.260306 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402979 3.867946 39 H 3.867662 3.403146 2.153974 1.083767 2.145973 40 H 3.390538 3.867120 3.388397 2.140787 1.082823 41 H 8.267676 9.060992 8.686964 7.420033 6.437895 42 H 11.917858 12.915101 12.748391 11.548536 10.429321 43 H 11.041032 12.199877 12.307106 11.269304 10.008658 44 H 7.079150 8.231557 8.542520 7.773743 6.544889 45 H 5.410641 6.504522 6.799921 6.087585 4.905463 46 H 6.455616 7.444932 7.325019 6.171649 4.940251 47 H 6.781538 7.939869 8.095271 7.133359 5.819689 48 H 7.837380 8.942257 8.944785 7.837639 6.554599 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632456 5.621154 6.441434 7.202635 7.212420 33 H 3.159415 3.675110 4.079804 4.074770 3.605325 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036650 4.988412 5.045189 4.093225 36 H 7.308953 8.319965 9.601895 10.029275 9.214226 37 H 8.332903 9.145061 10.510826 11.152244 10.504614 38 H 10.048658 10.634171 12.017424 12.841742 12.370576 39 H 8.152627 8.197153 9.483173 10.611993 10.585489 40 H 5.907151 6.143126 7.482466 8.487888 8.324967 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319680 3.649372 4.728950 5.435017 5.218846 47 H 4.008405 4.724710 5.634925 5.958565 5.406881 48 H 2.672290 3.194736 3.928177 4.238169 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475134 0.000000 33 H 3.110156 4.160921 0.000000 34 H 4.435052 5.010025 4.969374 0.000000 35 H 2.826928 7.126647 4.785359 3.487391 0.000000 36 H 7.859415 8.783136 8.577331 5.236160 5.210873 37 H 9.129073 8.378669 9.263201 5.637335 6.806614 38 H 11.024115 9.108192 10.880987 7.021736 8.932116 39 H 9.440420 7.369379 9.486361 5.014779 8.081945 40 H 7.132154 6.467044 7.583493 2.759794 5.632373 41 H 3.363347 5.283860 4.234929 3.181684 4.520639 42 H 3.383818 7.982242 4.839151 6.933178 6.051492 43 H 2.132396 7.998797 4.107303 6.554534 4.561647 44 H 2.797580 5.158134 2.682913 3.643487 2.564178 45 H 4.097903 4.599048 3.786462 2.557951 3.027845 46 H 4.243015 7.410250 6.252569 2.657530 3.060027 47 H 4.430192 8.593116 6.840822 3.887152 2.515054 48 H 3.071202 7.888899 5.748340 3.758118 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282463 4.951336 4.297473 0.000000 40 H 4.744071 4.291924 4.950759 2.470611 0.000000 41 H 8.223415 8.818490 10.104403 7.357888 5.461463 42 H 11.090577 12.234525 13.912993 11.588442 9.506456 43 H 9.720776 11.144184 13.114219 11.544361 9.240923 44 H 6.057793 7.089642 9.035791 8.288400 6.108189 45 H 4.862699 5.513325 7.320650 6.657583 4.598310 46 H 5.800495 6.886161 8.469123 6.398703 4.061151 47 H 5.352235 6.962553 8.868296 7.552870 5.162248 48 H 6.692215 8.111072 9.929683 8.105283 5.719391 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510909 0.000000 45 H 4.571644 7.186169 6.067953 1.770419 0.000000 46 H 3.490861 6.388991 6.052369 4.763453 4.409805 47 H 4.893710 6.871962 5.985339 4.911937 4.828099 48 H 3.557458 5.133463 4.547534 4.419073 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715296913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000008 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1364 252. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000000419 0.000000131 2 9 0.000000277 0.000000950 0.000000546 3 9 -0.000000163 0.000000522 0.000000050 4 8 -0.000000073 0.000000050 -0.000000118 5 7 0.000000650 -0.000000137 0.000000540 6 7 0.000000485 -0.000000644 0.000000164 7 7 0.000000777 -0.000000453 0.000000514 8 7 -0.000000141 0.000000063 -0.000000190 9 7 -0.000000343 -0.000001890 -0.000000779 10 6 0.000000609 -0.000000343 0.000000411 11 6 0.000000610 0.000000040 0.000000557 12 6 0.000000479 0.000000394 0.000000356 13 6 -0.000000004 -0.000000030 0.000000178 14 6 -0.000000072 0.000000696 -0.000000042 15 6 -0.000000498 0.000000665 -0.000000153 16 6 0.000000008 0.000000234 0.000000007 17 6 -0.000000112 0.000000058 -0.000000032 18 6 -0.000000221 -0.000000157 -0.000000143 19 6 -0.000000895 -0.000001258 -0.000001224 20 6 -0.000000260 -0.000000494 -0.000000375 21 6 -0.000000197 -0.000000718 -0.000000247 22 6 -0.000000137 -0.000001095 -0.000000532 23 6 -0.000000122 -0.000001306 -0.000000572 24 6 -0.000000399 -0.000001025 -0.000000362 25 6 -0.000000352 -0.000000623 -0.000000519 26 6 0.000000110 0.000000572 0.000000141 27 6 -0.000000108 0.000000414 0.000000155 28 6 0.000000015 0.000000632 0.000000025 29 6 0.000000076 0.000000913 0.000000402 30 6 0.000000158 0.000001018 0.000000557 31 6 0.000000275 0.000000800 0.000000229 32 1 0.000000717 -0.000000902 0.000000367 33 1 0.000000735 0.000000238 0.000000700 34 1 -0.000000154 -0.000000057 -0.000000123 35 1 0.000000073 0.000000737 0.000000251 36 1 -0.000000133 0.000000042 -0.000000088 37 1 -0.000000065 -0.000000618 -0.000000228 38 1 -0.000000217 -0.000001185 -0.000000499 39 1 -0.000000556 -0.000001064 -0.000000785 40 1 -0.000000400 -0.000000504 -0.000000511 41 1 -0.000000150 0.000000177 -0.000000049 42 1 0.000000117 0.000001073 0.000000370 43 1 0.000000327 0.000001252 0.000000627 44 1 0.000000470 0.000000347 0.000000533 45 1 0.000000320 -0.000000021 0.000000314 46 1 -0.000000475 0.000000479 -0.000000276 47 1 -0.000000495 0.000000858 -0.000000187 48 1 -0.000000405 0.000000877 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000072 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 148 DE= -5.91D-12 DEPred=-5.18D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00292 0.00365 0.00414 0.00653 Eigenvalues --- 0.00866 0.01013 0.01187 0.01602 0.01663 Eigenvalues --- 0.01823 0.01967 0.02082 0.02121 0.02136 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02370 0.02469 Eigenvalues --- 0.02515 0.02780 0.03124 0.03313 0.04383 Eigenvalues --- 0.04749 0.05066 0.05189 0.05485 0.05542 Eigenvalues --- 0.05615 0.05977 0.06740 0.06792 0.07297 Eigenvalues --- 0.08308 0.08519 0.08695 0.09607 0.12625 Eigenvalues --- 0.15332 0.15742 0.15748 0.15830 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16030 0.16076 0.16226 0.17275 0.18072 Eigenvalues --- 0.19113 0.19452 0.21347 0.22030 0.22225 Eigenvalues --- 0.22768 0.22961 0.23223 0.23263 0.23727 Eigenvalues --- 0.24137 0.24261 0.24531 0.24811 0.24999 Eigenvalues --- 0.25064 0.25249 0.25789 0.26230 0.26928 Eigenvalues --- 0.28493 0.29256 0.29567 0.30252 0.31501 Eigenvalues --- 0.32578 0.33276 0.34184 0.34588 0.34670 Eigenvalues --- 0.34734 0.34948 0.35103 0.35204 0.35505 Eigenvalues --- 0.35546 0.35579 0.35601 0.35609 0.35710 Eigenvalues --- 0.35854 0.36015 0.36095 0.36399 0.36596 Eigenvalues --- 0.38764 0.40609 0.41616 0.42747 0.43356 Eigenvalues --- 0.43455 0.44158 0.45976 0.46128 0.46694 Eigenvalues --- 0.47264 0.47332 0.47544 0.47966 0.48442 Eigenvalues --- 0.48714 0.48757 0.50654 0.52088 0.52282 Eigenvalues --- 0.52908 0.53466 0.54607 0.55636 0.60164 Eigenvalues --- 0.64341 0.67114 1.31549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.05619358D-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= 2.44467000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.852279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926591 6.672196 2 9 0 -1.993576 10.817243 2.821830 3 9 0 2.363539 9.382180 -0.058464 4 8 0 1.085030 8.419791 4.465497 5 7 0 1.126393 11.195086 5.090716 6 7 0 2.138376 10.916533 5.943550 7 7 0 2.709313 12.614137 4.570789 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767687 4.254631 11.992274 10 6 0 3.059559 11.790699 5.592818 11 6 0 1.488257 12.206436 4.283107 12 6 0 -0.102288 10.427908 5.114147 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366101 7.115846 3.443472 16 6 0 -1.476984 7.878973 5.802320 17 6 0 -2.193308 7.229892 8.033600 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984734 4.723063 11.280293 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114403 6.372625 10.060454 22 6 0 0.817949 5.811161 10.914695 23 6 0 2.013823 5.303020 10.398437 24 6 0 2.264753 5.363711 9.025168 25 6 0 1.323238 5.924347 8.178953 26 6 0 0.067496 9.650291 2.727965 27 6 0 1.176735 9.297963 1.963411 28 6 0 1.279853 9.738287 0.655709 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796427 10.886762 0.807890 31 6 0 -0.896779 10.445716 2.113908 32 1 0 4.015564 11.841459 6.094859 33 1 0 0.838741 12.610030 3.519910 34 1 0 0.919198 7.979472 5.321642 35 1 0 -2.207797 8.972050 4.139020 36 1 0 -2.743524 7.004417 8.934288 37 1 0 -1.027627 6.783536 10.475237 38 1 0 0.628497 5.771640 11.980928 39 1 0 3.192423 4.969889 8.626566 40 1 0 1.512505 5.966281 7.113624 41 1 0 1.953117 8.681990 2.395792 42 1 0 0.435093 10.851226 -0.970229 43 1 0 -1.586105 11.502914 0.395109 44 1 0 -0.929100 11.081864 4.838013 45 1 0 -0.242573 10.104486 6.144840 46 1 0 -0.482463 6.499394 3.616567 47 1 0 -2.255735 6.510062 3.627332 48 1 0 -1.374956 7.425216 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479506 3.876186 5.597429 2.845148 0.000000 6 N 5.970050 5.179577 6.199122 3.086729 1.352415 7 N 7.663375 5.329620 5.656420 4.499101 2.188530 8 N 2.551466 5.245292 7.418376 2.767775 4.372240 9 N 9.342497 12.663217 13.171320 9.010970 10.137941 10 C 7.248508 5.844670 6.182426 4.066035 2.084225 11 C 6.630732 4.023475 5.252788 3.812419 1.343877 12 C 4.117060 2.997210 5.824925 2.421364 1.448712 13 C 4.044889 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698398 3.805326 5.595538 2.958522 5.056297 16 C 1.734964 4.217062 7.166452 2.939982 4.275577 17 C 1.718592 6.330208 9.533032 4.989461 5.950105 18 C 2.540229 6.337081 8.792239 4.087017 5.351446 19 C 8.188027 11.552844 12.274391 7.982238 9.146112 20 C 3.985085 7.619671 9.494323 4.760997 6.050216 21 C 4.700176 8.699632 10.843898 6.077259 7.035197 22 C 6.072748 9.922701 11.642648 6.961928 7.937287 23 C 6.758696 10.191707 11.229810 6.765848 7.979717 24 C 6.291633 9.292781 9.933289 5.614443 7.126058 25 C 4.977398 7.977497 8.994102 4.480373 6.112008 26 C 5.272503 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921647 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676434 32 H 8.034960 6.918923 6.829394 4.790685 3.126245 33 H 6.814264 3.423949 5.054580 4.302661 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846437 2.277195 6.219661 3.354741 4.118791 36 H 2.454006 7.243080 10.611571 6.052372 6.878300 37 H 4.423932 8.705084 11.367138 6.577053 7.286607 38 H 6.769690 10.780652 12.688315 7.981406 8.782750 39 H 7.115332 9.735558 9.776763 5.801502 7.451428 40 H 4.919006 7.365049 7.989460 3.635248 5.619754 41 H 6.570230 4.507461 2.584973 2.259646 3.776471 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185137 2.295240 6.140512 3.358886 2.074062 45 H 3.535594 3.823144 6.767165 2.724136 2.043197 46 H 4.195033 4.643156 5.469556 2.620237 5.177939 47 H 3.434895 4.389689 6.570528 3.938311 5.960682 48 H 4.593036 3.474043 4.882171 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144542 11.228532 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911952 0.000000 11 C 2.200812 1.319075 5.662724 11.307442 2.087384 12 C 2.438696 3.602767 3.364973 10.019715 3.476148 13 C 3.302529 4.417279 2.968439 10.002866 4.296660 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936213 3.180528 10.374215 6.786782 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059960 8.063302 2.302774 7.749628 7.372313 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219258 10.361580 6.488546 1.157307 9.072180 20 C 5.629150 7.863275 2.467350 5.383864 6.848492 21 C 6.532305 8.778739 3.729626 4.825811 7.706448 22 C 7.247112 9.492254 4.874525 3.504984 8.312766 23 C 7.167500 9.375373 5.086740 2.591423 8.141101 24 C 6.351863 8.521021 4.254074 3.506078 7.329319 25 C 5.530225 7.726146 2.875812 4.827494 6.642062 26 C 4.028883 4.377165 4.428328 11.341604 4.662742 27 C 4.402957 4.488231 5.190650 11.520691 4.788669 28 C 5.485124 5.063765 6.536613 12.836569 5.635139 29 C 6.175029 5.519187 7.206667 13.918823 6.306758 30 C 5.915146 5.425259 6.682980 13.780665 6.211382 31 C 4.909174 4.872598 5.357297 12.556627 5.437316 32 H 2.098146 2.150840 6.352814 9.612539 1.081002 33 H 3.229708 2.145554 6.158303 12.254483 3.146472 34 H 3.240292 5.024780 1.926592 8.153874 4.379514 35 H 5.091813 6.134264 3.316793 10.937735 6.148444 36 H 6.934127 8.957819 3.345121 7.701199 8.231021 37 H 6.902276 9.100722 4.065605 5.629547 8.100296 38 H 8.074626 10.298530 5.830890 3.486539 9.107529 39 H 6.608491 8.667020 4.894245 3.488627 7.466239 40 H 5.125015 7.217503 2.531493 5.640639 6.215310 41 H 4.196914 4.556777 4.942401 10.723182 4.594481 42 H 7.120799 6.243621 8.279354 14.921384 7.130499 43 H 6.708264 6.092761 7.438250 14.686556 6.977191 44 H 3.264806 3.956933 4.075648 10.947802 4.120872 45 H 2.523659 4.182058 2.755782 9.192142 3.748616 46 H 5.638684 6.963336 3.005659 9.656873 6.667039 47 H 6.640035 7.924742 3.473642 10.551817 7.746007 48 H 6.091835 6.952071 4.187241 11.338770 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526550 1.506891 2.481697 17 C 7.237825 4.808626 4.825705 3.916773 4.665464 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353788 8.949655 8.925089 8.920533 9.277443 20 C 7.387542 5.362555 5.286355 4.937425 5.489190 21 C 8.365381 6.396204 6.523604 6.143407 6.775217 22 C 9.237251 7.470445 7.587997 7.340625 7.892494 23 C 9.237458 7.659382 7.622368 7.539139 7.942403 24 C 8.361397 6.822394 6.598009 6.600065 6.885377 25 C 7.393881 5.630917 5.346549 5.240361 5.574674 26 C 3.312235 2.515428 1.525467 2.537262 2.998427 27 C 3.733263 3.583269 2.536151 3.621078 3.663091 28 C 4.392404 4.718428 3.805988 4.763874 4.652945 29 C 4.696468 5.075807 4.348174 5.118548 5.093227 30 C 4.363308 4.385912 3.844229 4.417130 4.635798 31 C 3.673412 3.103702 2.557324 3.122599 3.616080 32 H 3.130963 4.462804 5.222111 6.635889 7.636988 33 H 1.080384 2.861605 3.594200 4.875567 5.920577 34 H 4.389716 2.661077 1.930695 2.485964 3.081552 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161033 5.769740 5.885202 4.952578 5.662047 37 H 8.606973 6.548205 6.812028 6.305740 7.047745 38 H 10.069867 8.328719 8.547216 8.269708 8.869807 39 H 8.610309 7.278886 6.939978 7.076448 7.228397 40 H 6.852149 5.148940 4.634699 4.618814 4.803946 41 H 4.024894 3.829148 2.732845 3.865114 3.816759 42 H 5.526598 6.122712 5.430973 6.168527 6.056246 43 H 5.006314 5.062279 4.689683 5.088592 5.346708 44 H 2.723270 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176824 2.736656 4.182305 46 H 6.074401 4.221434 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217959 7.963216 12.726334 9.094280 31 C 4.530914 6.860412 6.611953 11.482051 7.765375 32 H 6.779009 7.973415 7.071314 8.866955 7.150492 33 H 5.740634 7.649354 7.230129 11.270895 8.083605 34 H 2.445984 4.195745 3.181162 7.097617 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401413 40 H 3.783512 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639224 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773481 8.659131 13.614190 9.865133 44 H 3.389480 5.162140 5.012133 9.861816 6.124745 45 H 2.567878 3.954248 3.546388 8.108520 4.479404 46 H 2.769445 4.792786 4.198935 8.597063 5.102481 47 H 2.685320 4.465115 4.391717 9.445830 5.586989 48 H 3.436884 5.698996 5.407389 10.257706 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928270 6.721072 27 C 8.705558 9.613117 9.370697 8.156625 7.073593 28 C 10.085676 10.994656 10.729914 9.494987 8.434881 29 C 10.841092 11.849033 11.710622 10.531141 9.390522 30 C 10.317583 11.424335 11.447894 10.363328 9.135157 31 C 8.963803 10.093227 10.176067 9.142624 7.883909 32 H 7.917747 8.355840 8.079538 7.322108 6.826733 33 H 9.088037 10.045293 10.103829 9.211434 8.163319 34 H 5.109464 5.999506 5.842555 4.729570 3.542741 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140786 1.082823 41 H 8.267699 9.061014 8.686970 7.420021 6.437879 42 H 11.917876 12.915117 12.748394 11.548525 10.429308 43 H 11.041044 12.199886 12.307102 11.269287 10.008642 44 H 7.079163 8.231559 8.542491 7.773689 6.544836 45 H 5.410661 6.504527 6.799889 6.087522 4.905399 46 H 6.455634 7.444958 7.325061 6.171704 4.940303 47 H 6.781537 7.939878 8.095304 7.133412 5.819739 48 H 7.837391 8.942276 8.944817 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441412 7.202613 7.212401 33 H 3.159438 3.675149 4.079845 4.074800 3.605340 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332935 9.145094 10.510859 11.152274 10.504642 38 H 10.048681 10.634199 12.017452 12.841766 12.370596 39 H 8.152596 8.197125 9.483148 10.611967 10.585461 40 H 5.907113 6.143090 7.482434 8.487859 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435005 5.218835 47 H 4.008404 4.724709 5.634924 5.958562 5.406878 48 H 2.672290 3.194738 3.928177 4.238164 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010019 4.969384 0.000000 35 H 2.826930 7.126643 4.785352 3.487392 0.000000 36 H 7.859426 8.783200 8.577355 5.236170 5.210872 37 H 9.129102 8.378787 9.263258 5.637369 6.806618 38 H 11.024134 9.108278 10.881021 7.021761 8.932117 39 H 9.440389 7.369231 9.486280 5.014744 8.081939 40 H 7.132121 6.466908 7.583413 2.759738 5.632368 41 H 3.363346 5.283845 4.234970 3.181685 4.520640 42 H 3.383818 7.982217 4.839180 6.933178 6.051495 43 H 2.132395 7.998778 4.107307 6.554534 4.561649 44 H 2.797584 5.158134 2.682900 3.643479 2.564171 45 H 4.097905 4.599054 3.786456 2.557939 3.027843 46 H 4.243006 7.410252 6.252584 2.657548 3.060027 47 H 4.430190 8.593118 6.840829 3.887165 2.515056 48 H 3.071195 7.888897 5.748353 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818525 10.104434 7.357860 5.461424 42 H 11.090582 12.234555 13.913018 11.588419 9.506428 43 H 9.720786 11.144210 13.114236 11.544333 9.240895 44 H 6.057820 7.089684 9.035808 8.288324 6.108112 45 H 4.862737 5.513380 7.320673 6.657495 4.598215 46 H 5.800483 6.886167 8.469144 6.398769 4.061221 47 H 5.352206 6.962531 8.868294 7.552939 5.162322 48 H 6.692200 8.111073 9.929696 8.105334 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970753 4.510913 0.000000 45 H 4.571641 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388979 6.052358 4.763449 4.409807 47 H 4.893710 6.871959 5.985335 4.911933 4.828100 48 H 3.557464 5.133457 4.547523 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711645381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 -0.000020 0.000022 Rot= 1.000000 0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2360 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2836 2412. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000511 0.000000064 2 9 0.000000373 0.000000890 0.000000502 3 9 -0.000000133 0.000000521 0.000000001 4 8 -0.000000076 -0.000000022 0.000000008 5 7 0.000000456 0.000000001 0.000000276 6 7 0.000000493 -0.000000248 0.000000388 7 7 0.000000763 -0.000000163 0.000000616 8 7 -0.000000223 -0.000000058 -0.000000010 9 7 -0.000000549 -0.000001768 -0.000000990 10 6 0.000000768 -0.000000879 0.000000371 11 6 0.000000725 -0.000000169 0.000000608 12 6 0.000000284 -0.000000101 0.000000344 13 6 0.000000125 0.000000623 0.000000071 14 6 -0.000000137 0.000000365 0.000000140 15 6 -0.000000288 0.000000740 -0.000000105 16 6 -0.000000147 0.000000366 0.000000016 17 6 -0.000000153 0.000000085 -0.000000109 18 6 -0.000000065 -0.000000103 -0.000000394 19 6 -0.000000298 -0.000001613 -0.000000664 20 6 -0.000000233 -0.000000518 -0.000000267 21 6 -0.000000167 -0.000000682 -0.000000416 22 6 -0.000000144 -0.000001062 -0.000000520 23 6 -0.000000496 -0.000001118 -0.000000634 24 6 -0.000000481 -0.000000963 -0.000000706 25 6 -0.000000338 -0.000000708 -0.000000486 26 6 -0.000000013 0.000000484 0.000000278 27 6 0.000000034 0.000000415 0.000000007 28 6 -0.000000068 0.000000606 0.000000286 29 6 0.000000093 0.000000945 0.000000274 30 6 0.000000275 0.000001021 0.000000398 31 6 0.000000108 0.000000854 0.000000565 32 1 0.000000726 -0.000000810 0.000000326 33 1 0.000000698 0.000000229 0.000000634 34 1 -0.000000086 -0.000000146 -0.000000122 35 1 -0.000000062 0.000000749 0.000000194 36 1 -0.000000082 0.000000020 -0.000000076 37 1 -0.000000084 -0.000000555 -0.000000210 38 1 -0.000000177 -0.000001164 -0.000000487 39 1 -0.000000540 -0.000001132 -0.000000764 40 1 -0.000000449 -0.000000508 -0.000000504 41 1 -0.000000147 0.000000199 -0.000000089 42 1 0.000000084 0.000001071 0.000000408 43 1 0.000000304 0.000001254 0.000000609 44 1 0.000000481 0.000000384 0.000000469 45 1 0.000000403 0.000000017 0.000000306 46 1 -0.000000567 0.000000473 -0.000000321 47 1 -0.000000554 0.000000807 -0.000000196 48 1 -0.000000400 0.000000860 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000038 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 149 DE= -4.27D-11 DEPred=-3.85D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00287 0.00353 0.00401 0.00648 Eigenvalues --- 0.00866 0.01012 0.01187 0.01601 0.01663 Eigenvalues --- 0.01823 0.01967 0.02081 0.02121 0.02136 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02262 0.02265 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02369 0.02469 Eigenvalues --- 0.02515 0.02780 0.03124 0.03313 0.04382 Eigenvalues --- 0.04750 0.05062 0.05189 0.05485 0.05543 Eigenvalues --- 0.05615 0.05976 0.06740 0.06786 0.07294 Eigenvalues --- 0.08300 0.08518 0.08690 0.09604 0.12619 Eigenvalues --- 0.15331 0.15733 0.15748 0.15827 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16029 0.16074 0.16226 0.17275 0.18068 Eigenvalues --- 0.19112 0.19453 0.21339 0.22030 0.22220 Eigenvalues --- 0.22767 0.22946 0.23220 0.23260 0.23727 Eigenvalues --- 0.24137 0.24252 0.24534 0.24812 0.24999 Eigenvalues --- 0.25065 0.25250 0.25789 0.26229 0.26930 Eigenvalues --- 0.28476 0.29256 0.29565 0.30251 0.31468 Eigenvalues --- 0.32574 0.33275 0.34185 0.34587 0.34670 Eigenvalues --- 0.34734 0.34947 0.35105 0.35193 0.35503 Eigenvalues --- 0.35546 0.35579 0.35601 0.35609 0.35709 Eigenvalues --- 0.35853 0.36014 0.36091 0.36397 0.36596 Eigenvalues --- 0.38761 0.40606 0.41610 0.42747 0.43354 Eigenvalues --- 0.43456 0.44149 0.45979 0.46133 0.46685 Eigenvalues --- 0.47264 0.47329 0.47544 0.47957 0.48429 Eigenvalues --- 0.48697 0.48732 0.50629 0.52058 0.52285 Eigenvalues --- 0.52902 0.53396 0.54525 0.55637 0.60141 Eigenvalues --- 0.64322 0.67117 1.31528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.36720787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43455793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00000 0.00000 0.00000 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84483 D7 -2.94322 0.00000 0.00000 0.00001 0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 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0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.459364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926603 6.672200 2 9 0 -1.993579 10.817238 2.821827 3 9 0 2.363543 9.382186 -0.058461 4 8 0 1.085032 8.419798 4.465500 5 7 0 1.126386 11.195090 5.090717 6 7 0 2.138364 10.916543 5.943560 7 7 0 2.709308 12.614138 4.570790 8 7 0 -0.491439 7.381725 6.489785 9 7 0 3.767685 4.254619 11.992268 10 6 0 3.059550 11.790707 5.592826 11 6 0 1.488254 12.206435 4.283105 12 6 0 -0.102294 10.427911 5.114146 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366091 7.115841 3.443474 16 6 0 -1.476983 7.878974 5.802319 17 6 0 -2.193304 7.229903 8.033603 18 6 0 -0.873912 7.013868 7.765439 19 6 0 2.984733 4.723053 11.280288 20 6 0 0.121515 6.431385 8.682719 21 6 0 -0.114394 6.372640 10.060455 22 6 0 0.817958 5.811173 10.914695 23 6 0 2.013822 5.303013 10.398434 24 6 0 2.264744 5.363689 9.025162 25 6 0 1.323229 5.924328 8.178948 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176737 9.297967 1.963412 28 6 0 1.279856 9.738290 0.655711 29 6 0 0.315432 10.527904 0.056546 30 6 0 -0.796428 10.886759 0.807889 31 6 0 -0.896781 10.445714 2.113907 32 1 0 4.015551 11.841471 6.094872 33 1 0 0.838743 12.610024 3.519901 34 1 0 0.919198 7.979474 5.321643 35 1 0 -2.207797 8.972043 4.139015 36 1 0 -2.743519 7.004433 8.934293 37 1 0 -1.027610 6.783566 10.475240 38 1 0 0.628513 5.771664 11.980930 39 1 0 3.192406 4.969852 8.626557 40 1 0 1.512490 5.966251 7.113618 41 1 0 1.953121 8.681996 2.395795 42 1 0 0.435094 10.851226 -0.970229 43 1 0 -1.586107 11.502909 0.395106 44 1 0 -0.929107 11.081864 4.838010 45 1 0 -0.242580 10.104489 6.144839 46 1 0 -0.482452 6.499391 3.616574 47 1 0 -2.255724 6.510055 3.627331 48 1 0 -1.374942 7.425208 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798647 0.000000 5 N 5.479493 3.876186 5.597430 2.845146 0.000000 6 N 5.970034 5.179578 6.199130 3.086731 1.352415 7 N 7.663363 5.329623 5.656416 4.499095 2.188530 8 N 2.551467 5.245292 7.418375 2.767776 4.372243 9 N 9.342497 12.663219 13.171318 9.010970 10.137949 10 C 7.248493 5.844672 6.182431 4.066032 2.084225 11 C 6.630721 4.023477 5.252781 3.812412 1.343877 12 C 4.117048 2.997209 5.824925 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698405 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330203 9.533031 4.989458 5.950095 18 C 2.540229 6.337080 8.792239 4.087015 5.351443 19 C 8.188027 11.552846 12.274389 7.982238 9.146119 20 C 3.985085 7.619671 9.494322 4.760996 6.050217 21 C 4.700177 8.699628 10.843892 6.077252 7.035187 22 C 6.072748 9.922698 11.642642 6.961923 7.937280 23 C 6.758696 10.191708 11.229809 6.765848 7.979722 24 C 6.291633 9.292786 9.933292 5.614449 7.126076 25 C 4.977397 7.977502 8.994106 4.480380 6.112025 26 C 5.272499 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608277 1.357258 4.059555 3.682649 3.676434 32 H 8.034944 6.918925 6.829402 4.790683 3.126245 33 H 6.814256 3.423951 5.054565 4.302652 2.133599 34 H 4.124316 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277195 6.219660 3.354741 4.118793 36 H 2.454007 7.243075 10.611570 6.052369 6.878288 37 H 4.423933 8.705076 11.367128 6.577042 7.286586 38 H 6.769691 10.780647 12.688307 7.981397 8.782736 39 H 7.115331 9.735566 9.776771 5.801512 7.451455 40 H 4.919005 7.365057 7.989470 3.635264 5.619784 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357136 2.554438 4.505876 5.762696 5.431495 44 H 4.185125 2.295239 6.140511 3.358886 2.074062 45 H 3.535580 3.823142 6.767165 2.724136 2.043196 46 H 4.195040 4.643160 5.469559 2.620237 5.177939 47 H 3.434909 4.389691 6.570527 3.938311 5.960682 48 H 4.593043 3.474048 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426934 0.000000 9 N 9.144550 11.228538 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911959 0.000000 11 C 2.200812 1.319075 5.662725 11.307448 2.087384 12 C 2.438696 3.602768 3.364976 10.019722 3.476148 13 C 3.302530 4.417276 2.968440 10.002868 4.296659 14 C 4.614011 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936210 3.180522 10.374205 6.786781 16 C 4.724141 6.439214 1.300447 8.885829 5.993803 17 C 6.059946 8.063292 2.302774 7.749628 7.372299 18 C 5.255846 7.376196 1.381629 6.857402 6.558243 19 C 8.219266 10.361585 6.488546 1.157307 9.072185 20 C 5.629149 7.863273 2.467350 5.383863 6.848490 21 C 6.532289 8.778725 3.729624 4.825811 7.706431 22 C 7.247101 9.492243 4.874524 3.504984 8.312752 23 C 7.167505 9.375376 5.086739 2.591423 8.141104 24 C 6.351884 8.521038 4.254075 3.506078 7.329339 25 C 5.530246 7.726162 2.875813 4.827494 6.642081 26 C 4.028887 4.377163 4.428328 11.341604 4.662744 27 C 4.402964 4.488228 5.190650 11.520690 4.788672 28 C 5.485131 5.063762 6.536613 12.836568 5.635143 29 C 6.175035 5.519187 7.206667 13.918822 6.306763 30 C 5.915150 5.425261 6.682980 13.780665 6.211386 31 C 4.909177 4.872599 5.357297 12.556628 5.437319 32 H 2.098146 2.150840 6.352815 9.612546 1.081002 33 H 3.229708 2.145554 6.158305 12.254489 3.146472 34 H 3.240296 5.024777 1.926593 8.153874 4.379513 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934110 8.957806 3.345121 7.701199 8.231004 37 H 6.902248 9.100696 4.065603 5.629547 8.100266 38 H 8.074607 10.298511 5.830888 3.486540 9.107507 39 H 6.608526 8.667049 4.894245 3.488626 7.466273 40 H 5.125051 7.217531 2.531495 5.640639 6.215343 41 H 4.196921 4.556772 4.942401 10.723180 4.594483 42 H 7.120805 6.243621 8.279354 14.921384 7.130504 43 H 6.708267 6.092764 7.438250 14.686557 6.977195 44 H 3.264805 3.956935 4.075653 10.947810 4.120872 45 H 2.523656 4.182059 2.755788 9.192151 3.748614 46 H 5.638685 6.963332 3.005650 9.656858 6.667036 47 H 6.640035 7.924740 3.473636 10.551806 7.746005 48 H 6.091836 6.952067 4.187236 11.338759 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506891 2.481697 17 C 7.237816 4.808618 4.825702 3.916773 4.665467 18 C 6.683505 4.390949 4.276057 3.673052 4.351095 19 C 10.353793 8.949662 8.925090 8.920531 9.277433 20 C 7.387543 5.362557 5.286356 4.937423 5.489184 21 C 8.365371 6.396197 6.523599 6.143404 6.775214 22 C 9.237244 7.470442 7.587993 7.340623 7.892488 23 C 9.237462 7.659388 7.622369 7.539137 7.942394 24 C 8.361413 6.822408 6.598015 6.600064 6.885364 25 C 7.393896 5.630931 5.346556 5.240360 5.574663 26 C 3.312231 2.515428 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663091 28 C 4.392398 4.718428 3.805988 4.763873 4.652945 29 C 4.696464 5.075807 4.348174 5.118548 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673411 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594195 4.875566 5.920574 34 H 4.389714 2.661079 1.930696 2.485962 3.081547 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161023 5.769731 5.885198 4.952578 5.662051 37 H 8.606952 6.548190 6.812018 6.305737 7.047745 38 H 10.069853 8.328711 8.547209 8.269705 8.869803 39 H 8.610334 7.278907 6.939989 7.076448 7.228383 40 H 6.852175 5.148964 4.634712 4.618814 4.803930 41 H 4.024886 3.829149 2.732846 3.865114 3.816758 42 H 5.526595 6.122712 5.430972 6.168527 6.056248 43 H 5.006314 5.062278 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182304 46 H 6.074397 4.221434 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763083 10.292238 6.769296 27 C 4.877805 7.244397 6.563976 10.535789 7.381048 28 C 6.127381 8.531597 7.912612 11.871851 8.758438 29 C 6.575979 8.989105 8.555117 12.914869 9.551436 30 C 5.869775 8.217956 7.963215 12.726334 9.094280 31 C 4.530913 6.860409 6.611951 11.482052 7.765375 32 H 6.779004 7.973400 7.071307 8.866961 7.150489 33 H 5.740633 7.649348 7.230128 11.270901 8.083606 34 H 2.445984 4.195743 3.181160 7.097617 3.785460 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781189 6.924265 42 H 7.639223 10.054424 9.630717 13.933066 10.621333 43 H 6.510205 8.773477 8.659129 13.614192 9.865133 44 H 3.389479 5.162133 5.012133 9.861824 6.124749 45 H 2.567876 3.954238 3.546387 8.108529 4.479408 46 H 2.769445 4.792787 4.198930 8.597049 5.102472 47 H 2.685321 4.465122 4.391716 9.445820 5.586985 48 H 3.436884 5.698999 5.407386 10.257696 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073289 9.029014 7.928275 6.721078 27 C 8.705553 9.613112 9.370696 8.156630 7.073598 28 C 10.085670 10.994651 10.729913 9.494991 8.434885 29 C 10.841087 11.849029 11.710622 10.531145 9.390526 30 C 10.317578 11.424331 11.447894 10.363332 9.135162 31 C 8.963798 10.093224 10.176068 9.142628 7.883914 32 H 7.917727 8.355824 8.079541 7.322129 6.826752 33 H 9.088030 10.045288 10.103833 9.211447 8.163332 34 H 5.109458 5.999501 5.842555 4.729575 3.542748 35 H 6.797256 8.065739 8.394294 7.543095 6.170719 36 H 2.929112 4.246172 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686969 7.420025 6.437884 42 H 11.917871 12.915112 12.748393 11.548529 10.429312 43 H 11.041040 12.199883 12.307102 11.269292 10.008646 44 H 7.079158 8.231557 8.542498 7.773703 6.544850 45 H 5.410654 6.504524 6.799897 6.087538 4.905416 46 H 6.455628 7.444950 7.325048 6.171688 4.940288 47 H 6.781538 7.939876 8.095295 7.133398 5.819725 48 H 7.837388 8.942270 8.944807 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621142 6.441419 7.202619 7.212407 33 H 3.159430 3.675136 4.079831 4.074789 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029279 9.214232 37 H 8.332925 9.145085 10.510849 11.152265 10.504633 38 H 10.048674 10.634191 12.017444 12.841759 12.370590 39 H 8.152604 8.197133 9.483156 10.611975 10.585469 40 H 5.907124 6.143100 7.482444 8.487868 8.324946 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037022 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969381 0.000000 35 H 2.826929 7.126644 4.785355 3.487392 0.000000 36 H 7.859422 8.783181 8.577348 5.236167 5.210872 37 H 9.129093 8.378753 9.263242 5.637360 6.806616 38 H 11.024128 9.108252 10.881010 7.021754 8.932117 39 H 9.440398 7.369270 9.486301 5.014754 8.081940 40 H 7.132130 6.466944 7.583434 2.759753 5.632370 41 H 3.363346 5.283850 4.234957 3.181685 4.520639 42 H 3.383818 7.982225 4.839170 6.933178 6.051493 43 H 2.132396 7.998784 4.107304 6.554534 4.561648 44 H 2.797582 5.158134 2.682905 3.643481 2.564174 45 H 4.097904 4.599052 3.786458 2.557942 3.027844 46 H 4.243010 7.410250 6.252579 2.657542 3.060027 47 H 4.430191 8.593116 6.840826 3.887161 2.515055 48 H 3.071198 7.888896 5.748349 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104426 7.357869 5.461436 42 H 11.090579 12.234546 13.913011 11.588426 9.506437 43 H 9.720782 11.144201 13.114230 11.544341 9.240903 44 H 6.057811 7.089671 9.035802 8.288344 6.108133 45 H 4.862726 5.513364 7.320665 6.657518 4.598241 46 H 5.800485 6.886164 8.469137 6.398750 4.061200 47 H 5.352215 6.962538 8.868295 7.552920 5.162301 48 H 6.692204 8.111072 9.929692 8.105319 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388984 6.052363 4.763451 4.409806 47 H 4.893709 6.871959 5.985337 4.911934 4.828100 48 H 3.557460 5.133459 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713865375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000006 -0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000000401 0.000000082 2 9 0.000000318 0.000000925 0.000000519 3 9 -0.000000153 0.000000523 0.000000031 4 8 -0.000000076 0.000000023 -0.000000055 5 7 0.000000569 -0.000000037 0.000000393 6 7 0.000000564 -0.000000532 0.000000301 7 7 0.000000685 -0.000000371 0.000000590 8 7 -0.000000096 0.000000103 -0.000000308 9 7 -0.000000567 -0.000001752 -0.000000991 10 6 0.000000645 -0.000000549 0.000000358 11 6 0.000000747 0.000000033 0.000000557 12 6 0.000000371 0.000000133 0.000000357 13 6 0.000000021 0.000000222 0.000000117 14 6 -0.000000117 0.000000540 0.000000140 15 6 -0.000000406 0.000000721 -0.000000103 16 6 -0.000000241 0.000000364 -0.000000126 17 6 -0.000000243 0.000000085 -0.000000080 18 6 -0.000000237 -0.000000208 -0.000000005 19 6 -0.000000241 -0.000001649 -0.000000630 20 6 -0.000000215 -0.000000518 -0.000000279 21 6 -0.000000213 -0.000000694 -0.000000329 22 6 -0.000000343 -0.000001005 -0.000000495 23 6 -0.000000387 -0.000001162 -0.000000708 24 6 -0.000000387 -0.000000977 -0.000000688 25 6 -0.000000356 -0.000000645 -0.000000531 26 6 0.000000075 0.000000540 0.000000211 27 6 -0.000000048 0.000000413 0.000000086 28 6 -0.000000014 0.000000613 0.000000137 29 6 0.000000082 0.000000927 0.000000347 30 6 0.000000203 0.000001021 0.000000493 31 6 0.000000198 0.000000838 0.000000375 32 1 0.000000715 -0.000000872 0.000000347 33 1 0.000000705 0.000000235 0.000000683 34 1 -0.000000108 -0.000000087 -0.000000138 35 1 0.000000037 0.000000717 0.000000227 36 1 -0.000000088 0.000000022 -0.000000090 37 1 -0.000000062 -0.000000623 -0.000000232 38 1 -0.000000196 -0.000001212 -0.000000458 39 1 -0.000000505 -0.000001084 -0.000000764 40 1 -0.000000407 -0.000000484 -0.000000522 41 1 -0.000000147 0.000000181 -0.000000066 42 1 0.000000102 0.000001073 0.000000386 43 1 0.000000322 0.000001257 0.000000622 44 1 0.000000476 0.000000375 0.000000501 45 1 0.000000357 -0.000000001 0.000000330 46 1 -0.000000513 0.000000470 -0.000000302 47 1 -0.000000511 0.000000838 -0.000000196 48 1 -0.000000402 0.000000868 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000065 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 150 DE= 4.73D-11 DEPred=-3.46D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00295 0.00376 0.00453 0.00690 Eigenvalues --- 0.00867 0.01022 0.01187 0.01616 0.01662 Eigenvalues --- 0.01824 0.01967 0.02088 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02385 0.02471 Eigenvalues --- 0.02517 0.02780 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05087 0.05192 0.05484 0.05544 Eigenvalues --- 0.05615 0.05981 0.06741 0.06803 0.07322 Eigenvalues --- 0.08218 0.08512 0.08670 0.09594 0.12610 Eigenvalues --- 0.15330 0.15714 0.15748 0.15821 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16066 0.16225 0.17277 0.18054 Eigenvalues --- 0.19109 0.19452 0.21364 0.22030 0.22213 Eigenvalues --- 0.22777 0.22950 0.23225 0.23261 0.23728 Eigenvalues --- 0.24139 0.24228 0.24549 0.24823 0.24999 Eigenvalues --- 0.25069 0.25255 0.25789 0.26229 0.26926 Eigenvalues --- 0.28450 0.29253 0.29570 0.30245 0.31369 Eigenvalues --- 0.32574 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34948 0.35097 0.35176 0.35502 Eigenvalues --- 0.35545 0.35578 0.35601 0.35610 0.35703 Eigenvalues --- 0.35853 0.36012 0.36082 0.36397 0.36596 Eigenvalues --- 0.38744 0.40609 0.41546 0.42745 0.43324 Eigenvalues --- 0.43456 0.44079 0.45964 0.46122 0.46664 Eigenvalues --- 0.47265 0.47331 0.47548 0.47953 0.48429 Eigenvalues --- 0.48681 0.48724 0.50566 0.52012 0.52277 Eigenvalues --- 0.52893 0.53285 0.54412 0.55637 0.60086 Eigenvalues --- 0.64316 0.67107 1.31388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.98809061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44393945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.962804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926572 6.672190 2 9 0 -1.993569 10.817255 2.821839 3 9 0 2.363527 9.382170 -0.058472 4 8 0 1.085027 8.419781 4.465491 5 7 0 1.126406 11.195077 5.090713 6 7 0 2.138396 10.916515 5.943536 7 7 0 2.709323 12.614129 4.570783 8 7 0 -0.491441 7.381732 6.489789 9 7 0 3.767691 4.254658 11.992286 10 6 0 3.059578 11.790682 5.592802 11 6 0 1.488264 12.206434 4.283110 12 6 0 -0.102278 10.427903 5.114150 13 6 0 -0.055352 9.191505 4.177612 14 6 0 -1.350363 8.337804 4.372578 15 6 0 -1.366114 7.115852 3.443469 16 6 0 -1.476987 7.878972 5.802320 17 6 0 -2.193315 7.229873 8.033593 18 6 0 -0.873917 7.013860 7.765438 19 6 0 2.984737 4.723084 11.280302 20 6 0 0.121511 6.431386 8.682721 21 6 0 -0.114422 6.372598 10.060451 22 6 0 0.817933 5.811140 10.914695 23 6 0 2.013825 5.303034 10.398444 24 6 0 2.264770 5.363753 9.025179 25 6 0 1.323253 5.924382 8.178961 26 6 0 0.067495 9.650291 2.727966 27 6 0 1.176730 9.297957 1.963407 28 6 0 1.279846 9.738282 0.655705 29 6 0 0.315427 10.527906 0.056547 30 6 0 -0.796426 10.886770 0.807896 31 6 0 -0.896777 10.445722 2.113913 32 1 0 4.015587 11.841435 6.094834 33 1 0 0.838742 12.610036 3.519923 34 1 0 0.919197 7.979466 5.321639 35 1 0 -2.207797 8.972059 4.139025 36 1 0 -2.743534 7.004390 8.934278 37 1 0 -1.027660 6.783481 10.475230 38 1 0 0.628468 5.771597 11.980925 39 1 0 3.192453 4.969958 8.626581 40 1 0 1.512533 5.966336 7.113635 41 1 0 1.953110 8.681978 2.395785 42 1 0 0.435088 10.851229 -0.970227 43 1 0 -1.586102 11.502928 0.395118 44 1 0 -0.929089 11.081862 4.838021 45 1 0 -0.242559 10.104479 6.144842 46 1 0 -0.482478 6.499395 3.616560 47 1 0 -2.255750 6.510073 3.627330 48 1 0 -1.374971 7.425226 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649287 4.234056 4.798645 0.000000 5 N 5.479525 3.876182 5.597429 2.845151 0.000000 6 N 5.970074 5.179573 6.199112 3.086726 1.352415 7 N 7.663395 5.329612 5.656425 4.499109 2.188530 8 N 2.551466 5.245289 7.418377 2.767775 4.372235 9 N 9.342498 12.663210 13.171326 9.010970 10.137924 10 C 7.248531 5.844664 6.182420 4.066037 2.084225 11 C 6.630749 4.023468 5.252798 3.812427 1.343877 12 C 4.117077 2.997210 5.824926 2.421365 1.448712 13 C 4.044896 2.870169 4.881776 1.406733 2.498922 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698386 3.805326 5.595535 2.958522 5.056297 16 C 1.734964 4.217064 7.166451 2.939983 4.275580 17 C 1.718592 6.330212 9.533033 4.989465 5.950120 18 C 2.540229 6.337082 8.792241 4.087019 5.351450 19 C 8.188028 11.552838 12.274396 7.982238 9.146098 20 C 3.985085 7.619668 9.494325 4.760998 6.050213 21 C 4.700175 8.699637 10.843909 6.077270 7.035215 22 C 6.072747 9.922704 11.642659 6.961938 7.937298 23 C 6.758697 10.191702 11.229815 6.765848 7.979705 24 C 6.291635 9.292769 9.933284 5.614432 7.126025 25 C 4.977400 7.977485 8.994097 4.480360 6.111976 26 C 5.272507 2.370360 3.620481 2.359771 3.015001 27 C 6.427278 3.618835 2.345969 2.653305 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670663 29 C 7.834296 3.614143 2.349607 4.947248 5.142532 30 C 6.921650 2.343918 3.605512 4.796239 4.704770 31 C 5.608287 1.357258 4.059555 3.682649 3.676430 32 H 8.034985 6.918916 6.829383 4.790685 3.126245 33 H 6.814276 3.423941 5.054602 4.302673 2.133599 34 H 4.124324 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219661 3.354741 4.118790 36 H 2.454006 7.243086 10.611572 6.052377 6.878320 37 H 4.423930 8.705097 11.367155 6.577073 7.286645 38 H 6.769688 10.780658 12.688331 7.981420 8.782773 39 H 7.115334 9.735540 9.776752 5.801482 7.451377 40 H 4.919010 7.365031 7.989445 3.635219 5.619701 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865949 4.503254 2.590041 5.990109 6.109923 43 H 7.357145 2.554438 4.505876 5.762696 5.431490 44 H 4.185152 2.295240 6.140515 3.358887 2.074061 45 H 3.535617 3.823145 6.767165 2.724135 2.043197 46 H 4.195022 4.643155 5.469551 2.620237 5.177941 47 H 3.434877 4.389689 6.570525 3.938311 5.960682 48 H 4.593025 3.474042 4.882169 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426932 0.000000 9 N 9.144524 11.228517 7.628648 0.000000 10 C 1.317482 1.358406 5.731768 9.911936 0.000000 11 C 2.200812 1.319075 5.662721 11.307427 2.087384 12 C 2.438696 3.602767 3.364965 10.019699 3.476148 13 C 3.302526 4.417281 2.968436 10.002862 4.296659 14 C 4.614011 5.899771 2.476772 10.046218 5.732268 15 C 5.742557 6.936215 3.180536 10.374230 6.786782 16 C 4.724150 6.439223 1.300447 8.885831 5.993813 17 C 6.059982 8.063320 2.302774 7.749628 7.372335 18 C 5.255861 7.376208 1.381629 6.857402 6.558259 19 C 8.219243 10.361568 6.488547 1.157307 9.072167 20 C 5.629151 7.863276 2.467351 5.383864 6.848495 21 C 6.532332 8.778765 3.729628 4.825811 7.706478 22 C 7.247130 9.492273 4.874527 3.504984 8.312788 23 C 7.167488 9.375365 5.086740 2.591423 8.141092 24 C 6.351823 8.520987 4.254074 3.506079 7.329280 25 C 5.530188 7.726115 2.875811 4.827494 6.642027 26 C 4.028876 4.377165 4.428327 11.341602 4.662737 27 C 4.402949 4.488235 5.190650 11.520693 4.788664 28 C 5.485115 5.063767 6.536613 12.836571 5.635132 29 C 6.175020 5.519184 7.206667 13.918823 6.306749 30 C 5.915138 5.425253 6.682979 13.780662 6.211373 31 C 4.909168 4.872593 5.357296 12.556623 5.437309 32 H 2.098146 2.150840 6.352814 9.612522 1.081002 33 H 3.229708 2.145554 6.158300 12.254470 3.146472 34 H 3.240286 5.024782 1.926593 8.153873 4.379512 35 H 5.091813 6.134262 3.316792 10.937734 6.148443 36 H 6.934154 8.957841 3.345121 7.701201 8.231049 37 H 6.902328 9.100769 4.065609 5.629546 8.100351 38 H 8.074660 10.298563 5.830893 3.486539 9.107568 39 H 6.608427 8.666964 4.894243 3.488627 7.466174 40 H 5.124949 7.217448 2.531490 5.640639 6.215246 41 H 4.196906 4.556785 4.942402 10.723185 4.594478 42 H 7.120789 6.243618 8.279354 14.921386 7.130489 43 H 6.708256 6.092752 7.438249 14.686552 6.977182 44 H 3.264807 3.956931 4.075639 10.947784 4.120872 45 H 2.523662 4.182059 2.755772 9.192122 3.748618 46 H 5.638683 6.963341 3.005669 9.656893 6.667040 47 H 6.640034 7.924744 3.473650 10.551835 7.746007 48 H 6.091832 6.952072 4.187248 11.338786 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388758 1.551769 0.000000 14 C 4.799177 2.544830 1.563288 0.000000 15 C 5.896312 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976651 2.526551 1.506891 2.481697 17 C 7.237838 4.808637 4.825710 3.916773 4.665458 18 C 6.683512 4.390951 4.276059 3.673054 4.351100 19 C 10.353775 8.949640 8.925085 8.920535 9.277457 20 C 7.387541 5.362549 5.286355 4.937426 5.489197 21 C 8.365400 6.396214 6.523613 6.143410 6.775220 22 C 9.237264 7.470450 7.588003 7.340629 7.892499 23 C 9.237448 7.659370 7.622365 7.539141 7.942416 24 C 8.361367 6.822366 6.597996 6.600065 6.885394 25 C 7.393853 5.630889 5.346535 5.240360 5.574691 26 C 3.312239 2.515428 1.525467 2.537261 2.998426 27 C 3.733271 3.583270 2.536151 3.621077 3.663089 28 C 4.392411 4.718429 3.805988 4.763873 4.652942 29 C 4.696471 5.075808 4.348174 5.118548 5.093224 30 C 4.363306 4.385912 3.844229 4.417130 4.635797 31 C 3.673410 3.103702 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222109 6.635889 7.636988 33 H 1.080384 2.861605 3.594206 4.875569 5.920582 34 H 4.389719 2.661073 1.930695 2.485966 3.081558 35 H 4.913533 2.739263 2.163947 1.091797 2.153540 36 H 8.161050 5.769754 5.885207 4.952577 5.662039 37 H 8.607011 6.548231 6.812045 6.305745 7.047743 38 H 10.069892 8.328732 8.547226 8.269712 8.869810 39 H 8.610260 7.278846 6.939959 7.076447 7.228419 40 H 6.852100 5.148897 4.634675 4.618812 4.803969 41 H 4.024906 3.829149 2.732845 3.865113 3.816758 42 H 5.526601 6.122713 5.430973 6.168526 6.056244 43 H 5.006309 5.062279 4.689683 5.088592 5.346706 44 H 2.723267 1.089737 2.184722 2.814954 4.226701 45 H 3.298485 1.089316 2.176824 2.736657 4.182306 46 H 6.074406 4.221434 2.782925 2.168994 1.091234 47 H 6.848081 4.711420 3.512070 2.171571 1.091891 48 H 5.883476 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717779 3.027354 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265993 1.434115 2.792442 24 C 5.542012 4.933576 3.763132 2.452426 2.418817 25 C 4.160552 3.753889 2.487071 3.717790 1.398217 26 C 3.869709 6.254548 5.763085 10.292236 6.769297 27 C 4.877805 7.244401 6.563979 10.535791 7.381050 28 C 6.127381 8.531600 7.912615 11.871854 8.758441 29 C 6.575979 8.989109 8.555119 12.914870 9.551438 30 C 5.869777 8.217962 7.963217 12.726332 9.094280 31 C 4.530915 6.860416 6.611954 11.482048 7.765374 32 H 6.779015 7.973441 7.071326 8.866942 7.150498 33 H 5.740636 7.649363 7.230131 11.270883 8.083602 34 H 2.445987 4.195750 3.181165 7.097616 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489728 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581779 2.158160 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021959 2.686503 4.590662 2.147846 41 H 4.900496 7.147470 6.293479 9.781194 6.924268 42 H 7.639223 10.054427 9.630719 13.933067 10.621335 43 H 6.510206 8.773483 8.659131 13.614187 9.865133 44 H 3.389479 5.162148 5.012131 9.861799 6.124737 45 H 2.567881 3.954262 3.546388 8.108502 4.479396 46 H 2.769445 4.792781 4.198939 8.597082 5.102492 47 H 2.685319 4.465105 4.391719 9.445847 5.586997 48 H 3.436883 5.698991 5.407392 10.257721 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033785 9.073300 9.029013 7.928260 6.721062 27 C 8.705569 9.613126 9.370699 8.156618 7.073584 28 C 10.085686 10.994666 10.729916 9.494981 8.434874 29 C 10.841100 11.849041 11.710623 10.531134 9.390514 30 C 10.317590 11.424341 11.447892 10.363319 9.135148 31 C 8.963810 10.093232 10.176065 9.142613 7.883898 32 H 7.917782 8.355867 8.079530 7.322066 6.826696 33 H 9.088051 10.045302 10.103819 9.211407 8.163294 34 H 5.109475 5.999514 5.842555 4.729559 3.542728 35 H 6.797257 8.065739 8.394293 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140786 1.082823 41 H 8.267710 9.061025 8.686973 7.420014 6.437871 42 H 11.917885 12.915125 12.748395 11.548518 10.429301 43 H 11.041051 12.199891 12.307099 11.269278 10.008633 44 H 7.079169 8.231559 8.542476 7.773660 6.544809 45 H 5.410670 6.504529 6.799873 6.087489 4.905366 46 H 6.455640 7.444968 7.325078 6.171727 4.940325 47 H 6.781536 7.939881 8.095319 7.133437 5.819763 48 H 7.837395 8.942282 8.944829 7.837698 6.554652 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632437 5.621128 6.441401 7.202601 7.212390 33 H 3.159448 3.675166 4.079863 4.074812 3.605345 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308966 8.319974 9.601902 10.029283 9.214238 37 H 8.332951 9.145111 10.510875 11.152290 10.504656 38 H 10.048692 10.634213 12.017466 12.841778 12.370606 39 H 8.152579 8.197110 9.483135 10.611953 10.585446 40 H 5.907093 6.143071 7.482418 8.487843 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971739 4.037025 45 H 3.460847 4.488793 5.708103 6.128456 5.422338 46 H 3.319671 3.649361 4.728936 5.435002 5.218832 47 H 4.008403 4.724708 5.634921 5.958560 5.406877 48 H 2.672289 3.194737 3.928175 4.238162 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475112 0.000000 33 H 3.110168 4.160921 0.000000 34 H 4.435052 5.010017 4.969390 0.000000 35 H 2.826930 7.126642 4.785349 3.487393 0.000000 36 H 7.859431 8.783232 8.577366 5.236175 5.210871 37 H 9.129116 8.378849 9.263288 5.637387 6.806621 38 H 11.024143 9.108325 10.881040 7.021773 8.932119 39 H 9.440373 7.369158 9.486238 5.014726 8.081935 40 H 7.132103 6.466841 7.583371 2.759708 5.632364 41 H 3.363346 5.283839 4.234990 3.181685 4.520639 42 H 3.383818 7.982204 4.839193 6.933179 6.051495 43 H 2.132395 7.998767 4.107306 6.554534 4.561649 44 H 2.797585 5.158134 2.682895 3.643475 2.564169 45 H 4.097906 4.599057 3.786454 2.557933 3.027844 46 H 4.243004 7.410252 6.252591 2.657555 3.060027 47 H 4.430189 8.593118 6.840831 3.887170 2.515056 48 H 3.071194 7.888894 5.748359 3.758141 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744091 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818544 10.104450 7.357845 5.461404 42 H 11.090583 12.234570 13.913030 11.588406 9.506414 43 H 9.720789 11.144223 13.114244 11.544318 9.240880 44 H 6.057830 7.089705 9.035816 8.288285 6.108072 45 H 4.862755 5.513408 7.320684 6.657450 4.598166 46 H 5.800476 6.886167 8.469150 6.398798 4.061251 47 H 5.352193 6.962520 8.868292 7.552972 5.162357 48 H 6.692193 8.111072 9.929701 8.105356 5.719461 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970756 4.510915 0.000000 45 H 4.571641 7.186171 6.067957 1.770419 0.000000 46 H 3.490852 6.388975 6.052356 4.763448 4.409808 47 H 4.893708 6.871957 5.985334 4.911931 4.828101 48 H 3.557464 5.133454 4.547521 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710801989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000015 0.000017 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3040 2474. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000000547 0.000000056 2 9 0.000000377 0.000000885 0.000000495 3 9 -0.000000124 0.000000524 -0.000000005 4 8 -0.000000077 -0.000000012 0.000000018 5 7 0.000000462 0.000000026 0.000000240 6 7 0.000000483 -0.000000187 0.000000410 7 7 0.000000765 -0.000000146 0.000000601 8 7 -0.000000182 -0.000000120 0.000000090 9 7 -0.000000554 -0.000001765 -0.000000997 10 6 0.000000762 -0.000000937 0.000000401 11 6 0.000000720 -0.000000199 0.000000619 12 6 0.000000288 -0.000000149 0.000000339 13 6 0.000000145 0.000000688 0.000000040 14 6 -0.000000144 0.000000343 0.000000124 15 6 -0.000000270 0.000000745 -0.000000105 16 6 -0.000000156 0.000000348 0.000000082 17 6 -0.000000114 0.000000077 -0.000000139 18 6 -0.000000011 -0.000000084 -0.000000488 19 6 -0.000000274 -0.000001628 -0.000000645 20 6 -0.000000237 -0.000000517 -0.000000270 21 6 -0.000000158 -0.000000660 -0.000000481 22 6 -0.000000111 -0.000001068 -0.000000511 23 6 -0.000000541 -0.000001092 -0.000000662 24 6 -0.000000487 -0.000000976 -0.000000712 25 6 -0.000000387 -0.000000712 -0.000000473 26 6 -0.000000012 0.000000474 0.000000284 27 6 0.000000027 0.000000426 0.000000007 28 6 -0.000000071 0.000000598 0.000000324 29 6 0.000000097 0.000000950 0.000000260 30 6 0.000000270 0.000001023 0.000000389 31 6 0.000000111 0.000000844 0.000000603 32 1 0.000000729 -0.000000798 0.000000326 33 1 0.000000696 0.000000225 0.000000627 34 1 -0.000000093 -0.000000155 -0.000000118 35 1 -0.000000080 0.000000748 0.000000183 36 1 -0.000000083 0.000000021 -0.000000069 37 1 -0.000000082 -0.000000541 -0.000000208 38 1 -0.000000165 -0.000001160 -0.000000477 39 1 -0.000000538 -0.000001145 -0.000000756 40 1 -0.000000455 -0.000000513 -0.000000492 41 1 -0.000000146 0.000000205 -0.000000096 42 1 0.000000080 0.000001074 0.000000407 43 1 0.000000301 0.000001255 0.000000605 44 1 0.000000472 0.000000392 0.000000464 45 1 0.000000410 0.000000014 0.000000310 46 1 -0.000000569 0.000000471 -0.000000320 47 1 -0.000000562 0.000000800 -0.000000196 48 1 -0.000000398 0.000000862 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000536 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 0.000000056 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.14D-11 DEPred=-2.96D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00295 0.00376 0.00453 0.00690 Eigenvalues --- 0.00867 0.01022 0.01187 0.01616 0.01662 Eigenvalues --- 0.01824 0.01967 0.02088 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02385 0.02471 Eigenvalues --- 0.02517 0.02780 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05087 0.05192 0.05484 0.05544 Eigenvalues --- 0.05615 0.05981 0.06741 0.06803 0.07322 Eigenvalues --- 0.08218 0.08512 0.08670 0.09594 0.12610 Eigenvalues --- 0.15330 0.15714 0.15748 0.15821 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16066 0.16225 0.17277 0.18054 Eigenvalues --- 0.19109 0.19452 0.21364 0.22030 0.22213 Eigenvalues --- 0.22777 0.22950 0.23225 0.23261 0.23728 Eigenvalues --- 0.24139 0.24228 0.24549 0.24823 0.24999 Eigenvalues --- 0.25069 0.25255 0.25789 0.26229 0.26926 Eigenvalues --- 0.28450 0.29253 0.29570 0.30245 0.31369 Eigenvalues --- 0.32574 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34948 0.35097 0.35176 0.35502 Eigenvalues --- 0.35545 0.35578 0.35601 0.35610 0.35703 Eigenvalues --- 0.35853 0.36012 0.36082 0.36397 0.36596 Eigenvalues --- 0.38744 0.40609 0.41546 0.42745 0.43324 Eigenvalues --- 0.43456 0.44079 0.45964 0.46122 0.46664 Eigenvalues --- 0.47265 0.47331 0.47548 0.47953 0.48429 Eigenvalues --- 0.48681 0.48724 0.50566 0.52012 0.52277 Eigenvalues --- 0.52893 0.53285 0.54412 0.55637 0.60086 Eigenvalues --- 0.64316 0.67107 1.31388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.49554981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44393943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.292572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926592 6.672195 2 9 0 -1.993576 10.817245 2.821833 3 9 0 2.363535 9.382180 -0.058466 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126393 11.195085 5.090717 6 7 0 2.138374 10.916533 5.943554 7 7 0 2.709317 12.614131 4.570787 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767688 4.254635 11.992274 10 6 0 3.059560 11.790696 5.592819 11 6 0 1.488260 12.206432 4.283106 12 6 0 -0.102288 10.427908 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366098 7.115844 3.443472 16 6 0 -1.476985 7.878974 5.802319 17 6 0 -2.193308 7.229892 8.033599 18 6 0 -0.873914 7.013865 7.765438 19 6 0 2.984735 4.723066 11.280293 20 6 0 0.121513 6.431386 8.682719 21 6 0 -0.114405 6.372624 10.060453 22 6 0 0.817948 5.811160 10.914694 23 6 0 2.013823 5.303022 10.398437 24 6 0 2.264754 5.363714 9.025168 25 6 0 1.323238 5.924349 8.178953 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279851 9.738287 0.655708 29 6 0 0.315429 10.527906 0.056546 30 6 0 -0.796428 10.886764 0.807892 31 6 0 -0.896780 10.445718 2.113910 32 1 0 4.015564 11.841456 6.094861 33 1 0 0.838747 12.610025 3.519906 34 1 0 0.919198 7.979471 5.321641 35 1 0 -2.207797 8.972048 4.139017 36 1 0 -2.743525 7.004416 8.934287 37 1 0 -1.027630 6.783533 10.475236 38 1 0 0.628495 5.771639 11.980928 39 1 0 3.192424 4.969894 8.626566 40 1 0 1.512506 5.966284 7.113624 41 1 0 1.953116 8.681989 2.395790 42 1 0 0.435090 10.851228 -0.970228 43 1 0 -1.586106 11.502917 0.395111 44 1 0 -0.929101 11.081864 4.838014 45 1 0 -0.242573 10.104485 6.144840 46 1 0 -0.482460 6.499392 3.616570 47 1 0 -2.255733 6.510061 3.627330 48 1 0 -1.374950 7.425214 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798647 0.000000 5 N 5.479505 3.876184 5.597431 2.845147 0.000000 6 N 5.970048 5.179576 6.199128 3.086730 1.352415 7 N 7.663375 5.329619 5.656418 4.499097 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372239 9 N 9.342498 12.663215 13.171321 9.010969 10.137938 10 C 7.248506 5.844669 6.182429 4.066032 2.084225 11 C 6.630732 4.023474 5.252785 3.812414 1.343877 12 C 4.117059 2.997208 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698398 3.805330 5.595535 2.958521 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275576 17 C 1.718592 6.330206 9.533031 4.989461 5.950104 18 C 2.540229 6.337080 8.792239 4.087017 5.351445 19 C 8.188028 11.552842 12.274392 7.982237 9.146110 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699630 10.843898 6.077259 7.035197 22 C 6.072748 9.922699 11.642649 6.961928 7.937286 23 C 6.758696 10.191705 11.229811 6.765848 7.979714 24 C 6.291633 9.292779 9.933289 5.614442 7.126055 25 C 4.977398 7.977495 8.994103 4.480372 6.112005 26 C 5.272502 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704773 31 C 5.608280 1.357258 4.059555 3.682649 3.676433 32 H 8.034958 6.918922 6.829398 4.790682 3.126245 33 H 6.814265 3.423948 5.054573 4.302656 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846437 2.277196 6.219659 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052372 6.878300 37 H 4.423932 8.705083 11.367138 6.577054 7.286608 38 H 6.769690 10.780650 12.688316 7.981406 8.782749 39 H 7.115332 9.735556 9.776764 5.801500 7.451424 40 H 4.919006 7.365046 7.989460 3.635246 5.619751 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431493 44 H 4.185135 2.295238 6.140512 3.358886 2.074062 45 H 3.535594 3.823142 6.767166 2.724135 2.043196 46 H 4.195033 4.643160 5.469557 2.620237 5.177939 47 H 3.434898 4.389692 6.570524 3.938311 5.960682 48 H 4.593037 3.474049 4.882165 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144538 11.228526 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911946 0.000000 11 C 2.200812 1.319075 5.662723 11.307438 2.087384 12 C 2.438696 3.602768 3.364972 10.019713 3.476148 13 C 3.302529 4.417277 2.968439 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936210 3.180526 10.374213 6.786780 16 C 4.724144 6.439217 1.300447 8.885830 5.993805 17 C 6.059958 8.063302 2.302774 7.749628 7.372311 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219255 10.361575 6.488546 1.157307 9.072174 20 C 5.629148 7.863273 2.467350 5.383864 6.848490 21 C 6.532303 8.778738 3.729626 4.825811 7.706446 22 C 7.247109 9.492252 4.874525 3.504984 8.312763 23 C 7.167497 9.375369 5.086739 2.591423 8.141096 24 C 6.351859 8.521015 4.254074 3.506079 7.329313 25 C 5.530222 7.726141 2.875812 4.827494 6.642057 26 C 4.028884 4.377163 4.428328 11.341603 4.662742 27 C 4.402961 4.488229 5.190650 11.520691 4.788671 28 C 5.485128 5.063763 6.536613 12.836569 5.635141 29 C 6.175032 5.519186 7.206667 13.918822 6.306760 30 C 5.915147 5.425258 6.682980 13.780664 6.211382 31 C 4.909175 4.872596 5.357296 12.556625 5.437316 32 H 2.098146 2.150840 6.352813 9.612532 1.081002 33 H 3.229708 2.145554 6.158302 12.254480 3.146472 34 H 3.240293 5.024777 1.926593 8.153873 4.379512 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934124 8.957819 3.345121 7.701200 8.231019 37 H 6.902276 9.100723 4.065605 5.629547 8.100296 38 H 8.074624 10.298529 5.830890 3.486540 9.107527 39 H 6.608487 8.667012 4.894244 3.488627 7.466231 40 H 5.125012 7.217496 2.531493 5.640640 6.215304 41 H 4.196920 4.556775 4.942401 10.723182 4.594483 42 H 7.120802 6.243620 8.279354 14.921384 7.130501 43 H 6.708264 6.092760 7.438249 14.686555 6.977191 44 H 3.264805 3.956935 4.075648 10.947799 4.120872 45 H 2.523657 4.182059 2.755782 9.192139 3.748615 46 H 5.638685 6.963334 3.005656 9.656869 6.667036 47 H 6.640035 7.924740 3.473641 10.551816 7.746005 48 H 6.091834 6.952067 4.187239 11.338767 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808625 4.825705 3.916773 4.665463 18 C 6.683507 4.390950 4.276058 3.673052 4.351096 19 C 10.353784 8.949653 8.925088 8.920532 9.277440 20 C 7.387541 5.362554 5.286355 4.937424 5.489187 21 C 8.365381 6.396203 6.523604 6.143406 6.775215 22 C 9.237250 7.470444 7.587996 7.340625 7.892491 23 C 9.237455 7.659380 7.622367 7.539138 7.942401 24 C 8.361393 6.822392 6.598008 6.600063 6.885374 25 C 7.393877 5.630915 5.346548 5.240359 5.574672 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583270 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763872 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635800 31 C 3.673410 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389713 2.661077 1.930696 2.485963 3.081550 35 H 4.913537 2.739266 2.163947 1.091797 2.153539 36 H 8.161033 5.769739 5.885201 4.952577 5.662046 37 H 8.606975 6.548205 6.812028 6.305739 7.047743 38 H 10.069867 8.328719 8.547215 8.269707 8.869804 39 H 8.610302 7.278883 6.939977 7.076447 7.228395 40 H 6.852144 5.148938 4.634698 4.618812 4.803943 41 H 4.024891 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430972 6.168526 6.056246 43 H 5.006312 5.062278 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074399 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381049 28 C 6.127380 8.531597 7.912613 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779007 7.973414 7.071312 8.866949 7.150490 33 H 5.740634 7.649355 7.230129 11.270892 8.083604 34 H 2.445985 4.195745 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773479 8.659129 13.614189 9.865132 44 H 3.389479 5.162139 5.012133 9.861814 6.124744 45 H 2.567878 3.954247 3.546388 8.108518 4.479403 46 H 2.769444 4.792783 4.198931 8.597059 5.102477 47 H 2.685321 4.465116 4.391717 9.445829 5.586989 48 H 3.436884 5.698995 5.407387 10.257703 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073293 9.029013 7.928269 6.721071 27 C 8.705559 9.613117 9.370697 8.156625 7.073592 28 C 10.085676 10.994657 10.729914 9.494987 8.434881 29 C 10.841092 11.849033 11.710622 10.531140 9.390522 30 C 10.317582 11.424334 11.447893 10.363327 9.135156 31 C 8.963802 10.093226 10.176066 9.142622 7.883907 32 H 7.917745 8.355836 8.079533 7.322101 6.826728 33 H 9.088038 10.045292 10.103826 9.211429 8.163315 34 H 5.109465 5.999506 5.842555 4.729568 3.542740 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686971 7.420021 6.437879 42 H 11.917876 12.915117 12.748394 11.548525 10.429307 43 H 11.041043 12.199885 12.307100 11.269286 10.008641 44 H 7.079162 8.231558 8.542489 7.773686 6.544835 45 H 5.410660 6.504526 6.799887 6.087519 4.905397 46 H 6.455630 7.444954 7.325056 6.171700 4.940299 47 H 6.781537 7.939877 8.095304 7.133412 5.819739 48 H 7.837389 8.942273 8.944813 7.837677 6.554633 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441415 7.202615 7.212402 33 H 3.159433 3.675142 4.079838 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308961 8.319971 9.601899 10.029280 9.214234 37 H 8.332934 9.145095 10.510859 11.152274 10.504641 38 H 10.048680 10.634199 12.017452 12.841766 12.370596 39 H 8.152594 8.197124 9.483148 10.611967 10.585460 40 H 5.907112 6.143089 7.482434 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649365 4.728942 5.435009 5.218840 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928173 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010018 4.969381 0.000000 35 H 2.826929 7.126644 4.785354 3.487392 0.000000 36 H 7.859425 8.783198 8.577357 5.236170 5.210872 37 H 9.129101 8.378786 9.263260 5.637370 6.806618 38 H 11.024133 9.108276 10.881021 7.021761 8.932118 39 H 9.440388 7.369223 9.486274 5.014743 8.081938 40 H 7.132119 6.466902 7.583407 2.759736 5.632367 41 H 3.363346 5.283848 4.234964 3.181685 4.520638 42 H 3.383818 7.982220 4.839174 6.933179 6.051492 43 H 2.132396 7.998779 4.107303 6.554534 4.561648 44 H 2.797582 5.158135 2.682904 3.643479 2.564174 45 H 4.097905 4.599053 3.786458 2.557939 3.027846 46 H 4.243010 7.410250 6.252582 2.657546 3.060027 47 H 4.430191 8.593116 6.840827 3.887164 2.515055 48 H 3.071198 7.888894 5.748350 3.758131 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818527 10.104435 7.357860 5.461423 42 H 11.090580 12.234555 13.913018 11.588418 9.506428 43 H 9.720784 11.144209 13.114234 11.544332 9.240894 44 H 6.057819 7.089684 9.035807 8.288321 6.108110 45 H 4.862736 5.513381 7.320672 6.657492 4.598212 46 H 5.800480 6.886163 8.469139 6.398765 4.061217 47 H 5.352207 6.962531 8.868293 7.552939 5.162321 48 H 6.692200 8.111071 9.929694 8.105330 5.719436 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052363 4.763451 4.409807 47 H 4.893707 6.871957 5.985336 4.911934 4.828101 48 H 3.557458 5.133457 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714088997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000010 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000388 0.000000121 2 9 0.000000308 0.000000930 0.000000534 3 9 -0.000000182 0.000000529 0.000000062 4 8 -0.000000057 0.000000022 -0.000000068 5 7 0.000000591 -0.000000029 0.000000400 6 7 0.000000511 -0.000000624 0.000000267 7 7 0.000000637 -0.000000402 0.000000567 8 7 -0.000000134 0.000000129 -0.000000366 9 7 -0.000000415 -0.000001843 -0.000000852 10 6 0.000000654 -0.000000450 0.000000333 11 6 0.000000777 0.000000041 0.000000599 12 6 0.000000419 0.000000233 0.000000377 13 6 0.000000010 0.000000104 0.000000186 14 6 -0.000000134 0.000000568 0.000000089 15 6 -0.000000419 0.000000712 -0.000000107 16 6 -0.000000092 0.000000305 -0.000000040 17 6 -0.000000308 0.000000082 -0.000000034 18 6 -0.000000269 -0.000000143 -0.000000153 19 6 -0.000000765 -0.000001335 -0.000001105 20 6 -0.000000225 -0.000000529 -0.000000247 21 6 -0.000000211 -0.000000729 -0.000000181 22 6 -0.000000107 -0.000001119 -0.000000584 23 6 -0.000000188 -0.000001272 -0.000000573 24 6 -0.000000396 -0.000001005 -0.000000362 25 6 -0.000000234 -0.000000683 -0.000000560 26 6 0.000000033 0.000000568 0.000000231 27 6 0.000000013 0.000000385 0.000000062 28 6 0.000000013 0.000000638 0.000000034 29 6 0.000000045 0.000000929 0.000000405 30 6 0.000000230 0.000001002 0.000000509 31 6 0.000000164 0.000000894 0.000000251 32 1 0.000000722 -0.000000884 0.000000360 33 1 0.000000709 0.000000232 0.000000698 34 1 -0.000000121 -0.000000081 -0.000000139 35 1 0.000000043 0.000000729 0.000000228 36 1 -0.000000092 0.000000021 -0.000000090 37 1 -0.000000077 -0.000000623 -0.000000246 38 1 -0.000000223 -0.000001200 -0.000000506 39 1 -0.000000557 -0.000001048 -0.000000783 40 1 -0.000000415 -0.000000471 -0.000000545 41 1 -0.000000138 0.000000169 -0.000000046 42 1 0.000000108 0.000001069 0.000000395 43 1 0.000000338 0.000001245 0.000000635 44 1 0.000000460 0.000000370 0.000000503 45 1 0.000000339 -0.000000016 0.000000335 46 1 -0.000000501 0.000000471 -0.000000296 47 1 -0.000000504 0.000000845 -0.000000195 48 1 -0.000000401 0.000000875 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000083 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 152 DE= -2.46D-11 DEPred=-1.29D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00379 0.00480 0.00731 Eigenvalues --- 0.00867 0.01031 0.01186 0.01629 0.01661 Eigenvalues --- 0.01824 0.01967 0.02093 0.02121 0.02139 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02264 0.02266 0.02281 Eigenvalues --- 0.02296 0.02302 0.02335 0.02401 0.02474 Eigenvalues --- 0.02519 0.02779 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05106 0.05195 0.05483 0.05545 Eigenvalues --- 0.05614 0.05984 0.06741 0.06814 0.07349 Eigenvalues --- 0.08125 0.08507 0.08658 0.09588 0.12599 Eigenvalues --- 0.15326 0.15682 0.15748 0.15818 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16027 0.16062 0.16224 0.17282 0.18040 Eigenvalues --- 0.19103 0.19452 0.21377 0.22030 0.22205 Eigenvalues --- 0.22778 0.22967 0.23224 0.23257 0.23728 Eigenvalues --- 0.24139 0.24211 0.24571 0.24844 0.24999 Eigenvalues --- 0.25077 0.25263 0.25789 0.26226 0.26928 Eigenvalues --- 0.28400 0.29253 0.29570 0.30246 0.31275 Eigenvalues --- 0.32571 0.33275 0.34185 0.34584 0.34669 Eigenvalues --- 0.34734 0.34946 0.35080 0.35152 0.35500 Eigenvalues --- 0.35543 0.35578 0.35601 0.35610 0.35698 Eigenvalues --- 0.35853 0.36008 0.36074 0.36395 0.36598 Eigenvalues --- 0.38722 0.40595 0.41534 0.42735 0.43338 Eigenvalues --- 0.43470 0.44060 0.45958 0.46112 0.46657 Eigenvalues --- 0.47265 0.47316 0.47547 0.47919 0.48398 Eigenvalues --- 0.48662 0.48729 0.50491 0.51940 0.52273 Eigenvalues --- 0.52866 0.53159 0.54307 0.55639 0.60035 Eigenvalues --- 0.64294 0.67099 1.31336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.48755268D-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= 2.43862729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26335 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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=-3.797544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926561 6.672186 2 9 0 -1.993565 10.817262 2.821845 3 9 0 2.363520 9.382164 -0.058476 4 8 0 1.085026 8.419775 4.465488 5 7 0 1.126413 11.195072 5.090712 6 7 0 2.138408 10.916504 5.943526 7 7 0 2.709329 12.614125 4.570779 8 7 0 -0.491442 7.381735 6.489790 9 7 0 3.767693 4.254674 11.992293 10 6 0 3.059589 11.790672 5.592791 11 6 0 1.488267 12.206433 4.283112 12 6 0 -0.102271 10.427900 5.114152 13 6 0 -0.055352 9.191503 4.177612 14 6 0 -1.350365 8.337806 4.372579 15 6 0 -1.366122 7.115856 3.443468 16 6 0 -1.476988 7.878971 5.802320 17 6 0 -2.193319 7.229862 8.033589 18 6 0 -0.873920 7.013856 7.765437 19 6 0 2.984738 4.723097 11.280308 20 6 0 0.121510 6.431386 8.682722 21 6 0 -0.114433 6.372581 10.060450 22 6 0 0.817923 5.811127 10.914695 23 6 0 2.013825 5.303042 10.398448 24 6 0 2.264780 5.363778 9.025185 25 6 0 1.323262 5.924403 8.178966 26 6 0 0.067495 9.650291 2.727966 27 6 0 1.176727 9.297953 1.963405 28 6 0 1.279842 9.738280 0.655704 29 6 0 0.315425 10.527908 0.056548 30 6 0 -0.796425 10.886775 0.807899 31 6 0 -0.896776 10.445726 2.113917 32 1 0 4.015602 11.841421 6.094817 33 1 0 0.838741 12.610041 3.519931 34 1 0 0.919196 7.979462 5.321637 35 1 0 -2.207798 8.972065 4.139029 36 1 0 -2.743540 7.004374 8.934272 37 1 0 -1.027679 6.783447 10.475226 38 1 0 0.628450 5.771571 11.980923 39 1 0 3.192472 4.970000 8.626591 40 1 0 1.512549 5.966370 7.113642 41 1 0 1.953105 8.681971 2.395781 42 1 0 0.435085 10.851232 -0.970226 43 1 0 -1.586099 11.502936 0.395124 44 1 0 -0.929082 11.081861 4.838027 45 1 0 -0.242550 10.104475 6.144844 46 1 0 -0.482488 6.499396 3.616555 47 1 0 -2.255760 6.510079 3.627329 48 1 0 -1.374980 7.425232 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914180 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649290 4.234056 4.798645 0.000000 5 N 5.479537 3.876179 5.597429 2.845153 0.000000 6 N 5.970089 5.179570 6.199105 3.086724 1.352415 7 N 7.663407 5.329606 5.656427 4.499114 2.188530 8 N 2.551466 5.245288 7.418377 2.767774 4.372233 9 N 9.342498 12.663206 13.171329 9.010969 10.137914 10 C 7.248546 5.844659 6.182414 4.066038 2.084225 11 C 6.630759 4.023463 5.252804 3.812433 1.343877 12 C 4.117087 2.997210 5.824927 2.421365 1.448712 13 C 4.044900 2.870169 4.881776 1.406733 2.498922 14 C 2.846837 2.994359 5.875192 2.438540 3.848911 15 C 3.698379 3.805326 5.595533 2.958522 5.056298 16 C 1.734964 4.217065 7.166451 2.939983 4.275583 17 C 1.718592 6.330215 9.533033 4.989467 5.950130 18 C 2.540229 6.337082 8.792242 4.087020 5.351453 19 C 8.188028 11.552833 12.274398 7.982237 9.146089 20 C 3.985085 7.619667 9.494327 4.760999 6.050212 21 C 4.700174 8.699640 10.843916 6.077277 7.035227 22 C 6.072746 9.922705 11.642666 6.961943 7.937305 23 C 6.758697 10.191698 11.229817 6.765848 7.979698 24 C 6.291636 9.292762 9.933282 5.614426 7.126005 25 C 4.977401 7.977479 8.994093 4.480352 6.111957 26 C 5.272510 2.370360 3.620481 2.359771 3.015000 27 C 6.427279 3.618835 2.345969 2.653305 3.658092 28 C 7.589750 4.070819 1.345819 4.036195 4.670662 29 C 7.834297 3.614143 2.349607 4.947248 5.142530 30 C 6.921653 2.343918 3.605512 4.796239 4.704767 31 C 5.608290 1.357258 4.059555 3.682649 3.676428 32 H 8.035001 6.918911 6.829373 4.790684 3.126245 33 H 6.814283 3.423935 5.054616 4.302681 2.133599 34 H 4.124326 4.773495 5.744499 0.976916 3.230544 35 H 2.846439 2.277197 6.219660 3.354741 4.118789 36 H 2.454005 7.243089 10.611572 6.052380 6.878331 37 H 4.423929 8.705104 11.367165 6.577084 7.286669 38 H 6.769687 10.780662 12.688341 7.981429 8.782787 39 H 7.115335 9.735529 9.776745 5.801470 7.451346 40 H 4.919012 7.365020 7.989436 3.635202 5.619669 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865949 4.503254 2.590041 5.990108 6.109921 43 H 7.357148 2.554438 4.505876 5.762696 5.431487 44 H 4.185161 2.295240 6.140517 3.358887 2.074061 45 H 3.535630 3.823146 6.767165 2.724134 2.043198 46 H 4.195015 4.643156 5.469549 2.620237 5.177941 47 H 3.434866 4.389690 6.570523 3.938311 5.960683 48 H 4.593019 3.474042 4.882167 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426932 0.000000 9 N 9.144513 11.228509 7.628648 0.000000 10 C 1.317482 1.358406 5.731768 9.911927 0.000000 11 C 2.200812 1.319075 5.662719 11.307419 2.087383 12 C 2.438697 3.602767 3.364961 10.019689 3.476148 13 C 3.302524 4.417283 2.968435 10.002859 4.296658 14 C 4.614011 5.899772 2.476773 10.046219 5.732268 15 C 5.742555 6.936216 3.180540 10.374239 6.786782 16 C 4.724154 6.439226 1.300447 8.885831 5.993817 17 C 6.059996 8.063331 2.302774 7.749628 7.372349 18 C 5.255867 7.376213 1.381629 6.857402 6.558266 19 C 8.219234 10.361562 6.488547 1.157307 9.072159 20 C 5.629152 7.863278 2.467351 5.383864 6.848498 21 C 6.532350 8.778781 3.729630 4.825810 7.706498 22 C 7.247143 9.492285 4.874528 3.504983 8.312803 23 C 7.167482 9.375361 5.086741 2.591422 8.141087 24 C 6.351799 8.520968 4.254073 3.506078 7.329257 25 C 5.530165 7.726098 2.875810 4.827494 6.642007 26 C 4.028871 4.377164 4.428326 11.341600 4.662733 27 C 4.402942 4.488237 5.190650 11.520693 4.788660 28 C 5.485108 5.063767 6.536613 12.836572 5.635126 29 C 6.175013 5.519181 7.206667 13.918823 6.306742 30 C 5.915133 5.425248 6.682979 13.780660 6.211366 31 C 4.909163 4.872589 5.357295 12.556620 5.437304 32 H 2.098146 2.150840 6.352814 9.612513 1.081002 33 H 3.229708 2.145554 6.158298 12.254462 3.146472 34 H 3.240283 5.024785 1.926593 8.153872 4.379512 35 H 5.091813 6.134260 3.316791 10.937734 6.148442 36 H 6.934172 8.957854 3.345121 7.701201 8.231066 37 H 6.902360 9.100798 4.065612 5.629545 8.100385 38 H 8.074681 10.298585 5.830894 3.486539 9.107593 39 H 6.608388 8.666931 4.894242 3.488627 7.466135 40 H 5.124909 7.217415 2.531488 5.640639 6.215208 41 H 4.196900 4.556790 4.942402 10.723187 4.594476 42 H 7.120782 6.243615 8.279354 14.921386 7.130482 43 H 6.708251 6.092745 7.438248 14.686549 6.977174 44 H 3.264808 3.956930 4.075633 10.947771 4.120872 45 H 2.523664 4.182059 2.755766 9.192109 3.748619 46 H 5.638682 6.963344 3.005675 9.656904 6.667040 47 H 6.640034 7.924745 3.473655 10.551846 7.746008 48 H 6.091829 6.952072 4.187252 11.338795 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388760 1.551769 0.000000 14 C 4.799178 2.544830 1.563288 0.000000 15 C 5.896313 3.918946 2.562302 1.535141 0.000000 16 C 5.461470 2.976652 2.526552 1.506891 2.481697 17 C 7.237846 4.808643 4.825713 3.916773 4.665455 18 C 6.683514 4.390951 4.276060 3.673054 4.351102 19 C 10.353767 8.949631 8.925082 8.920536 9.277465 20 C 7.387541 5.362546 5.286354 4.937427 5.489201 21 C 8.365411 6.396220 6.523618 6.143412 6.775222 22 C 9.237272 7.470452 7.588006 7.340631 7.892503 23 C 9.237443 7.659362 7.622363 7.539142 7.942423 24 C 8.361349 6.822349 6.597989 6.600065 6.885405 25 C 7.393836 5.630872 5.346527 5.240360 5.574701 26 C 3.312240 2.515428 1.525467 2.537261 2.998426 27 C 3.733276 3.583270 2.536151 3.621077 3.663088 28 C 4.392415 4.718429 3.805988 4.763872 4.652941 29 C 4.696472 5.075808 4.348174 5.118547 5.093223 30 C 4.363304 4.385912 3.844229 4.417130 4.635796 31 C 3.673408 3.103702 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222108 6.635889 7.636987 33 H 1.080384 2.861604 3.594210 4.875570 5.920585 34 H 4.389722 2.661070 1.930694 2.485967 3.081561 35 H 4.913532 2.739263 2.163947 1.091797 2.153540 36 H 8.161060 5.769762 5.885211 4.952577 5.662035 37 H 8.607034 6.548247 6.812055 6.305748 7.047742 38 H 10.069907 8.328740 8.547233 8.269714 8.869812 39 H 8.610231 7.278821 6.939947 7.076447 7.228433 40 H 6.852071 5.148870 4.634660 4.618811 4.803983 41 H 4.024913 3.829149 2.732845 3.865112 3.816756 42 H 5.526602 6.122713 5.430973 6.168526 6.056242 43 H 5.006305 5.062280 4.689683 5.088592 5.346706 44 H 2.723265 1.089737 2.184722 2.814953 4.226700 45 H 3.298485 1.089316 2.176824 2.736658 4.182307 46 H 6.074409 4.221434 2.782925 2.168994 1.091234 47 H 6.848082 4.711420 3.512070 2.171571 1.091891 48 H 5.883477 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226557 0.000000 21 C 4.717779 3.027352 2.501027 3.716680 1.399021 22 C 5.973188 4.402403 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542012 4.933577 3.763132 2.452425 2.418817 25 C 4.160551 3.753891 2.487071 3.717790 1.398217 26 C 3.869709 6.254550 5.763086 10.292235 6.769297 27 C 4.877805 7.244402 6.563980 10.535792 7.381051 28 C 6.127381 8.531601 7.912615 11.871855 8.758442 29 C 6.575979 8.989110 8.555120 12.914870 9.551438 30 C 5.869777 8.217963 7.963218 12.726330 9.094280 31 C 4.530915 6.860418 6.611954 11.482046 7.765374 32 H 6.779020 7.973457 7.071335 8.866935 7.150502 33 H 5.740637 7.649367 7.230132 11.270876 8.083601 34 H 2.445988 4.195752 3.181166 7.097615 3.785463 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489728 1.079266 2.204936 6.597066 2.932593 37 H 4.820592 2.742187 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783510 4.021962 2.686503 4.590661 2.147846 41 H 4.900495 7.147471 6.293480 9.781195 6.924269 42 H 7.639223 10.054428 9.630719 13.933067 10.621336 43 H 6.510207 8.773485 8.659132 13.614185 9.865132 44 H 3.389478 5.162152 5.012129 9.861788 6.124732 45 H 2.567884 3.954271 3.546388 8.108490 4.479391 46 H 2.769445 4.792778 4.198942 8.597093 5.102498 47 H 2.685318 4.465100 4.391721 9.445857 5.587003 48 H 3.436883 5.698988 5.407393 10.257729 6.537348 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033791 9.073304 9.029012 7.928255 6.721056 27 C 8.705575 9.613131 9.370699 8.156613 7.073579 28 C 10.085692 10.994671 10.729918 9.494977 8.434869 29 C 10.841106 11.849046 11.710623 10.531129 9.390510 30 C 10.317594 11.424344 11.447891 10.363313 9.135143 31 C 8.963814 10.093235 10.176063 9.142607 7.883892 32 H 7.917806 8.355886 8.079527 7.322042 6.826674 33 H 9.088060 10.045307 10.103813 9.211392 8.163279 34 H 5.109481 5.999519 5.842555 4.729553 3.542720 35 H 6.797258 8.065740 8.394293 7.543090 6.170714 36 H 2.929103 4.246166 5.260310 5.270967 4.275008 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145065 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153973 1.083766 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267717 9.061031 8.686975 7.420010 6.437866 42 H 11.917890 12.915130 12.748396 11.548515 10.429297 43 H 11.041054 12.199893 12.307097 11.269273 10.008627 44 H 7.079172 8.231559 8.542467 7.773643 6.544792 45 H 5.410676 6.504530 6.799862 6.087468 4.905346 46 H 6.455643 7.444973 7.325088 6.171741 4.940338 47 H 6.781535 7.939884 8.095329 7.133452 5.819777 48 H 7.837397 8.942286 8.944837 7.837708 6.554661 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632431 5.621122 6.441393 7.202591 7.212382 33 H 3.159454 3.675178 4.079875 4.074820 3.605347 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308968 8.319975 9.601903 10.029284 9.214240 37 H 8.332960 9.145122 10.510885 11.152299 10.504665 38 H 10.048699 10.634221 12.017474 12.841785 12.370612 39 H 8.152569 8.197101 9.483127 10.611945 10.585437 40 H 5.907081 6.143059 7.482408 8.487834 8.324911 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984999 4.916949 4.971741 4.037027 45 H 3.460847 4.488792 5.708103 6.128457 5.422338 46 H 3.319670 3.649360 4.728934 5.435000 5.218831 47 H 4.008403 4.724706 5.634920 5.958558 5.406876 48 H 2.672289 3.194736 3.928173 4.238160 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475105 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435052 5.010016 4.969394 0.000000 35 H 2.826931 7.126641 4.785347 3.487393 0.000000 36 H 7.859433 8.783253 8.577372 5.236178 5.210871 37 H 9.129125 8.378888 9.263306 5.637398 6.806623 38 H 11.024149 9.108355 10.881051 7.021781 8.932120 39 H 9.440363 7.369115 9.486213 5.014715 8.081933 40 H 7.132092 6.466800 7.583346 2.759690 5.632362 41 H 3.363346 5.283833 4.235003 3.181685 4.520639 42 H 3.383818 7.982194 4.839200 6.933179 6.051494 43 H 2.132395 7.998758 4.107304 6.554534 4.561650 44 H 2.797586 5.158135 2.682892 3.643473 2.564167 45 H 4.097907 4.599059 3.786452 2.557929 3.027845 46 H 4.243004 7.410252 6.252596 2.657559 3.060027 47 H 4.430189 8.593118 6.840833 3.887173 2.515056 48 H 3.071193 7.888891 5.748362 3.758143 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708737 2.456376 0.000000 39 H 6.282482 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470608 0.000000 41 H 8.223422 8.818555 10.104459 7.357837 5.461391 42 H 11.090584 12.234579 13.913038 11.588398 9.506405 43 H 9.720791 11.144230 13.114249 11.544308 9.240870 44 H 6.057836 7.089717 9.035821 8.288261 6.108047 45 H 4.862765 5.513425 7.320691 6.657422 4.598136 46 H 5.800471 6.886166 8.469154 6.398815 4.061269 47 H 5.352186 6.962514 8.868291 7.552992 5.162379 48 H 6.692189 8.111071 9.929703 8.105368 5.719473 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970758 4.510916 0.000000 45 H 4.571640 7.186172 6.067957 1.770419 0.000000 46 H 3.490850 6.388973 6.052355 4.763447 4.409808 47 H 4.893707 6.871955 5.985334 4.911930 4.828103 48 H 3.557462 5.133453 4.547520 4.419066 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710742296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000015 0.000017 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000555 0.000000021 2 9 0.000000374 0.000000883 0.000000488 3 9 -0.000000106 0.000000527 -0.000000025 4 8 -0.000000103 -0.000000001 0.000000023 5 7 0.000000438 -0.000000032 0.000000289 6 7 0.000000521 -0.000000123 0.000000389 7 7 0.000000846 -0.000000141 0.000000605 8 7 -0.000000185 -0.000000151 0.000000150 9 7 -0.000000581 -0.000001753 -0.000001023 10 6 0.000000743 -0.000000965 0.000000464 11 6 0.000000657 -0.000000194 0.000000570 12 6 0.000000261 -0.000000168 0.000000326 13 6 0.000000154 0.000000742 -0.000000018 14 6 -0.000000119 0.000000349 0.000000134 15 6 -0.000000275 0.000000734 -0.000000119 16 6 -0.000000255 0.000000394 -0.000000003 17 6 -0.000000037 0.000000072 -0.000000145 18 6 0.000000019 -0.000000136 -0.000000369 19 6 -0.000000115 -0.000001720 -0.000000503 20 6 -0.000000245 -0.000000503 -0.000000326 21 6 -0.000000156 -0.000000638 -0.000000549 22 6 -0.000000222 -0.000001006 -0.000000462 23 6 -0.000000573 -0.000001080 -0.000000671 24 6 -0.000000497 -0.000000965 -0.000000875 25 6 -0.000000458 -0.000000690 -0.000000455 26 6 0.000000043 0.000000455 0.000000237 27 6 -0.000000057 0.000000462 0.000000050 28 6 -0.000000079 0.000000574 0.000000396 29 6 0.000000134 0.000000947 0.000000218 30 6 0.000000231 0.000001045 0.000000384 31 6 0.000000167 0.000000770 0.000000702 32 1 0.000000714 -0.000000790 0.000000319 33 1 0.000000692 0.000000229 0.000000612 34 1 -0.000000082 -0.000000158 -0.000000114 35 1 -0.000000072 0.000000737 0.000000191 36 1 -0.000000085 0.000000019 -0.000000066 37 1 -0.000000075 -0.000000536 -0.000000198 38 1 -0.000000158 -0.000001156 -0.000000462 39 1 -0.000000518 -0.000001168 -0.000000758 40 1 -0.000000451 -0.000000530 -0.000000479 41 1 -0.000000159 0.000000222 -0.000000110 42 1 0.000000078 0.000001082 0.000000392 43 1 0.000000282 0.000001269 0.000000591 44 1 0.000000488 0.000000384 0.000000474 45 1 0.000000419 0.000000026 0.000000297 46 1 -0.000000573 0.000000474 -0.000000323 47 1 -0.000000558 0.000000800 -0.000000197 48 1 -0.000000396 0.000000856 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000539 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 0.000000074 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.68D-11 DEPred=-3.80D-11 R=-4.43D-01 Trust test=-4.43D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00379 0.00480 0.00731 Eigenvalues --- 0.00867 0.01031 0.01186 0.01629 0.01661 Eigenvalues --- 0.01824 0.01967 0.02093 0.02121 0.02139 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02264 0.02266 0.02281 Eigenvalues --- 0.02296 0.02302 0.02335 0.02401 0.02474 Eigenvalues --- 0.02519 0.02779 0.03124 0.03313 0.04383 Eigenvalues --- 0.04748 0.05106 0.05195 0.05483 0.05545 Eigenvalues --- 0.05614 0.05984 0.06741 0.06814 0.07349 Eigenvalues --- 0.08125 0.08507 0.08658 0.09588 0.12599 Eigenvalues --- 0.15326 0.15682 0.15748 0.15818 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16027 0.16062 0.16224 0.17282 0.18040 Eigenvalues --- 0.19103 0.19452 0.21377 0.22030 0.22205 Eigenvalues --- 0.22778 0.22967 0.23224 0.23257 0.23728 Eigenvalues --- 0.24139 0.24211 0.24571 0.24844 0.24999 Eigenvalues --- 0.25077 0.25263 0.25789 0.26226 0.26928 Eigenvalues --- 0.28400 0.29253 0.29570 0.30246 0.31275 Eigenvalues --- 0.32571 0.33275 0.34185 0.34584 0.34669 Eigenvalues --- 0.34734 0.34946 0.35080 0.35152 0.35500 Eigenvalues --- 0.35543 0.35578 0.35601 0.35610 0.35698 Eigenvalues --- 0.35853 0.36008 0.36074 0.36395 0.36598 Eigenvalues --- 0.38722 0.40595 0.41534 0.42735 0.43338 Eigenvalues --- 0.43470 0.44060 0.45958 0.46112 0.46657 Eigenvalues --- 0.47265 0.47316 0.47547 0.47919 0.48398 Eigenvalues --- 0.48662 0.48729 0.50491 0.51940 0.52273 Eigenvalues --- 0.52866 0.53159 0.54307 0.55639 0.60035 Eigenvalues --- 0.64294 0.67099 1.31336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.21876221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43862729D-03 Quartic linear search produced a step of -0.68193. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 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0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.214550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926584 6.672192 2 9 0 -1.993574 10.817254 2.821838 3 9 0 2.363523 9.382173 -0.058475 4 8 0 1.085030 8.419790 4.465493 5 7 0 1.126400 11.195081 5.090717 6 7 0 2.138382 10.916524 5.943552 7 7 0 2.709328 12.614121 4.570786 8 7 0 -0.491440 7.381730 6.489787 9 7 0 3.767689 4.254650 11.992282 10 6 0 3.059570 11.790684 5.592817 11 6 0 1.488270 12.206426 4.283106 12 6 0 -0.102284 10.427907 5.114149 13 6 0 -0.055353 9.191509 4.177611 14 6 0 -1.350360 8.337801 4.372576 15 6 0 -1.366100 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802319 17 6 0 -2.193312 7.229883 8.033595 18 6 0 -0.873916 7.013862 7.765437 19 6 0 2.984735 4.723078 11.280299 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114416 6.372608 10.060451 22 6 0 0.817938 5.811148 10.914694 23 6 0 2.013823 5.303030 10.398442 24 6 0 2.264763 5.363738 9.025175 25 6 0 1.323247 5.924368 8.178958 26 6 0 0.067493 9.650294 2.727965 27 6 0 1.176728 9.297961 1.963405 28 6 0 1.279842 9.738285 0.655704 29 6 0 0.315422 10.527908 0.056545 30 6 0 -0.796431 10.886770 0.807895 31 6 0 -0.896781 10.445723 2.113913 32 1 0 4.015575 11.841440 6.094857 33 1 0 0.838756 12.610023 3.519908 34 1 0 0.919198 7.979470 5.321638 35 1 0 -2.207798 8.972050 4.139018 36 1 0 -2.743530 7.004403 8.934281 37 1 0 -1.027648 6.783502 10.475232 38 1 0 0.628477 5.771614 11.980926 39 1 0 3.192442 4.969933 8.626576 40 1 0 1.512522 5.966315 7.113631 41 1 0 1.953108 8.681983 2.395783 42 1 0 0.435081 10.851230 -0.970230 43 1 0 -1.586108 11.502926 0.395117 44 1 0 -0.929094 11.081866 4.838018 45 1 0 -0.242567 10.104482 6.144841 46 1 0 -0.482464 6.499391 3.616572 47 1 0 -2.255736 6.510065 3.627328 48 1 0 -1.374948 7.425216 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479512 3.876184 5.597435 2.845145 0.000000 6 N 5.970056 5.179576 6.199133 3.086728 1.352415 7 N 7.663383 5.329619 5.656423 4.499094 2.188530 8 N 2.551466 5.245291 7.418377 2.767777 4.372236 9 N 9.342498 12.663212 13.171329 9.010971 10.137927 10 C 7.248514 5.844669 6.182435 4.066029 2.084225 11 C 6.630740 4.023473 5.252789 3.812411 1.343877 12 C 4.117066 2.997208 5.824929 2.421363 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994361 5.875189 2.438540 3.848910 15 C 3.698394 3.805335 5.595530 2.958519 5.056296 16 C 1.734963 4.217062 7.166450 2.939984 4.275577 17 C 1.718592 6.330208 9.533031 4.989465 5.950110 18 C 2.540229 6.337080 8.792241 4.087020 5.351446 19 C 8.188027 11.552839 12.274399 7.982240 9.146100 20 C 3.985085 7.619669 9.494327 4.761000 6.050212 21 C 4.700175 8.699634 10.843907 6.077268 7.035206 22 C 6.072747 9.922702 11.642658 6.961936 7.937291 23 C 6.758696 10.191703 11.229818 6.765851 7.979707 24 C 6.291635 9.292774 9.933291 5.614439 7.126036 25 C 4.977400 7.977490 8.994103 4.480368 6.111987 26 C 5.272503 2.370360 3.620481 2.359772 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658097 28 C 7.589746 4.070819 1.345819 4.036196 4.670668 29 C 7.834292 3.614143 2.349607 4.947249 5.142538 30 C 6.921645 2.343918 3.605512 4.796239 4.704775 31 C 5.608281 1.357258 4.059555 3.682649 3.676434 32 H 8.034966 6.918922 6.829404 4.790679 3.126245 33 H 6.814272 3.423947 5.054577 4.302654 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277198 6.219655 3.354741 4.118795 36 H 2.454006 7.243081 10.611571 6.052376 6.878308 37 H 4.423930 8.705090 11.367150 6.577067 7.286628 38 H 6.769689 10.780655 12.688329 7.981417 8.782761 39 H 7.115333 9.735548 9.776762 5.801492 7.451395 40 H 4.919009 7.365039 7.989455 3.635234 5.619720 41 H 6.570229 4.507461 2.584973 2.259647 3.776476 42 H 8.865944 4.503254 2.590041 5.990109 6.109929 43 H 7.357139 2.554438 4.505876 5.762696 5.431495 44 H 4.185144 2.295238 6.140515 3.358886 2.074062 45 H 3.535602 3.823142 6.767167 2.724135 2.043197 46 H 4.195026 4.643166 5.469556 2.620236 5.177938 47 H 3.434891 4.389695 6.570517 3.938310 5.960682 48 H 4.593034 3.474056 4.882156 3.364391 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426928 0.000000 9 N 9.144525 11.228512 7.628647 0.000000 10 C 1.317482 1.358406 5.731763 9.911932 0.000000 11 C 2.200812 1.319075 5.662719 11.307426 2.087384 12 C 2.438696 3.602768 3.364969 10.019706 3.476148 13 C 3.302529 4.417276 2.968438 10.002865 4.296658 14 C 4.614011 5.899768 2.476771 10.046216 5.732266 15 C 5.742555 6.936208 3.180528 10.374217 6.786777 16 C 4.724144 6.439217 1.300447 8.885830 5.993805 17 C 6.059965 8.063309 2.302774 7.749628 7.372318 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219243 10.361563 6.488547 1.157307 9.072161 20 C 5.629144 7.863269 2.467351 5.383864 6.848486 21 C 6.532314 8.778749 3.729627 4.825811 7.706457 22 C 7.247116 9.492259 4.874526 3.504984 8.312770 23 C 7.167487 9.375359 5.086740 2.591422 8.141086 24 C 6.351835 8.520990 4.254074 3.506078 7.329286 25 C 5.530199 7.726119 2.875811 4.827494 6.642033 26 C 4.028886 4.377163 4.428328 11.341604 4.662743 27 C 4.402964 4.488231 5.190651 11.520696 4.788673 28 C 5.485132 5.063767 6.536614 12.836574 5.635145 29 C 6.175035 5.519189 7.206667 13.918826 6.306763 30 C 5.915149 5.425260 6.682980 13.780665 6.211384 31 C 4.909176 4.872597 5.357297 12.556625 5.437317 32 H 2.098146 2.150840 6.352808 9.612515 1.081002 33 H 3.229708 2.145554 6.158299 12.254469 3.146472 34 H 3.240289 5.024772 1.926595 8.153875 4.379507 35 H 5.091817 6.134267 3.316793 10.937735 6.148447 36 H 6.934134 8.957828 3.345121 7.701200 8.231029 37 H 6.902299 9.100746 4.065608 5.629546 8.100321 38 H 8.074639 10.298544 5.830892 3.486539 9.107544 39 H 6.608449 8.666974 4.894243 3.488627 7.466190 40 H 5.124973 7.217460 2.531491 5.640639 6.215264 41 H 4.196923 4.556777 4.942402 10.723188 4.594486 42 H 7.120806 6.243624 8.279355 14.921389 7.130505 43 H 6.708266 6.092762 7.438250 14.686555 6.977193 44 H 3.264805 3.956935 4.075645 10.947791 4.120873 45 H 2.523657 4.182059 2.755777 9.192130 3.748615 46 H 5.638682 6.963331 3.005655 9.656872 6.667033 47 H 6.640034 7.924738 3.473645 10.551824 7.746003 48 H 6.091831 6.952063 4.187240 11.338769 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976650 2.526551 1.506891 2.481696 17 C 7.237831 4.808630 4.825708 3.916773 4.665459 18 C 6.683507 4.390951 4.276059 3.673053 4.351095 19 C 10.353774 8.949647 8.925088 8.920533 9.277444 20 C 7.387538 5.362552 5.286356 4.937425 5.489188 21 C 8.365390 6.396210 6.523611 6.143408 6.775214 22 C 9.237256 7.470449 7.588002 7.340627 7.892491 23 C 9.237447 7.659375 7.622368 7.539139 7.942404 24 C 8.361372 6.822378 6.598003 6.600064 6.885380 25 C 7.393859 5.630901 5.346543 5.240359 5.574677 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733262 3.583271 2.536151 3.621075 3.663085 28 C 4.392404 4.718430 3.805988 4.763871 4.652940 29 C 4.696468 5.075808 4.348174 5.118547 5.093226 30 C 4.363307 4.385912 3.844229 4.417130 4.635802 31 C 3.673411 3.103701 2.557324 3.122600 3.616085 32 H 3.130963 4.462805 5.222109 6.635887 7.636983 33 H 1.080384 2.861606 3.594196 4.875567 5.920575 34 H 4.389709 2.661075 1.930695 2.485963 3.081548 35 H 4.913539 2.739268 2.163948 1.091797 2.153539 36 H 8.161042 5.769746 5.885205 4.952577 5.662042 37 H 8.606995 6.548221 6.812039 6.305742 7.047740 38 H 10.069880 8.328728 8.547223 8.269709 8.869803 39 H 8.610271 7.278862 6.939968 7.076446 7.228403 40 H 6.852112 5.148915 4.634686 4.618811 4.803952 41 H 4.024893 3.829151 2.732846 3.865110 3.816750 42 H 5.526599 6.122714 5.430973 6.168525 6.056245 43 H 5.006314 5.062279 4.689683 5.088593 5.346714 44 H 2.723272 1.089737 2.184722 2.814959 4.226706 45 H 3.298488 1.089316 2.176824 2.736656 4.182304 46 H 6.074398 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512070 2.171571 1.091891 48 H 5.883469 4.244816 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716680 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452425 2.418817 25 C 4.160552 3.753889 2.487071 3.717790 1.398217 26 C 3.869708 6.254546 5.763085 10.292239 6.769298 27 C 4.877804 7.244399 6.563979 10.535794 7.381052 28 C 6.127380 8.531598 7.912614 11.871857 8.758442 29 C 6.575978 8.989106 8.555119 12.914873 9.551439 30 C 5.869775 8.217959 7.963216 12.726334 9.094281 31 C 4.530914 6.860413 6.611953 11.482050 7.765375 32 H 6.779007 7.973421 7.071313 8.866934 7.150486 33 H 5.740634 7.649361 7.230130 11.270883 8.083602 34 H 2.445986 4.195750 3.181166 7.097618 3.785465 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581779 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673261 3.401413 40 H 3.783511 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293479 9.781197 6.924270 42 H 7.639222 10.054425 9.630718 13.933070 10.621336 43 H 6.510205 8.773480 8.659130 13.614189 9.865133 44 H 3.389480 5.162144 5.012133 9.861807 6.124742 45 H 2.567878 3.954254 3.546388 8.108509 4.479400 46 H 2.769442 4.792777 4.198928 8.597062 5.102476 47 H 2.685321 4.465112 4.391718 9.445837 5.586993 48 H 3.436883 5.698993 5.407387 10.257705 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073299 9.029015 7.928267 6.721068 27 C 8.705567 9.613125 9.370701 8.156624 7.073591 28 C 10.085684 10.994665 10.729919 9.494987 8.434880 29 C 10.841098 11.849040 11.710625 10.531140 9.390520 30 C 10.317587 11.424339 11.447894 10.363324 9.135154 31 C 8.963807 10.093231 10.176067 9.142619 7.883904 32 H 7.917757 8.355844 8.079521 7.322071 6.826701 33 H 9.088046 10.045297 10.103819 9.211412 8.163299 34 H 5.109473 5.999513 5.842557 4.729565 3.542736 35 H 6.797258 8.065740 8.394294 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267709 9.061024 8.686976 7.420021 6.437878 42 H 11.917882 12.915124 12.748397 11.548524 10.429306 43 H 11.041048 12.199889 12.307101 11.269284 10.008638 44 H 7.079168 8.231560 8.542483 7.773673 6.544822 45 H 5.410666 6.504529 6.799880 6.087503 4.905380 46 H 6.455626 7.444952 7.325059 6.171706 4.940304 47 H 6.781535 7.939878 8.095310 7.133424 5.819750 48 H 7.837388 8.942273 8.944815 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621142 6.441419 7.202619 7.212404 33 H 3.159433 3.675143 4.079841 4.074796 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761890 4.036647 4.988409 5.045187 4.093225 36 H 7.308963 8.319972 9.601900 10.029280 9.214235 37 H 8.332945 9.145106 10.510870 11.152284 10.504650 38 H 10.048689 10.634210 12.017463 12.841775 12.370603 39 H 8.152588 8.197120 9.483144 10.611963 10.585454 40 H 5.907104 6.143081 7.482427 8.487852 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971737 4.037023 45 H 3.460847 4.488795 5.708104 6.128457 5.422337 46 H 3.319678 3.649366 4.728943 5.435012 5.218844 47 H 4.008402 4.724702 5.634915 5.958557 5.406877 48 H 2.672287 3.194726 3.928166 4.238161 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010013 4.969378 0.000000 35 H 2.826929 7.126645 4.785356 3.487393 0.000000 36 H 7.859427 8.783209 8.577364 5.236175 5.210872 37 H 9.129110 8.378814 9.263279 5.637383 6.806622 38 H 11.024140 9.108294 10.881033 7.021771 8.932120 39 H 9.440381 7.369176 9.486246 5.014735 8.081937 40 H 7.132112 6.466859 7.583380 2.759722 5.632366 41 H 3.363346 5.283851 4.234965 3.181685 4.520636 42 H 3.383818 7.982224 4.839178 6.933179 6.051490 43 H 2.132395 7.998781 4.107305 6.554534 4.561648 44 H 2.797583 5.158135 2.682904 3.643478 2.564178 45 H 4.097905 4.599054 3.786458 2.557936 3.027847 46 H 4.243015 7.410245 6.252582 2.657544 3.060027 47 H 4.430191 8.593114 6.840827 3.887164 2.515054 48 H 3.071201 7.888888 5.748350 3.758128 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818539 10.104447 7.357856 5.461415 42 H 11.090580 12.234564 13.913027 11.588415 9.506423 43 H 9.720785 11.144216 13.114240 11.544326 9.240888 44 H 6.057825 7.089698 9.035814 8.288302 6.108090 45 H 4.862744 5.513397 7.320680 6.657469 4.598186 46 H 5.800473 6.886157 8.469136 6.398774 4.061226 47 H 5.352202 6.962525 8.868291 7.552955 5.162339 48 H 6.692196 8.111069 9.929693 8.105336 5.719442 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510913 0.000000 45 H 4.571644 7.186172 6.067955 1.770419 0.000000 46 H 3.490852 6.388986 6.052369 4.763453 4.409804 47 H 4.893701 6.871953 5.985337 4.911936 4.828101 48 H 3.557447 5.133454 4.547532 4.419073 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713315229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 0.000011 -0.000011 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3134 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3341 933. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000420 0.000000059 2 9 0.000000335 0.000000910 0.000000529 3 9 -0.000000155 0.000000538 0.000000042 4 8 -0.000000113 -0.000000030 -0.000000033 5 7 0.000000576 -0.000000055 0.000000280 6 7 0.000000488 -0.000000433 0.000000305 7 7 0.000000715 -0.000000300 0.000000529 8 7 -0.000000171 -0.000000009 -0.000000074 9 7 -0.000000549 -0.000001774 -0.000000988 10 6 0.000000707 -0.000000654 0.000000420 11 6 0.000000667 -0.000000003 0.000000642 12 6 0.000000364 0.000000097 0.000000372 13 6 0.000000088 0.000000319 0.000000095 14 6 -0.000000146 0.000000451 0.000000013 15 6 -0.000000397 0.000000700 -0.000000143 16 6 -0.000000072 0.000000280 0.000000064 17 6 -0.000000091 0.000000134 -0.000000054 18 6 -0.000000105 -0.000000141 -0.000000351 19 6 -0.000000245 -0.000001639 -0.000000616 20 6 -0.000000222 -0.000000511 -0.000000297 21 6 -0.000000218 -0.000000729 -0.000000412 22 6 -0.000000291 -0.000000984 -0.000000477 23 6 -0.000000405 -0.000001163 -0.000000684 24 6 -0.000000430 -0.000001010 -0.000000726 25 6 -0.000000411 -0.000000576 -0.000000511 26 6 0.000000081 0.000000522 0.000000264 27 6 -0.000000017 0.000000433 0.000000063 28 6 -0.000000016 0.000000619 0.000000160 29 6 0.000000086 0.000000929 0.000000350 30 6 0.000000220 0.000001014 0.000000449 31 6 0.000000158 0.000000832 0.000000438 32 1 0.000000717 -0.000000839 0.000000358 33 1 0.000000715 0.000000208 0.000000681 34 1 -0.000000083 -0.000000093 -0.000000099 35 1 0.000000032 0.000000800 0.000000240 36 1 -0.000000101 0.000000038 -0.000000078 37 1 -0.000000058 -0.000000574 -0.000000226 38 1 -0.000000172 -0.000001173 -0.000000464 39 1 -0.000000528 -0.000001129 -0.000000770 40 1 -0.000000442 -0.000000523 -0.000000498 41 1 -0.000000135 0.000000193 -0.000000071 42 1 0.000000097 0.000001078 0.000000393 43 1 0.000000317 0.000001251 0.000000612 44 1 0.000000457 0.000000353 0.000000462 45 1 0.000000365 0.000000037 0.000000336 46 1 -0.000000534 0.000000487 -0.000000320 47 1 -0.000000530 0.000000820 -0.000000180 48 1 -0.000000412 0.000000876 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000029 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 154 DE= 1.14D-11 DEPred=-2.21D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00293 0.00375 0.00436 0.00695 Eigenvalues --- 0.00866 0.01023 0.01187 0.01620 0.01662 Eigenvalues --- 0.01824 0.01967 0.02090 0.02121 0.02139 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02264 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02335 0.02391 0.02472 Eigenvalues --- 0.02517 0.02779 0.03124 0.03313 0.04381 Eigenvalues --- 0.04749 0.05091 0.05193 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06806 0.07330 Eigenvalues --- 0.08180 0.08508 0.08669 0.09589 0.12597 Eigenvalues --- 0.15324 0.15694 0.15749 0.15819 0.15974 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16027 0.16064 0.16223 0.17279 0.18046 Eigenvalues --- 0.19104 0.19453 0.21357 0.22030 0.22209 Eigenvalues --- 0.22771 0.22949 0.23218 0.23252 0.23728 Eigenvalues --- 0.24139 0.24225 0.24565 0.24836 0.24999 Eigenvalues --- 0.25077 0.25257 0.25789 0.26226 0.26934 Eigenvalues --- 0.28408 0.29257 0.29563 0.30251 0.31300 Eigenvalues --- 0.32568 0.33273 0.34185 0.34584 0.34670 Eigenvalues --- 0.34734 0.34946 0.35087 0.35154 0.35502 Eigenvalues --- 0.35544 0.35578 0.35601 0.35610 0.35702 Eigenvalues --- 0.35853 0.36011 0.36077 0.36395 0.36596 Eigenvalues --- 0.38735 0.40589 0.41536 0.42747 0.43329 Eigenvalues --- 0.43465 0.44048 0.45971 0.46121 0.46658 Eigenvalues --- 0.47264 0.47320 0.47547 0.47929 0.48389 Eigenvalues --- 0.48631 0.48724 0.50467 0.51930 0.52275 Eigenvalues --- 0.52850 0.53140 0.54289 0.55641 0.60038 Eigenvalues --- 0.64292 0.67098 1.31329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.62000999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42540275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 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0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.842521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926580 6.672192 2 9 0 -1.993570 10.817254 2.821839 3 9 0 2.363528 9.382172 -0.058471 4 8 0 1.085028 8.419784 4.465493 5 7 0 1.126402 11.195080 5.090713 6 7 0 2.138391 10.916521 5.943538 7 7 0 2.709321 12.614130 4.570780 8 7 0 -0.491441 7.381730 6.489788 9 7 0 3.767689 4.254652 11.992283 10 6 0 3.059574 11.790686 5.592802 11 6 0 1.488262 12.206433 4.283107 12 6 0 -0.102280 10.427904 5.114150 13 6 0 -0.055352 9.191506 4.177612 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476987 7.878973 5.802320 17 6 0 -2.193313 7.229880 8.033595 18 6 0 -0.873917 7.013861 7.765438 19 6 0 2.984735 4.723079 11.280300 20 6 0 0.121511 6.431386 8.682721 21 6 0 -0.114419 6.372602 10.060451 22 6 0 0.817935 5.811142 10.914695 23 6 0 2.013823 5.303030 10.398443 24 6 0 2.264766 5.363745 9.025176 25 6 0 1.323249 5.924375 8.178959 26 6 0 0.067496 9.650292 2.727967 27 6 0 1.176731 9.297959 1.963408 28 6 0 1.279847 9.738284 0.655707 29 6 0 0.315427 10.527907 0.056548 30 6 0 -0.796426 10.886770 0.807896 31 6 0 -0.896778 10.445722 2.113914 32 1 0 4.015583 11.841442 6.094835 33 1 0 0.838741 12.610033 3.519917 34 1 0 0.919197 7.979466 5.321639 35 1 0 -2.207797 8.972055 4.139022 36 1 0 -2.743532 7.004399 8.934281 37 1 0 -1.027655 6.783490 10.475231 38 1 0 0.628472 5.771603 11.980925 39 1 0 3.192447 4.969946 8.626578 40 1 0 1.512527 5.966327 7.113633 41 1 0 1.953111 8.681980 2.395786 42 1 0 0.435088 10.851230 -0.970226 43 1 0 -1.586102 11.502927 0.395118 44 1 0 -0.929092 11.081862 4.838022 45 1 0 -0.242560 10.104480 6.144843 46 1 0 -0.482473 6.499392 3.616565 47 1 0 -2.255745 6.510069 3.627329 48 1 0 -1.374961 7.425221 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479519 3.876180 5.597429 2.845150 0.000000 6 N 5.970068 5.179572 6.199115 3.086727 1.352415 7 N 7.663389 5.329610 5.656420 4.499105 2.188530 8 N 2.551466 5.245289 7.418376 2.767775 4.372238 9 N 9.342498 12.663210 13.171325 9.010969 10.137929 10 C 7.248525 5.844662 6.182419 4.066035 2.084225 11 C 6.630743 4.023466 5.252793 3.812424 1.343877 12 C 4.117070 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848911 15 C 3.698390 3.805329 5.595534 2.958521 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275580 17 C 1.718592 6.330209 9.533032 4.989464 5.950116 18 C 2.540229 6.337080 8.792240 4.087018 5.351450 19 C 8.188028 11.552838 12.274395 7.982237 9.146102 20 C 3.985085 7.619668 9.494325 4.760998 6.050215 21 C 4.700175 8.699635 10.843907 6.077268 7.035214 22 C 6.072747 9.922702 11.642657 6.961936 7.937298 23 C 6.758697 10.191701 11.229814 6.765848 7.979709 24 C 6.291635 9.292770 9.933285 5.614434 7.126033 25 C 4.977400 7.977486 8.994098 4.480362 6.111983 26 C 5.272505 2.370360 3.620481 2.359771 3.015000 27 C 6.427277 3.618835 2.345969 2.653306 3.658092 28 C 7.589748 4.070819 1.345819 4.036195 4.670662 29 C 7.834294 3.614143 2.349607 4.947249 5.142531 30 C 6.921648 2.343918 3.605512 4.796239 4.704768 31 C 5.608284 1.357258 4.059555 3.682649 3.676429 32 H 8.034979 6.918915 6.829383 4.790683 3.126245 33 H 6.814271 3.423939 5.054593 4.302669 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243082 10.611571 6.052375 6.878314 37 H 4.423930 8.705093 11.367152 6.577069 7.286640 38 H 6.769688 10.780656 12.688328 7.981417 8.782771 39 H 7.115333 9.735542 9.776754 5.801485 7.451388 40 H 4.919009 7.365033 7.989448 3.635224 5.619711 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109921 43 H 7.357142 2.554438 4.505876 5.762696 5.431488 44 H 4.185144 2.295239 6.140516 3.358887 2.074061 45 H 3.535611 3.823145 6.767165 2.724134 2.043197 46 H 4.195025 4.643160 5.469555 2.620237 5.177941 47 H 3.434885 4.389691 6.570523 3.938311 5.960683 48 H 4.593030 3.474048 4.882165 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426934 0.000000 9 N 9.144530 11.228523 7.628648 0.000000 10 C 1.317482 1.358406 5.731770 9.911942 0.000000 11 C 2.200812 1.319075 5.662722 11.307432 2.087384 12 C 2.438696 3.602768 3.364967 10.019702 3.476148 13 C 3.302527 4.417279 2.968437 10.002862 4.296658 14 C 4.614012 5.899770 2.476771 10.046217 5.732268 15 C 5.742557 6.936212 3.180532 10.374224 6.786781 16 C 4.724150 6.439221 1.300447 8.885830 5.993812 17 C 6.059977 8.063316 2.302774 7.749629 7.372330 18 C 5.255860 7.376208 1.381629 6.857402 6.558259 19 C 8.219249 10.361573 6.488547 1.157307 9.072172 20 C 5.629153 7.863278 2.467351 5.383864 6.848497 21 C 6.532330 8.778763 3.729628 4.825811 7.706476 22 C 7.247130 9.492272 4.874527 3.504984 8.312787 23 C 7.167493 9.375369 5.086740 2.591423 8.141097 24 C 6.351833 8.520995 4.254073 3.506079 7.329290 25 C 5.530197 7.726123 2.875810 4.827494 6.642036 26 C 4.028877 4.377161 4.428327 11.341601 4.662736 27 C 4.402951 4.488231 5.190650 11.520692 4.788663 28 C 5.485117 5.063762 6.536613 12.836570 5.635131 29 C 6.175020 5.519180 7.206666 13.918822 6.306748 30 C 5.915138 5.425249 6.682979 13.780662 6.211371 31 C 4.909167 4.872590 5.357295 12.556623 5.437307 32 H 2.098146 2.150840 6.352817 9.612529 1.081002 33 H 3.229708 2.145554 6.158301 12.254473 3.146472 34 H 3.240291 5.024783 1.926593 8.153873 4.379514 35 H 5.091815 6.134263 3.316792 10.937735 6.148444 36 H 6.934148 8.957836 3.345121 7.701200 8.231043 37 H 6.902321 9.100763 4.065609 5.629546 8.100344 38 H 8.074656 10.298561 5.830892 3.486539 9.107565 39 H 6.608441 8.666975 4.894243 3.488627 7.466188 40 H 5.124963 7.217458 2.531489 5.640639 6.215259 41 H 4.196909 4.556781 4.942402 10.723184 4.594478 42 H 7.120790 6.243613 8.279354 14.921385 7.130488 43 H 6.708256 6.092749 7.438249 14.686552 6.977180 44 H 3.264806 3.956933 4.075640 10.947786 4.120872 45 H 2.523660 4.182059 2.755775 9.192124 3.748617 46 H 5.638684 6.963339 3.005663 9.656883 6.667038 47 H 6.640036 7.924742 3.473648 10.551830 7.746007 48 H 6.091831 6.952067 4.187244 11.338778 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461467 2.976650 2.526551 1.506891 2.481697 17 C 7.237834 4.808632 4.825708 3.916772 4.665459 18 C 6.683511 4.390950 4.276058 3.673053 4.351098 19 C 10.353779 8.949643 8.925085 8.920534 9.277450 20 C 7.387542 5.362550 5.286355 4.937425 5.489193 21 C 8.365398 6.396212 6.523611 6.143409 6.775217 22 C 9.237264 7.470449 7.588001 7.340627 7.892495 23 C 9.237452 7.659372 7.622366 7.539140 7.942410 24 C 8.361373 6.822371 6.597998 6.600064 6.885387 25 C 7.393859 5.630894 5.346537 5.240359 5.574684 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733267 3.583270 2.536151 3.621077 3.663088 28 C 4.392406 4.718429 3.805988 4.763872 4.652942 29 C 4.696466 5.075807 4.348174 5.118547 5.093226 30 C 4.363302 4.385911 3.844229 4.417130 4.635799 31 C 3.673406 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222109 6.635889 7.636986 33 H 1.080384 2.861605 3.594203 4.875567 5.920579 34 H 4.389720 2.661075 1.930695 2.485964 3.081553 35 H 4.913534 2.739266 2.163947 1.091797 2.153539 36 H 8.161045 5.769748 5.885205 4.952577 5.662041 37 H 8.607006 6.548226 6.812042 6.305744 7.047742 38 H 10.069890 8.328730 8.547224 8.269710 8.869807 39 H 8.610270 7.278852 6.939962 7.076446 7.228411 40 H 6.852109 5.148904 4.634678 4.618811 4.803960 41 H 4.024902 3.829149 2.732845 3.865112 3.816755 42 H 5.526596 6.122712 5.430972 6.168526 6.056245 43 H 5.006305 5.062279 4.689683 5.088593 5.346710 44 H 2.723269 1.089737 2.184722 2.814955 4.226702 45 H 3.298486 1.089316 2.176824 2.736658 4.182306 46 H 6.074404 4.221435 2.782927 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877805 7.244399 6.563978 10.535791 7.381050 28 C 6.127381 8.531598 7.912614 11.871854 8.758440 29 C 6.575978 8.989107 8.555118 12.914870 9.551437 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860413 6.611952 11.482048 7.765374 32 H 6.779015 7.973436 7.071326 8.866949 7.150500 33 H 5.740635 7.649359 7.230130 11.270887 8.083603 34 H 2.445986 4.195748 3.181164 7.097616 3.785462 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781193 6.924267 42 H 7.639223 10.054426 9.630718 13.933067 10.621334 43 H 6.510206 8.773481 8.659130 13.614187 9.865132 44 H 3.389477 5.162142 5.012129 9.861801 6.124737 45 H 2.567881 3.954258 3.546388 8.108504 4.479397 46 H 2.769444 4.792780 4.198934 8.597072 5.102485 47 H 2.685320 4.465109 4.391719 9.445842 5.586995 48 H 3.436883 5.698992 5.407389 10.257713 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029013 7.928262 6.721063 27 C 8.705567 9.613124 9.370698 8.156619 7.073586 28 C 10.085684 10.994664 10.729916 9.494982 8.434875 29 C 10.841098 11.849039 11.710622 10.531134 9.390515 30 C 10.317588 11.424339 11.447892 10.363320 9.135149 31 C 8.963808 10.093231 10.176064 9.142614 7.883899 32 H 7.917780 8.355867 8.079536 7.322077 6.826706 33 H 9.088050 10.045302 10.103822 9.211413 8.163299 34 H 5.109473 5.999512 5.842555 4.729560 3.542730 35 H 6.797258 8.065740 8.394293 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061023 8.686973 7.420015 6.437873 42 H 11.917882 12.915123 12.748394 11.548519 10.429302 43 H 11.041049 12.199889 12.307099 11.269279 10.008634 44 H 7.079166 8.231558 8.542478 7.773665 6.544813 45 H 5.410668 6.504528 6.799875 6.087493 4.905371 46 H 6.455633 7.444960 7.325069 6.171717 4.940315 47 H 6.781536 7.939880 8.095315 7.133431 5.819757 48 H 7.837392 8.942277 8.944822 7.837689 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632436 5.621128 6.441401 7.202600 7.212389 33 H 3.159442 3.675159 4.079855 4.074804 3.605338 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332947 9.145108 10.510872 11.152286 10.504653 38 H 10.048690 10.634210 12.017463 12.841776 12.370604 39 H 8.152581 8.197112 9.483137 10.611956 10.585448 40 H 5.907096 6.143073 7.482420 8.487845 8.324923 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984998 4.916948 4.971739 4.037025 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649364 4.728940 5.435007 5.218838 47 H 4.008403 4.724706 5.634920 5.958559 5.406877 48 H 2.672288 3.194733 3.928172 4.238162 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475110 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010020 4.969389 0.000000 35 H 2.826930 7.126644 4.785350 3.487393 0.000000 36 H 7.859428 8.783226 8.577362 5.236174 5.210872 37 H 9.129113 8.378842 9.263284 5.637384 6.806621 38 H 11.024141 9.108321 10.881039 7.021771 8.932119 39 H 9.440375 7.369175 9.486246 5.014728 8.081935 40 H 7.132105 6.466855 7.583377 2.759712 5.632364 41 H 3.363347 5.283839 4.234984 3.181685 4.520638 42 H 3.383818 7.982203 4.839185 6.933179 6.051493 43 H 2.132395 7.998765 4.107300 6.554534 4.561649 44 H 2.797585 5.158135 2.682898 3.643477 2.564171 45 H 4.097906 4.599056 3.786455 2.557934 3.027848 46 H 4.243009 7.410251 6.252589 2.657550 3.060027 47 H 4.430190 8.593118 6.840828 3.887167 2.515055 48 H 3.071197 7.888890 5.748354 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818541 10.104447 7.357848 5.461407 42 H 11.090581 12.234567 13.913028 11.588408 9.506416 43 H 9.720787 11.144219 13.114242 11.544320 9.240881 44 H 6.057824 7.089700 9.035813 8.288291 6.108078 45 H 4.862749 5.513403 7.320681 6.657456 4.598173 46 H 5.800475 6.886162 8.469143 6.398787 4.061239 47 H 5.352199 6.962523 8.868292 7.552964 5.162348 48 H 6.692195 8.111070 9.929697 8.105346 5.719451 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970756 4.510915 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490853 6.388980 6.052362 4.763450 4.409808 47 H 4.893706 6.871956 5.985335 4.911932 4.828103 48 H 3.557458 5.133455 4.547526 4.419069 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713186496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000475 0.000000067 2 9 0.000000319 0.000000910 0.000000508 3 9 -0.000000131 0.000000527 0.000000005 4 8 -0.000000083 0.000000002 -0.000000036 5 7 0.000000484 -0.000000135 0.000000433 6 7 0.000000479 -0.000000300 0.000000333 7 7 0.000000861 -0.000000306 0.000000548 8 7 -0.000000197 -0.000000046 -0.000000123 9 7 -0.000000539 -0.000001778 -0.000000968 10 6 0.000000659 -0.000000642 0.000000455 11 6 0.000000671 -0.000000129 0.000000528 12 6 0.000000355 0.000000110 0.000000363 13 6 0.000000085 0.000000354 0.000000109 14 6 -0.000000098 0.000000505 0.000000106 15 6 -0.000000414 0.000000709 -0.000000141 16 6 -0.000000191 0.000000386 -0.000000084 17 6 -0.000000113 0.000000076 -0.000000081 18 6 -0.000000158 -0.000000173 -0.000000118 19 6 -0.000000288 -0.000001619 -0.000000677 20 6 -0.000000243 -0.000000501 -0.000000332 21 6 -0.000000152 -0.000000667 -0.000000383 22 6 -0.000000275 -0.000000988 -0.000000469 23 6 -0.000000453 -0.000001135 -0.000000687 24 6 -0.000000453 -0.000000996 -0.000000755 25 6 -0.000000371 -0.000000696 -0.000000481 26 6 0.000000076 0.000000517 0.000000174 27 6 -0.000000074 0.000000438 0.000000100 28 6 -0.000000037 0.000000611 0.000000220 29 6 0.000000105 0.000000932 0.000000293 30 6 0.000000195 0.000001033 0.000000466 31 6 0.000000223 0.000000791 0.000000464 32 1 0.000000706 -0.000000831 0.000000350 33 1 0.000000717 0.000000229 0.000000611 34 1 -0.000000111 -0.000000080 -0.000000126 35 1 0.000000016 0.000000740 0.000000224 36 1 -0.000000096 0.000000030 -0.000000079 37 1 -0.000000049 -0.000000561 -0.000000202 38 1 -0.000000163 -0.000001156 -0.000000470 39 1 -0.000000527 -0.000001152 -0.000000766 40 1 -0.000000422 -0.000000547 -0.000000498 41 1 -0.000000158 0.000000210 -0.000000079 42 1 0.000000094 0.000001075 0.000000385 43 1 0.000000297 0.000001255 0.000000609 44 1 0.000000485 0.000000358 0.000000501 45 1 0.000000364 0.000000007 0.000000286 46 1 -0.000000511 0.000000473 -0.000000297 47 1 -0.000000506 0.000000833 -0.000000200 48 1 -0.000000396 0.000000854 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000050 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 155 DE= -2.09D-11 DEPred=-2.84D-12 R= 7.36D+00 Trust test= 7.36D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.60170704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51286805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85641 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00001 -0.00001 3.11735 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00001 0.00001 -3.11522 D13 0.03497 -0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56402 -0.00000 0.00000 -0.00003 -0.00003 -1.56405 D15 2.57671 -0.00000 0.00000 -0.00004 -0.00004 2.57668 D16 0.53668 -0.00000 0.00000 -0.00004 -0.00004 0.53665 D17 1.54649 -0.00000 0.00000 -0.00004 -0.00004 1.54645 D18 -0.59596 -0.00000 0.00000 -0.00005 -0.00005 -0.59600 D19 -2.63599 -0.00000 0.00000 -0.00005 -0.00005 -2.63603 D20 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 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3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.408550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926606 6.672201 2 9 0 -1.993587 10.817237 2.821821 3 9 0 2.363539 9.382183 -0.058461 4 8 0 1.085029 8.419811 4.465506 5 7 0 1.126380 11.195092 5.090726 6 7 0 2.138333 10.916558 5.943602 7 7 0 2.709332 12.614108 4.570800 8 7 0 -0.491441 7.381729 6.489784 9 7 0 3.767695 4.254621 11.992256 10 6 0 3.059538 11.790700 5.592868 11 6 0 1.488282 12.206410 4.283094 12 6 0 -0.102305 10.427921 5.114142 13 6 0 -0.055359 9.191517 4.177612 14 6 0 -1.350360 8.337800 4.372576 15 6 0 -1.366086 7.115840 3.443477 16 6 0 -1.476986 7.878978 5.802319 17 6 0 -2.193304 7.229904 8.033603 18 6 0 -0.873911 7.013871 7.765438 19 6 0 2.984741 4.723055 11.280278 20 6 0 0.121517 6.431388 8.682715 21 6 0 -0.114387 6.372647 10.060452 22 6 0 0.817967 5.811179 10.914690 23 6 0 2.013828 5.303015 10.398426 24 6 0 2.264744 5.363686 9.025152 25 6 0 1.323228 5.924326 8.178941 26 6 0 0.067491 9.650295 2.727965 27 6 0 1.176733 9.297969 1.963413 28 6 0 1.279852 9.738288 0.655710 29 6 0 0.315428 10.527900 0.056543 30 6 0 -0.796433 10.886756 0.807884 31 6 0 -0.896786 10.445713 2.113904 32 1 0 4.015527 11.841468 6.094937 33 1 0 0.838795 12.609985 3.519861 34 1 0 0.919194 7.979486 5.321648 35 1 0 -2.207802 8.972040 4.139011 36 1 0 -2.743517 7.004432 8.934293 37 1 0 -1.027600 6.783577 10.475240 38 1 0 0.628526 5.771674 11.980926 39 1 0 3.192404 4.969846 8.626545 40 1 0 1.512484 5.966245 7.113610 41 1 0 1.953117 8.682000 2.395798 42 1 0 0.435090 10.851219 -0.970233 43 1 0 -1.586113 11.502903 0.395099 44 1 0 -0.929112 11.081878 4.837994 45 1 0 -0.242603 10.104504 6.144834 46 1 0 -0.482446 6.499393 3.616582 47 1 0 -2.255718 6.510053 3.627331 48 1 0 -1.374934 7.425205 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649278 4.234055 4.798648 0.000000 5 N 5.479488 3.876196 5.597439 2.845135 0.000000 6 N 5.970010 5.179589 6.199176 3.086739 1.352416 7 N 7.663359 5.329646 5.656410 4.499063 2.188530 8 N 2.551466 5.245293 7.418371 2.767774 4.372236 9 N 9.342498 12.663221 13.171306 9.010964 10.137939 10 C 7.248474 5.844691 6.182466 4.066021 2.084225 11 C 6.630727 4.023497 5.252754 3.812377 1.343877 12 C 4.117048 2.997206 5.824927 2.421362 1.448713 13 C 4.044884 2.870167 4.881776 1.406733 2.498919 14 C 2.846840 2.994359 5.875191 2.438541 3.848910 15 C 3.698407 3.805331 5.595532 2.958522 5.056295 16 C 1.734963 4.217061 7.166449 2.939981 4.275569 17 C 1.718592 6.330206 9.533027 4.989455 5.950088 18 C 2.540229 6.337082 8.792234 4.087012 5.351436 19 C 8.188028 11.552848 12.274378 7.982232 9.146110 20 C 3.985085 7.619673 9.494315 4.760992 6.050209 21 C 4.700178 8.699629 10.843884 6.077245 7.035173 22 C 6.072749 9.922700 11.642633 6.961915 7.937267 23 C 6.758696 10.191710 11.229799 6.765842 7.979713 24 C 6.291632 9.292788 9.933283 5.614446 7.126071 25 C 4.977397 7.977504 8.994099 4.480378 6.112022 26 C 5.272499 2.370360 3.620481 2.359772 3.015010 27 C 6.427273 3.618835 2.345969 2.653307 3.658101 28 C 7.589745 4.070819 1.345819 4.036196 4.670674 29 C 7.834292 3.614143 2.349607 4.947250 5.142547 30 C 6.921644 2.343918 3.605512 4.796239 4.704786 31 C 5.608278 1.357257 4.059555 3.682649 3.676444 32 H 8.034918 6.918944 6.829455 4.790679 3.126246 33 H 6.814276 3.423974 5.054497 4.302608 2.133598 34 H 4.124313 4.773495 5.744498 0.976917 3.230538 35 H 2.846438 2.277197 6.219658 3.354742 4.118798 36 H 2.454007 7.243079 10.611567 6.052366 6.878282 37 H 4.423935 8.705077 11.367121 6.577033 7.286570 38 H 6.769692 10.780648 12.688297 7.981389 8.782721 39 H 7.115330 9.735569 9.776762 5.801512 7.451454 40 H 4.919002 7.365060 7.989463 3.635266 5.619785 41 H 6.570227 4.507461 2.584973 2.259649 3.776475 42 H 8.865946 4.503254 2.590041 5.990110 6.109939 43 H 7.357139 2.554438 4.505876 5.762697 5.431508 44 H 4.185139 2.295233 6.140503 3.358885 2.074064 45 H 3.535572 3.823133 6.767170 2.724140 2.043195 46 H 4.195039 4.643163 5.469556 2.620240 5.177935 47 H 3.434913 4.389692 6.570520 3.938313 5.960681 48 H 4.593047 3.474052 4.882160 3.364396 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439486 6.426915 0.000000 9 N 9.144530 11.228497 7.628646 0.000000 10 C 1.317482 1.358406 5.731748 9.911919 0.000000 11 C 2.200812 1.319075 5.662714 11.307425 2.087384 12 C 2.438695 3.602769 3.364981 10.019730 3.476148 13 C 3.302540 4.417266 2.968440 10.002867 4.296660 14 C 4.614011 5.899764 2.476769 10.046211 5.732263 15 C 5.742563 6.936198 3.180517 10.374195 6.786778 16 C 4.724128 6.439204 1.300447 8.885829 5.993788 17 C 6.059917 8.063280 2.302774 7.749629 7.372272 18 C 5.255822 7.376178 1.381628 6.857402 6.558215 19 C 8.219245 10.361547 6.488546 1.157307 9.072146 20 C 5.629125 7.863248 2.467350 5.383864 6.848457 21 C 6.532253 8.778696 3.729623 4.825812 7.706388 22 C 7.247067 9.492209 4.874523 3.504985 8.312707 23 C 7.167483 9.375341 5.086738 2.591423 8.141066 24 C 6.351875 8.521005 4.254074 3.506079 7.329310 25 C 5.530237 7.726135 2.875813 4.827494 6.642056 26 C 4.028912 4.377163 4.428327 11.341600 4.662762 27 C 4.403000 4.488219 5.190646 11.520682 4.788696 28 C 5.485172 5.063762 6.536609 12.836559 5.635176 29 C 6.175072 5.519200 7.206665 13.918816 6.306799 30 C 5.915179 5.425281 6.682979 13.780662 6.211417 31 C 4.909199 4.872614 5.357297 12.556626 5.437342 32 H 2.098147 2.150839 6.352790 9.612494 1.081002 33 H 3.229708 2.145554 6.158297 12.254470 3.146472 34 H 3.240296 5.024748 1.926589 8.153870 4.379496 35 H 5.091816 6.134274 3.316794 10.937736 6.148449 36 H 6.934077 8.957796 3.345120 7.701200 8.230975 37 H 6.902203 9.100669 4.065602 5.629548 8.100219 38 H 8.074567 10.298477 5.830888 3.486540 9.107458 39 H 6.608527 8.667016 4.894246 3.488626 7.466251 40 H 5.125057 7.217507 2.531495 5.640640 6.215329 41 H 4.196960 4.556750 4.942397 10.723170 4.594502 42 H 7.120844 6.243637 8.279351 14.921376 7.130543 43 H 6.708292 6.092792 7.438250 14.686555 6.977228 44 H 3.264800 3.956943 4.075667 10.947826 4.120873 45 H 2.523645 4.182059 2.755796 9.192168 3.748608 46 H 5.638692 6.963313 3.005642 9.656843 6.667030 47 H 6.640037 7.924731 3.473633 10.551798 7.746001 48 H 6.091847 6.952059 4.187230 11.338746 6.995379 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388736 1.551768 0.000000 14 C 4.799171 2.544832 1.563289 0.000000 15 C 5.896293 3.918946 2.562303 1.535141 0.000000 16 C 5.461458 2.976650 2.526550 1.506890 2.481696 17 C 7.237817 4.808621 4.825702 3.916772 4.665465 18 C 6.683497 4.390955 4.276057 3.673051 4.351090 19 C 10.353771 8.949670 8.925090 8.920529 9.277423 20 C 7.387530 5.362564 5.286356 4.937422 5.489177 21 C 8.365358 6.396200 6.523597 6.143402 6.775209 22 C 9.237227 7.470446 7.587991 7.340621 7.892481 23 C 9.237443 7.659395 7.622369 7.539134 7.942385 24 C 8.361393 6.822419 6.598016 6.600061 6.885353 25 C 7.393880 5.630942 5.346557 5.240358 5.574652 26 C 3.312219 2.515427 1.525466 2.537261 2.998427 27 C 3.733231 3.583270 2.536151 3.621076 3.663087 28 C 4.392377 4.718428 3.805987 4.763872 4.652941 29 C 4.696458 5.075806 4.348174 5.118548 5.093227 30 C 4.363312 4.385909 3.844228 4.417130 4.635801 31 C 3.673416 3.103699 2.557323 3.122600 3.616083 32 H 3.130963 4.462804 5.222116 6.635885 7.636987 33 H 1.080384 2.861609 3.594172 4.875561 5.920554 34 H 4.389686 2.661081 1.930697 2.485961 3.081545 35 H 4.913547 2.739267 2.163948 1.091797 2.153539 36 H 8.161027 5.769734 5.885198 4.952578 5.662049 37 H 8.606943 6.548190 6.812015 6.305735 7.047742 38 H 10.069838 8.328714 8.547206 8.269703 8.869797 39 H 8.610312 7.278920 6.939991 7.076445 7.228370 40 H 6.852158 5.148978 4.634716 4.618811 4.803916 41 H 4.024851 3.829151 2.732846 3.865112 3.816752 42 H 5.526590 6.122711 5.430972 6.168526 6.056246 43 H 5.006329 5.062276 4.689682 5.088593 5.346713 44 H 2.723285 1.089737 2.184722 2.814965 4.226710 45 H 3.298492 1.089316 2.176825 2.736653 4.182303 46 H 6.074376 4.221436 2.782929 2.168995 1.091234 47 H 6.848069 4.711421 3.512071 2.171571 1.091892 48 H 5.883457 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716682 1.399021 22 C 5.973185 4.402408 3.771831 2.452056 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717791 1.398217 26 C 3.869707 6.254541 5.763081 10.292235 6.769294 27 C 4.877803 7.244394 6.563973 10.535782 7.381043 28 C 6.127379 8.531594 7.912608 11.871843 8.758433 29 C 6.575977 8.989104 8.555115 12.914863 9.551433 30 C 5.869775 8.217957 7.963215 12.726332 9.094279 31 C 4.530913 6.860410 6.611951 11.482051 7.765374 32 H 6.778986 7.973364 7.071271 8.866910 7.150447 33 H 5.740634 7.649363 7.230130 11.270884 8.083602 34 H 2.445982 4.195738 3.181155 7.097613 3.785456 35 H 2.120253 4.266509 4.331820 9.798678 5.703148 36 H 3.489727 1.079266 2.204935 6.597065 2.932591 37 H 4.820585 2.742201 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673262 3.401413 40 H 3.783512 4.021950 2.686500 4.590663 2.147846 41 H 4.900494 7.147464 6.293471 9.781180 6.924258 42 H 7.639222 10.054423 9.630714 13.933059 10.621330 43 H 6.510205 8.773480 8.659130 13.614190 9.865133 44 H 3.389492 5.162150 5.012150 9.861841 6.124766 45 H 2.567875 3.954238 3.546395 8.108547 4.479420 46 H 2.769442 4.792781 4.198921 8.597035 5.102461 47 H 2.685322 4.465122 4.391713 9.445812 5.586980 48 H 3.436883 5.698998 5.407382 10.257684 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033768 9.073285 9.029011 7.928273 6.721076 27 C 8.705547 9.613104 9.370689 8.156624 7.073593 28 C 10.085664 10.994644 10.729906 9.494984 8.434880 29 C 10.841083 11.849024 11.710616 10.531140 9.390523 30 C 10.317576 11.424329 11.447891 10.363330 9.135160 31 C 8.963797 10.093222 10.176066 9.142627 7.883913 32 H 7.917671 8.355764 8.079491 7.322094 6.826722 33 H 9.088029 10.045282 10.103819 9.211428 8.163317 34 H 5.109451 5.999494 5.842550 4.729573 3.542747 35 H 6.797257 8.065740 8.394295 7.543094 6.170719 36 H 2.929114 4.246174 5.260308 5.270957 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267685 9.060999 8.686960 7.420018 6.437878 42 H 11.917866 12.915107 12.748387 11.548523 10.429307 43 H 11.041040 12.199882 12.307101 11.269291 10.008646 44 H 7.079174 8.231573 8.542514 7.773721 6.544869 45 H 5.410662 6.504535 6.799913 6.087559 4.905437 46 H 6.455617 7.444938 7.325033 6.171671 4.940272 47 H 6.781535 7.939872 8.095288 7.133387 5.819715 48 H 7.837382 8.942262 8.944796 7.837654 6.554613 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632471 5.621178 6.441466 7.202667 7.212445 33 H 3.159394 3.675076 4.079771 4.074747 3.605317 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036649 4.988411 5.045189 4.093226 36 H 7.308959 8.319967 9.601896 10.029279 9.214234 37 H 8.332921 9.145078 10.510843 11.152261 10.504632 38 H 10.048669 10.634183 12.017436 12.841754 12.370587 39 H 8.152603 8.197128 9.483149 10.611970 10.585467 40 H 5.907124 6.143097 7.482439 8.487864 8.324944 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143812 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737676 3.984988 4.916935 4.971725 4.037011 45 H 3.460847 4.488797 5.708105 6.128455 5.422332 46 H 3.319677 3.649366 4.728942 5.435011 5.218843 47 H 4.008402 4.724704 5.634917 5.958559 5.406878 48 H 2.672287 3.194728 3.928169 4.238162 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475152 0.000000 33 H 3.110150 4.160921 0.000000 34 H 4.435052 5.010006 4.969348 0.000000 35 H 2.826930 7.126647 4.785368 3.487392 0.000000 36 H 7.859424 8.783140 8.577370 5.236162 5.210874 37 H 9.129091 8.378691 9.263248 5.637351 6.806618 38 H 11.024126 9.108186 10.881008 7.021746 8.932118 39 H 9.440397 7.369245 9.486276 5.014755 8.081940 40 H 7.132130 6.466929 7.583414 2.759757 5.632368 41 H 3.363347 5.283882 4.234891 3.181685 4.520638 42 H 3.383818 7.982278 4.839130 6.933179 6.051492 43 H 2.132396 7.998822 4.107304 6.554534 4.561649 44 H 2.797573 5.158134 2.682924 3.643486 2.564184 45 H 4.097899 4.599045 3.786469 2.557951 3.027839 46 H 4.243013 7.410248 6.252549 2.657540 3.060028 47 H 4.430190 8.593113 6.840814 3.887160 2.515054 48 H 3.071200 7.888904 5.748325 3.758125 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.708751 2.456378 0.000000 39 H 6.282468 4.951336 4.297472 0.000000 40 H 4.744077 4.291924 4.950758 2.470611 0.000000 41 H 8.223414 8.818507 10.104416 7.357862 5.461431 42 H 11.090579 12.234542 13.913005 11.588420 9.506433 43 H 9.720786 11.144201 13.114229 11.544339 9.240902 44 H 6.057830 7.089685 9.035817 8.288362 6.108152 45 H 4.862725 5.513365 7.320673 6.657543 4.598265 46 H 5.800479 6.886156 8.469126 6.398732 4.061182 47 H 5.352215 6.962538 8.868292 7.552908 5.162287 48 H 6.692204 8.111069 9.929685 8.105303 5.719411 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970741 4.510901 0.000000 45 H 4.571650 7.186169 6.067948 1.770420 0.000000 46 H 3.490853 6.388985 6.052367 4.763457 4.409808 47 H 4.893703 6.871955 5.985337 4.911942 4.828098 48 H 3.557451 5.133455 4.547531 4.419073 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4719292525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000016 -0.000018 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3051 2951. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 0.000000420 0.000000176 2 9 0.000000181 0.000000997 0.000000586 3 9 -0.000000162 0.000000532 0.000000092 4 8 -0.000000157 0.000000149 -0.000000257 5 7 0.000000665 -0.000000325 0.000000569 6 7 0.000000520 -0.000000936 0.000000137 7 7 0.000000804 -0.000000543 0.000000400 8 7 -0.000000113 0.000000020 -0.000000255 9 7 -0.000000283 -0.000001947 -0.000000723 10 6 0.000000487 -0.000000052 0.000000423 11 6 0.000000565 0.000000294 0.000000556 12 6 0.000000470 0.000000611 0.000000384 13 6 0.000000089 -0.000000272 0.000000294 14 6 -0.000000092 0.000000706 -0.000000155 15 6 -0.000000554 0.000000605 -0.000000223 16 6 0.000000124 0.000000174 0.000000096 17 6 0.000000063 0.000000031 -0.000000028 18 6 -0.000000340 -0.000000134 -0.000000007 19 6 -0.000000869 -0.000001246 -0.000001204 20 6 -0.000000264 -0.000000479 -0.000000546 21 6 -0.000000156 -0.000000733 -0.000000181 22 6 -0.000000327 -0.000001034 -0.000000408 23 6 -0.000000109 -0.000001322 -0.000000593 24 6 -0.000000335 -0.000001052 -0.000000490 25 6 -0.000000446 -0.000000557 -0.000000522 26 6 0.000000197 0.000000577 0.000000152 27 6 -0.000000152 0.000000450 0.000000173 28 6 0.000000006 0.000000692 -0.000000128 29 6 0.000000088 0.000000867 0.000000521 30 6 0.000000125 0.000001022 0.000000544 31 6 0.000000367 0.000000772 0.000000061 32 1 0.000000682 -0.000000955 0.000000385 33 1 0.000000753 0.000000198 0.000000771 34 1 -0.000000189 -0.000000073 -0.000000120 35 1 0.000000138 0.000000750 0.000000277 36 1 -0.000000183 0.000000074 -0.000000079 37 1 -0.000000055 -0.000000608 -0.000000236 38 1 -0.000000194 -0.000001168 -0.000000537 39 1 -0.000000571 -0.000001078 -0.000000782 40 1 -0.000000390 -0.000000522 -0.000000488 41 1 -0.000000126 0.000000162 -0.000000026 42 1 0.000000132 0.000001073 0.000000369 43 1 0.000000338 0.000001236 0.000000638 44 1 0.000000511 0.000000310 0.000000599 45 1 0.000000291 0.000000009 0.000000286 46 1 -0.000000445 0.000000502 -0.000000250 47 1 -0.000000459 0.000000894 -0.000000176 48 1 -0.000000413 0.000000910 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000089 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.36D-11 DEPred=-3.41D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.14927969D-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: 0.44680 0.55320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.593643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672197 2 9 0 -1.993578 10.817245 2.821829 3 9 0 2.363535 9.382178 -0.058465 4 8 0 1.085028 8.419796 4.465499 5 7 0 1.126392 11.195086 5.090719 6 7 0 2.138364 10.916538 5.943567 7 7 0 2.709325 12.614121 4.570790 8 7 0 -0.491441 7.381730 6.489786 9 7 0 3.767692 4.254636 11.992270 10 6 0 3.059557 11.790694 5.592833 11 6 0 1.488270 12.206423 4.283101 12 6 0 -0.102292 10.427912 5.114146 13 6 0 -0.055356 9.191511 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366099 7.115845 3.443474 16 6 0 -1.476986 7.878975 5.802320 17 6 0 -2.193308 7.229892 8.033600 18 6 0 -0.873914 7.013866 7.765438 19 6 0 2.984738 4.723066 11.280290 20 6 0 0.121514 6.431387 8.682718 21 6 0 -0.114404 6.372623 10.060452 22 6 0 0.817950 5.811159 10.914693 23 6 0 2.013826 5.303023 10.398434 24 6 0 2.264756 5.363716 9.025165 25 6 0 1.323239 5.924351 8.178951 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176733 9.297963 1.963411 28 6 0 1.279850 9.738286 0.655709 29 6 0 0.315428 10.527903 0.056545 30 6 0 -0.796429 10.886762 0.807890 31 6 0 -0.896782 10.445717 2.113908 32 1 0 4.015556 11.841455 6.094883 33 1 0 0.838765 12.610012 3.519892 34 1 0 0.919195 7.979475 5.321643 35 1 0 -2.207800 8.972048 4.139017 36 1 0 -2.743524 7.004416 8.934288 37 1 0 -1.027628 6.783531 10.475236 38 1 0 0.628498 5.771636 11.980926 39 1 0 3.192426 4.969897 8.626562 40 1 0 1.512506 5.966288 7.113622 41 1 0 1.953114 8.681990 2.395792 42 1 0 0.435090 10.851224 -0.970230 43 1 0 -1.586107 11.502914 0.395108 44 1 0 -0.929102 11.081869 4.838008 45 1 0 -0.242581 10.104491 6.144838 46 1 0 -0.482461 6.499393 3.616572 47 1 0 -2.255733 6.510061 3.627331 48 1 0 -1.374950 7.425214 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479503 3.876188 5.597433 2.845143 0.000000 6 N 5.970040 5.179581 6.199142 3.086733 1.352415 7 N 7.663374 5.329627 5.656415 4.499087 2.188530 8 N 2.551466 5.245292 7.418374 2.767774 4.372237 9 N 9.342498 12.663216 13.171316 9.010967 10.137935 10 C 7.248500 5.844676 6.182440 4.066029 2.084225 11 C 6.630735 4.023481 5.252776 3.812403 1.343877 12 C 4.117059 2.997208 5.824926 2.421363 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698399 3.805329 5.595534 2.958521 5.056296 16 C 1.734963 4.217063 7.166451 2.939982 4.275575 17 C 1.718592 6.330208 9.533030 4.989459 5.950102 18 C 2.540229 6.337082 8.792237 4.087015 5.351443 19 C 8.188028 11.552843 12.274387 7.982235 9.146107 20 C 3.985085 7.619671 9.494320 4.760995 6.050212 21 C 4.700176 8.699633 10.843896 6.077257 7.035195 22 C 6.072748 9.922702 11.642645 6.961926 7.937283 23 C 6.758696 10.191706 11.229806 6.765846 7.979711 24 C 6.291633 9.292780 9.933284 5.614440 7.126051 25 C 4.977398 7.977495 8.994098 4.480370 6.112002 26 C 5.272502 2.370360 3.620481 2.359772 3.015005 27 C 6.427276 3.618835 2.345969 2.653306 3.658096 28 C 7.589747 4.070819 1.345819 4.036195 4.670667 29 C 7.834294 3.614143 2.349607 4.947249 5.142538 30 C 6.921647 2.343918 3.605512 4.796239 4.704777 31 C 5.608281 1.357258 4.059555 3.682649 3.676436 32 H 8.034950 6.918929 6.829415 4.790682 3.126245 33 H 6.814272 3.423955 5.054550 4.302641 2.133598 34 H 4.124317 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277197 6.219659 3.354741 4.118794 36 H 2.454006 7.243081 10.611569 6.052370 6.878298 37 H 4.423932 8.705087 11.367137 6.577052 7.286607 38 H 6.769690 10.780654 12.688313 7.981404 8.782747 39 H 7.115332 9.735555 9.776757 5.801498 7.451420 40 H 4.919006 7.365046 7.989455 3.635244 5.619747 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109929 43 H 7.357141 2.554438 4.505876 5.762696 5.431498 44 H 4.185141 2.295237 6.140509 3.358886 2.074062 45 H 3.535592 3.823140 6.767167 2.724137 2.043196 46 H 4.195033 4.643160 5.469555 2.620238 5.177938 47 H 3.434898 4.389691 6.570523 3.938312 5.960681 48 H 4.593038 3.474048 4.882165 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426925 0.000000 9 N 9.144531 11.228513 7.628647 0.000000 10 C 1.317482 1.358406 5.731760 9.911933 0.000000 11 C 2.200812 1.319075 5.662719 11.307430 2.087384 12 C 2.438695 3.602768 3.364974 10.019716 3.476148 13 C 3.302533 4.417274 2.968438 10.002865 4.296659 14 C 4.614011 5.899767 2.476770 10.046215 5.732266 15 C 5.742560 6.936206 3.180525 10.374210 6.786780 16 C 4.724139 6.439213 1.300447 8.885830 5.993801 17 C 6.059948 8.063298 2.302774 7.749629 7.372302 18 C 5.255842 7.376194 1.381629 6.857402 6.558238 19 C 8.219248 10.361563 6.488546 1.157307 9.072162 20 C 5.629140 7.863264 2.467350 5.383864 6.848479 21 C 6.532294 8.778731 3.729626 4.825811 7.706435 22 C 7.247101 9.492243 4.874525 3.504984 8.312751 23 C 7.167489 9.375357 5.086739 2.591423 8.141083 24 C 6.351854 8.521001 4.254074 3.506079 7.329301 25 C 5.530216 7.726129 2.875812 4.827494 6.642046 26 C 4.028892 4.377163 4.428327 11.341601 4.662748 27 C 4.402972 4.488226 5.190648 11.520688 4.788678 28 C 5.485141 5.063762 6.536611 12.836565 5.635151 29 C 6.175043 5.519190 7.206666 13.918819 6.306771 30 C 5.915157 5.425265 6.682980 13.780662 6.211393 31 C 4.909182 4.872602 5.357297 12.556625 5.437324 32 H 2.098146 2.150840 6.352804 9.612515 1.081002 33 H 3.229708 2.145554 6.158299 12.254473 3.146472 34 H 3.240293 5.024768 1.926591 8.153872 4.379507 35 H 5.091815 6.134267 3.316793 10.937735 6.148446 36 H 6.934114 8.957816 3.345121 7.701200 8.231010 37 H 6.902265 9.100718 4.065605 5.629547 8.100285 38 H 8.074615 10.298522 5.830890 3.486540 9.107515 39 H 6.608483 8.666997 4.894244 3.488627 7.466219 40 H 5.125008 7.217483 2.531492 5.640640 6.215293 41 H 4.196931 4.556767 4.942399 10.723177 4.594488 42 H 7.120814 6.243625 8.279353 14.921381 7.130513 43 H 6.708273 6.092769 7.438250 14.686554 6.977202 44 H 3.264804 3.956937 4.075653 10.947805 4.120872 45 H 2.523654 4.182059 2.755785 9.192146 3.748613 46 H 5.638687 6.963327 3.005654 9.656865 6.667035 47 H 6.640036 7.924737 3.473641 10.551815 7.746004 48 H 6.091838 6.952064 4.187238 11.338764 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976650 2.526550 1.506890 2.481697 17 C 7.237825 4.808626 4.825705 3.916773 4.665462 18 C 6.683504 4.390952 4.276058 3.673052 4.351095 19 C 10.353777 8.949656 8.925088 8.920532 9.277438 20 C 7.387537 5.362557 5.286355 4.937424 5.489186 21 C 8.365379 6.396206 6.523605 6.143406 6.775214 22 C 9.237247 7.470448 7.587997 7.340625 7.892489 23 C 9.237448 7.659383 7.622367 7.539137 7.942399 24 C 8.361384 6.822394 6.598007 6.600063 6.885371 25 C 7.393870 5.630917 5.346547 5.240359 5.574669 26 C 3.312228 2.515427 1.525467 2.537261 2.998427 27 C 3.733251 3.583270 2.536151 3.621077 3.663088 28 C 4.392393 4.718428 3.805988 4.763872 4.652942 29 C 4.696463 5.075807 4.348174 5.118548 5.093226 30 C 4.363307 4.385910 3.844229 4.417130 4.635800 31 C 3.673412 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222112 6.635887 7.636987 33 H 1.080384 2.861607 3.594189 4.875564 5.920568 34 H 4.389705 2.661078 1.930696 2.485963 3.081549 35 H 4.913540 2.739266 2.163948 1.091797 2.153539 36 H 8.161035 5.769741 5.885201 4.952577 5.662045 37 H 8.606976 6.548209 6.812029 6.305740 7.047742 38 H 10.069866 8.328723 8.547216 8.269707 8.869803 39 H 8.610291 7.278885 6.939976 7.076446 7.228392 40 H 6.852133 5.148939 4.634696 4.618811 4.803940 41 H 4.024879 3.829149 2.732846 3.865113 3.816755 42 H 5.526594 6.122712 5.430972 6.168526 6.056246 43 H 5.006317 5.062278 4.689683 5.088593 5.346711 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298489 1.089316 2.176825 2.736656 4.182304 46 H 6.074392 4.221435 2.782927 2.168995 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763083 10.292236 6.769295 27 C 4.877804 7.244397 6.563976 10.535787 7.381046 28 C 6.127380 8.531597 7.912611 11.871849 8.758437 29 C 6.575978 8.989106 8.555117 12.914867 9.551435 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860412 6.611952 11.482050 7.765374 32 H 6.779001 7.973402 7.071300 8.866932 7.150475 33 H 5.740634 7.649360 7.230130 11.270886 8.083603 34 H 2.445984 4.195743 3.181160 7.097615 3.785459 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054425 9.630716 13.933063 10.621332 43 H 6.510206 8.773481 8.659131 13.614189 9.865133 44 H 3.389484 5.162146 5.012139 9.861820 6.124751 45 H 2.567878 3.954248 3.546391 8.108525 4.479408 46 H 2.769444 4.792782 4.198929 8.597056 5.102475 47 H 2.685321 4.465115 4.391716 9.445828 5.586988 48 H 3.436883 5.698995 5.407386 10.257700 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073292 9.029012 7.928267 6.721070 27 C 8.705557 9.613115 9.370694 8.156621 7.073589 28 C 10.085674 10.994654 10.729911 9.494983 8.434877 29 C 10.841091 11.849032 11.710619 10.531137 9.390519 30 C 10.317583 11.424335 11.447892 10.363325 9.135155 31 C 8.963803 10.093227 10.176066 9.142621 7.883906 32 H 7.917729 8.355819 8.079516 7.322087 6.826714 33 H 9.088040 10.045293 10.103821 9.211421 8.163308 34 H 5.109463 5.999504 5.842553 4.729567 3.542738 35 H 6.797257 8.065740 8.394294 7.543093 6.170717 36 H 2.929110 4.246171 5.260308 5.270961 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061011 8.686966 7.420016 6.437875 42 H 11.917875 12.915116 12.748391 11.548521 10.429304 43 H 11.041045 12.199886 12.307100 11.269285 10.008640 44 H 7.079170 8.231565 8.542496 7.773691 6.544840 45 H 5.410665 6.504532 6.799893 6.087525 4.905402 46 H 6.455627 7.444951 7.325053 6.171696 4.940296 47 H 6.781536 7.939876 8.095302 7.133410 5.819737 48 H 7.837388 8.942271 8.944811 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621150 6.441430 7.202630 7.212415 33 H 3.159421 3.675122 4.079818 4.074779 3.605330 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308962 8.319970 9.601899 10.029280 9.214235 37 H 8.332935 9.145094 10.510858 11.152275 10.504643 38 H 10.048680 10.634197 12.017450 12.841765 12.370597 39 H 8.152592 8.197120 9.483142 10.611962 10.585457 40 H 5.907109 6.143084 7.482429 8.487854 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916942 4.971732 4.037019 45 H 3.460847 4.488795 5.708104 6.128455 5.422335 46 H 3.319675 3.649365 4.728941 5.435008 5.218839 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672288 3.194733 3.928172 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010014 4.969371 0.000000 35 H 2.826930 7.126645 4.785357 3.487392 0.000000 36 H 7.859427 8.783185 8.577364 5.236168 5.210873 37 H 9.129103 8.378770 9.263266 5.637368 6.806620 38 H 11.024135 9.108258 10.881024 7.021759 8.932119 39 H 9.440386 7.369210 9.486261 5.014741 8.081937 40 H 7.132117 6.466891 7.583396 2.759734 5.632366 41 H 3.363347 5.283858 4.234942 3.181685 4.520639 42 H 3.383818 7.982237 4.839161 6.933178 6.051494 43 H 2.132396 7.998792 4.107303 6.554534 4.561649 44 H 2.797580 5.158134 2.682909 3.643481 2.564176 45 H 4.097903 4.599051 3.786461 2.557942 3.027843 46 H 4.243010 7.410250 6.252571 2.657545 3.060027 47 H 4.430190 8.593116 6.840822 3.887163 2.515055 48 H 3.071197 7.888897 5.748341 3.758131 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818525 10.104432 7.357854 5.461418 42 H 11.090581 12.234555 13.913017 11.588413 9.506424 43 H 9.720787 11.144212 13.114237 11.544329 9.240891 44 H 6.057826 7.089693 9.035815 8.288325 6.108113 45 H 4.862737 5.513385 7.320678 6.657498 4.598217 46 H 5.800479 6.886160 8.469136 6.398762 4.061213 47 H 5.352207 6.962530 8.868292 7.552937 5.162320 48 H 6.692199 8.111070 9.929692 8.105327 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970749 4.510909 0.000000 45 H 4.571645 7.186170 6.067953 1.770419 0.000000 46 H 3.490853 6.388982 6.052363 4.763452 4.409808 47 H 4.893706 6.871957 5.985336 4.911936 4.828100 48 H 3.557457 5.133456 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715587338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000008 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2836 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000478 0.000000080 2 9 0.000000280 0.000000932 0.000000534 3 9 -0.000000112 0.000000528 0.000000014 4 8 -0.000000112 0.000000036 -0.000000075 5 7 0.000000436 -0.000000354 0.000000593 6 7 0.000000425 -0.000000284 0.000000272 7 7 0.000001090 -0.000000407 0.000000591 8 7 -0.000000207 -0.000000007 -0.000000228 9 7 -0.000000326 -0.000001916 -0.000000787 10 6 0.000000642 -0.000000451 0.000000392 11 6 0.000000570 -0.000000081 0.000000495 12 6 0.000000406 0.000000259 0.000000341 13 6 0.000000071 0.000000277 0.000000130 14 6 -0.000000086 0.000000544 0.000000051 15 6 -0.000000445 0.000000655 -0.000000174 16 6 -0.000000103 0.000000291 -0.000000017 17 6 -0.000000060 0.000000089 -0.000000061 18 6 -0.000000225 -0.000000168 -0.000000068 19 6 -0.000000886 -0.000001252 -0.000001202 20 6 -0.000000234 -0.000000488 -0.000000438 21 6 -0.000000118 -0.000000700 -0.000000239 22 6 -0.000000032 -0.000001077 -0.000000521 23 6 -0.000000254 -0.000001256 -0.000000516 24 6 -0.000000482 -0.000001054 -0.000000458 25 6 -0.000000323 -0.000000707 -0.000000474 26 6 0.000000133 0.000000505 0.000000153 27 6 -0.000000130 0.000000466 0.000000138 28 6 -0.000000055 0.000000628 0.000000179 29 6 0.000000133 0.000000910 0.000000324 30 6 0.000000160 0.000001037 0.000000467 31 6 0.000000284 0.000000729 0.000000430 32 1 0.000000667 -0.000000847 0.000000361 33 1 0.000000700 0.000000230 0.000000582 34 1 -0.000000107 -0.000000089 -0.000000122 35 1 0.000000042 0.000000740 0.000000240 36 1 -0.000000127 0.000000046 -0.000000065 37 1 -0.000000069 -0.000000524 -0.000000211 38 1 -0.000000179 -0.000001112 -0.000000542 39 1 -0.000000598 -0.000001143 -0.000000790 40 1 -0.000000438 -0.000000562 -0.000000517 41 1 -0.000000146 0.000000211 -0.000000073 42 1 0.000000102 0.000001077 0.000000376 43 1 0.000000292 0.000001251 0.000000608 44 1 0.000000503 0.000000337 0.000000535 45 1 0.000000356 0.000000017 0.000000253 46 1 -0.000000511 0.000000490 -0.000000291 47 1 -0.000000496 0.000000847 -0.000000193 48 1 -0.000000401 0.000000867 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000088 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.77D-11 DEPred=-3.59D-11 R= 4.94D-01 Trust test= 4.94D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.70219704D-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: 0.45579 0.54421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 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0.00022 D115 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.088052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926604 6.672201 2 9 0 -1.993584 10.817237 2.821822 3 9 0 2.363543 9.382185 -0.058459 4 8 0 1.085029 8.419804 4.465503 5 7 0 1.126384 11.195090 5.090722 6 7 0 2.138347 10.916550 5.943583 7 7 0 2.709324 12.614118 4.570794 8 7 0 -0.491441 7.381728 6.489784 9 7 0 3.767692 4.254622 11.992260 10 6 0 3.059544 11.790701 5.592849 11 6 0 1.488271 12.206419 4.283097 12 6 0 -0.102300 10.427916 5.114144 13 6 0 -0.055358 9.191514 4.177612 14 6 0 -1.350361 8.337799 4.372576 15 6 0 -1.366091 7.115842 3.443475 16 6 0 -1.476985 7.878976 5.802320 17 6 0 -2.193304 7.229903 8.033603 18 6 0 -0.873912 7.013870 7.765439 19 6 0 2.984738 4.723056 11.280282 20 6 0 0.121516 6.431387 8.682717 21 6 0 -0.114391 6.372641 10.060453 22 6 0 0.817962 5.811174 10.914692 23 6 0 2.013826 5.303015 10.398429 24 6 0 2.264746 5.363692 9.025157 25 6 0 1.323230 5.924331 8.178945 26 6 0 0.067493 9.650294 2.727965 27 6 0 1.176735 9.297968 1.963414 28 6 0 1.279855 9.738289 0.655711 29 6 0 0.315431 10.527902 0.056545 30 6 0 -0.796430 10.886757 0.807886 31 6 0 -0.896784 10.445713 2.113905 32 1 0 4.015538 11.841467 6.094908 33 1 0 0.838774 12.610000 3.519877 34 1 0 0.919194 7.979479 5.321645 35 1 0 -2.207801 8.972043 4.139014 36 1 0 -2.743518 7.004432 8.934294 37 1 0 -1.027607 6.783566 10.475240 38 1 0 0.628518 5.771664 11.980927 39 1 0 3.192408 4.969856 8.626551 40 1 0 1.512489 5.966254 7.113614 41 1 0 1.953119 8.681998 2.395798 42 1 0 0.435094 10.851222 -0.970230 43 1 0 -1.586109 11.502905 0.395101 44 1 0 -0.929109 11.081872 4.838001 45 1 0 -0.242593 10.104498 6.144836 46 1 0 -0.482452 6.499393 3.616577 47 1 0 -2.255724 6.510055 3.627332 48 1 0 -1.374941 7.425208 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479491 3.876193 5.597432 2.845140 0.000000 6 N 5.970022 5.179586 6.199153 3.086736 1.352415 7 N 7.663362 5.329637 5.656407 4.499077 2.188530 8 N 2.551466 5.245294 7.418372 2.767774 4.372238 9 N 9.342498 12.663220 13.171309 9.010966 10.137941 10 C 7.248483 5.844684 6.182447 4.066026 2.084225 11 C 6.630726 4.023489 5.252762 3.812391 1.343877 12 C 4.117050 2.997209 5.824925 2.421363 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698406 3.805329 5.595536 2.958522 5.056295 16 C 1.734963 4.217062 7.166451 2.939981 4.275572 17 C 1.718592 6.330206 9.533029 4.989456 5.950092 18 C 2.540229 6.337082 8.792235 4.087013 5.351439 19 C 8.188027 11.552847 12.274380 7.982234 9.146112 20 C 3.985085 7.619673 9.494317 4.760993 6.050211 21 C 4.700177 8.699631 10.843887 6.077249 7.035181 22 C 6.072749 9.922701 11.642636 6.961919 7.937274 23 C 6.758696 10.191710 11.229801 6.765844 7.979715 24 C 6.291632 9.292787 9.933284 5.614446 7.126069 25 C 4.977397 7.977502 8.994099 4.480377 6.112019 26 C 5.272500 2.370360 3.620481 2.359771 3.015006 27 C 6.427275 3.618835 2.345969 2.653306 3.658096 28 C 7.589747 4.070819 1.345819 4.036195 4.670668 29 C 7.834294 3.614143 2.349607 4.947249 5.142540 30 C 6.921645 2.343918 3.605512 4.796239 4.704781 31 C 5.608279 1.357257 4.059555 3.682649 3.676440 32 H 8.034930 6.918937 6.829428 4.790681 3.126245 33 H 6.814269 3.423964 5.054522 4.302626 2.133598 34 H 4.124314 4.773495 5.744497 0.976917 3.230543 35 H 2.846438 2.277196 6.219661 3.354742 4.118795 36 H 2.454007 7.243079 10.611569 6.052367 6.878285 37 H 4.423934 8.705080 11.367125 6.577039 7.286581 38 H 6.769692 10.780650 12.688301 7.981394 8.782730 39 H 7.115330 9.735566 9.776761 5.801509 7.451448 40 H 4.919004 7.365057 7.989462 3.635261 5.619777 41 H 6.570228 4.507461 2.584973 2.259647 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109932 43 H 7.357140 2.554438 4.505876 5.762696 5.431503 44 H 4.185135 2.295237 6.140506 3.358886 2.074063 45 H 3.535577 3.823138 6.767167 2.724139 2.043195 46 H 4.195039 4.643160 5.469558 2.620239 5.177936 47 H 3.434909 4.389690 6.570526 3.938312 5.960681 48 H 4.593044 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426922 0.000000 9 N 9.144537 11.228512 7.628646 0.000000 10 C 1.317482 1.358406 5.731756 9.911934 0.000000 11 C 2.200812 1.319075 5.662718 11.307433 2.087384 12 C 2.438695 3.602768 3.364979 10.019726 3.476148 13 C 3.302536 4.417270 2.968440 10.002866 4.296660 14 C 4.614011 5.899765 2.476769 10.046213 5.732265 15 C 5.742561 6.936202 3.180520 10.374201 6.786779 16 C 4.724133 6.439209 1.300447 8.885829 5.993794 17 C 6.059930 8.063286 2.302774 7.749628 7.372284 18 C 5.255832 7.376185 1.381628 6.857402 6.558227 19 C 8.219252 10.361561 6.488546 1.157307 9.072161 20 C 5.629134 7.863258 2.467350 5.383863 6.848470 21 C 6.532270 8.778711 3.729624 4.825811 7.706408 22 C 7.247082 9.492225 4.874524 3.504984 8.312728 23 C 7.167491 9.375354 5.086739 2.591423 8.141080 24 C 6.351874 8.521014 4.254074 3.506078 7.329317 25 C 5.530236 7.726141 2.875813 4.827494 6.642061 26 C 4.028901 4.377162 4.428327 11.341601 4.662754 27 C 4.402983 4.488220 5.190647 11.520684 4.788684 28 C 5.485152 5.063758 6.536611 12.836560 5.635159 29 C 6.175054 5.519191 7.206666 13.918817 6.306781 30 C 5.915166 5.425271 6.682980 13.780662 6.211403 31 C 4.909190 4.872607 5.357297 12.556626 5.437332 32 H 2.098146 2.150840 6.352799 9.612513 1.081002 33 H 3.229708 2.145554 6.158300 12.254476 3.146472 34 H 3.240297 5.024760 1.926590 8.153871 4.379504 35 H 5.091815 6.134270 3.316793 10.937736 6.148447 36 H 6.934092 8.957801 3.345121 7.701200 8.230988 37 H 6.902226 9.100685 4.065603 5.629547 8.100243 38 H 8.074587 10.298495 5.830888 3.486540 9.107482 39 H 6.608519 8.667022 4.894245 3.488626 7.466252 40 H 5.125046 7.217509 2.531494 5.640640 6.215327 41 H 4.196941 4.556756 4.942398 10.723172 4.594491 42 H 7.120826 6.243627 8.279353 14.921378 7.130524 43 H 6.708282 6.092779 7.438251 14.686555 6.977214 44 H 3.264802 3.956940 4.075661 10.947818 4.120872 45 H 2.523650 4.182059 2.755792 9.192160 3.748611 46 H 5.638689 6.963320 3.005647 9.656852 6.667033 47 H 6.640036 7.924734 3.473635 10.551803 7.746003 48 H 6.091843 6.952062 4.187234 11.338753 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388742 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896298 3.918946 2.562303 1.535141 0.000000 16 C 5.461460 2.976649 2.526550 1.506890 2.481697 17 C 7.237818 4.808621 4.825702 3.916773 4.665466 18 C 6.683500 4.390952 4.276057 3.673052 4.351093 19 C 10.353779 8.949665 8.925089 8.920530 9.277429 20 C 7.387535 5.362561 5.286355 4.937423 5.489181 21 C 8.365365 6.396201 6.523599 6.143404 6.775212 22 C 9.237236 7.470446 7.587992 7.340622 7.892485 23 C 9.237449 7.659391 7.622368 7.539136 7.942390 24 C 8.361397 6.822412 6.598014 6.600062 6.885360 25 C 7.393882 5.630935 5.346555 5.240359 5.574659 26 C 3.312223 2.515427 1.525467 2.537262 2.998427 27 C 3.733239 3.583269 2.536151 3.621078 3.663090 28 C 4.392383 4.718427 3.805988 4.763873 4.652944 29 C 4.696458 5.075806 4.348174 5.118549 5.093228 30 C 4.363308 4.385910 3.844229 4.417131 4.635801 31 C 3.673414 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222114 6.635886 7.636987 33 H 1.080384 2.861607 3.594181 4.875562 5.920561 34 H 4.389698 2.661081 1.930697 2.485962 3.081546 35 H 4.913542 2.739266 2.163948 1.091797 2.153539 36 H 8.161026 5.769734 5.885198 4.952578 5.662050 37 H 8.606951 6.548193 6.812018 6.305737 7.047744 38 H 10.069847 8.328715 8.547209 8.269704 8.869801 39 H 8.610314 7.278910 6.939988 7.076446 7.228378 40 H 6.852158 5.148967 4.634711 4.618812 4.803925 41 H 4.024863 3.829149 2.732846 3.865113 3.816756 42 H 5.526590 6.122711 5.430972 6.168527 6.056247 43 H 5.006322 5.062277 4.689683 5.088593 5.346711 44 H 2.723279 1.089737 2.184722 2.814962 4.226707 45 H 3.298490 1.089316 2.176825 2.736654 4.182304 46 H 6.074384 4.221435 2.782927 2.168995 1.091234 47 H 6.848072 4.711420 3.512071 2.171571 1.091891 48 H 5.883462 4.244815 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763082 10.292236 6.769295 27 C 4.877804 7.244395 6.563974 10.535783 7.381044 28 C 6.127380 8.531596 7.912610 11.871845 8.758434 29 C 6.575979 8.989105 8.555116 12.914864 9.551434 30 C 5.869776 8.217958 7.963215 12.726332 9.094279 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.778994 7.973380 7.071286 8.866929 7.150463 33 H 5.740633 7.649357 7.230129 11.270889 8.083603 34 H 2.445982 4.195740 3.181157 7.097614 3.785457 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597065 2.932591 37 H 4.820586 2.742199 2.723910 4.581780 2.158159 38 H 6.859235 5.066607 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401413 40 H 3.783511 4.021952 2.686500 4.590662 2.147846 41 H 4.900495 7.147465 6.293472 9.781182 6.924260 42 H 7.639223 10.054425 9.630716 13.933060 10.621331 43 H 6.510206 8.773480 8.659130 13.614190 9.865134 44 H 3.389487 5.162144 5.012144 9.861833 6.124759 45 H 2.567876 3.954239 3.546392 8.108538 4.479415 46 H 2.769444 4.792785 4.198926 8.597043 5.102468 47 H 2.685321 4.465121 4.391715 9.445817 5.586983 48 H 3.436883 5.698998 5.407385 10.257691 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073287 9.029012 7.928272 6.721075 27 C 8.705550 9.613107 9.370691 8.156624 7.073593 28 C 10.085667 10.994647 10.729907 9.494985 8.434880 29 C 10.841085 11.849026 11.710617 10.531140 9.390522 30 C 10.317578 11.424331 11.447892 10.363329 9.135160 31 C 8.963799 10.093224 10.176067 9.142627 7.883912 32 H 7.917697 8.355791 8.079510 7.322103 6.826729 33 H 9.088031 10.045286 10.103824 9.211432 8.163319 34 H 5.109455 5.999498 5.842552 4.729572 3.542745 35 H 6.797257 8.065739 8.394294 7.543094 6.170719 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267688 9.061002 8.686962 7.420018 6.437878 42 H 11.917869 12.915110 12.748389 11.548523 10.429307 43 H 11.041041 12.199884 12.307101 11.269290 10.008645 44 H 7.079169 8.231567 8.542507 7.773711 6.544859 45 H 5.410660 6.504532 6.799906 6.087548 4.905425 46 H 6.455623 7.444945 7.325042 6.171681 4.940282 47 H 6.781536 7.939874 8.095292 7.133394 5.819722 48 H 7.837385 8.942266 8.944802 7.837663 6.554621 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632460 5.621160 6.441443 7.202644 7.212428 33 H 3.159408 3.675099 4.079794 4.074763 3.605323 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308959 8.319968 9.601897 10.029279 9.214234 37 H 8.332925 9.145082 10.510847 11.152265 10.504635 38 H 10.048672 10.634187 12.017440 12.841757 12.370590 39 H 8.152601 8.197127 9.483148 10.611969 10.585465 40 H 5.907121 6.143095 7.482438 8.487862 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737678 3.984990 4.916938 4.971729 4.037016 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319675 3.649366 4.728943 5.435010 5.218840 47 H 4.008403 4.724707 5.634922 5.958561 5.406879 48 H 2.672288 3.194734 3.928174 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475139 0.000000 33 H 3.110154 4.160921 0.000000 34 H 4.435052 5.010013 4.969362 0.000000 35 H 2.826931 7.126645 4.785361 3.487391 0.000000 36 H 7.859425 8.783158 8.577361 5.236164 5.210873 37 H 9.129094 8.378722 9.263249 5.637356 6.806618 38 H 11.024128 9.108217 10.881012 7.021750 8.932118 39 H 9.440395 7.369246 9.486280 5.014752 8.081939 40 H 7.132128 6.466927 7.583416 2.759751 5.632368 41 H 3.363347 5.283865 4.234916 3.181684 4.520639 42 H 3.383818 7.982252 4.839144 6.933178 6.051494 43 H 2.132396 7.998805 4.107303 6.554534 4.561650 44 H 2.797578 5.158133 2.682916 3.643485 2.564179 45 H 4.097902 4.599048 3.786464 2.557948 3.027841 46 H 4.243010 7.410249 6.252560 2.657541 3.060027 47 H 4.430190 8.593115 6.840818 3.887160 2.515055 48 H 3.071198 7.888901 5.748333 3.758127 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744079 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818512 10.104420 7.357861 5.461429 42 H 11.090580 12.234546 13.913008 11.588419 9.506431 43 H 9.720786 11.144204 13.114231 11.544337 9.240900 44 H 6.057823 7.089683 9.035813 8.288351 6.108140 45 H 4.862727 5.513368 7.320672 6.657529 4.598250 46 H 5.800483 6.886160 8.469132 6.398743 4.061194 47 H 5.352214 6.962537 8.868293 7.552916 5.162297 48 H 6.692204 8.111071 9.929689 8.105313 5.719420 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970745 4.510906 0.000000 45 H 4.571646 7.186169 6.067951 1.770419 0.000000 46 H 3.490855 6.388983 6.052363 4.763454 4.409808 47 H 4.893707 6.871958 5.985337 4.911939 4.828099 48 H 3.557458 5.133458 4.547528 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717858006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 0.000006 -0.000007 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2601 448. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000439 0.000000127 2 9 0.000000289 0.000000937 0.000000563 3 9 -0.000000166 0.000000526 0.000000056 4 8 -0.000000064 0.000000023 -0.000000101 5 7 0.000000506 -0.000000059 0.000000443 6 7 0.000000611 -0.000000685 0.000000248 7 7 0.000000680 -0.000000434 0.000000554 8 7 -0.000000185 0.000000011 -0.000000167 9 7 -0.000000458 -0.000001827 -0.000000886 10 6 0.000000698 -0.000000355 0.000000406 11 6 0.000000670 0.000000078 0.000000500 12 6 0.000000356 0.000000301 0.000000336 13 6 0.000000053 0.000000047 0.000000220 14 6 -0.000000062 0.000000619 -0.000000014 15 6 -0.000000479 0.000000650 -0.000000175 16 6 0.000000001 0.000000275 0.000000030 17 6 -0.000000038 0.000000059 -0.000000054 18 6 -0.000000240 -0.000000153 -0.000000108 19 6 -0.000000503 -0.000001488 -0.000000871 20 6 -0.000000258 -0.000000489 -0.000000418 21 6 -0.000000175 -0.000000722 -0.000000281 22 6 -0.000000329 -0.000000998 -0.000000475 23 6 -0.000000271 -0.000001228 -0.000000635 24 6 -0.000000416 -0.000000991 -0.000000642 25 6 -0.000000375 -0.000000620 -0.000000503 26 6 0.000000069 0.000000561 0.000000173 27 6 -0.000000029 0.000000403 0.000000091 28 6 -0.000000026 0.000000665 0.000000028 29 6 0.000000090 0.000000907 0.000000406 30 6 0.000000211 0.000001014 0.000000499 31 6 0.000000201 0.000000833 0.000000242 32 1 0.000000711 -0.000000894 0.000000366 33 1 0.000000749 0.000000218 0.000000738 34 1 -0.000000145 -0.000000065 -0.000000110 35 1 0.000000049 0.000000764 0.000000241 36 1 -0.000000130 0.000000044 -0.000000093 37 1 -0.000000058 -0.000000604 -0.000000217 38 1 -0.000000196 -0.000001179 -0.000000486 39 1 -0.000000530 -0.000001100 -0.000000780 40 1 -0.000000400 -0.000000523 -0.000000494 41 1 -0.000000149 0.000000181 -0.000000050 42 1 0.000000110 0.000001069 0.000000392 43 1 0.000000322 0.000001245 0.000000631 44 1 0.000000475 0.000000347 0.000000528 45 1 0.000000332 -0.000000021 0.000000309 46 1 -0.000000488 0.000000488 -0.000000282 47 1 -0.000000491 0.000000856 -0.000000189 48 1 -0.000000403 0.000000875 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000531 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 0.000000047 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.50D-11 DEPred=-3.09D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.66887680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64103 0.35897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 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1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 0.00000 1.93287 A29 1.88247 0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.795394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926601 6.672200 2 9 0 -1.993582 10.817238 2.821824 3 9 0 2.363541 9.382183 -0.058461 4 8 0 1.085029 8.419802 4.465502 5 7 0 1.126386 11.195090 5.090720 6 7 0 2.138353 10.916547 5.943577 7 7 0 2.709322 12.614122 4.570792 8 7 0 -0.491440 7.381728 6.489785 9 7 0 3.767691 4.254623 11.992263 10 6 0 3.059548 11.790701 5.592843 11 6 0 1.488269 12.206422 4.283098 12 6 0 -0.102298 10.427915 5.114144 13 6 0 -0.055356 9.191513 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366093 7.115843 3.443475 16 6 0 -1.476985 7.878976 5.802320 17 6 0 -2.193305 7.229900 8.033603 18 6 0 -0.873912 7.013869 7.765439 19 6 0 2.984737 4.723057 11.280285 20 6 0 0.121515 6.431387 8.682718 21 6 0 -0.114395 6.372636 10.060453 22 6 0 0.817959 5.811169 10.914693 23 6 0 2.013826 5.303016 10.398431 24 6 0 2.264749 5.363698 9.025160 25 6 0 1.323233 5.924336 8.178947 26 6 0 0.067494 9.650293 2.727965 27 6 0 1.176735 9.297967 1.963413 28 6 0 1.279854 9.738288 0.655710 29 6 0 0.315430 10.527902 0.056544 30 6 0 -0.796430 10.886758 0.807887 31 6 0 -0.896783 10.445714 2.113905 32 1 0 4.015544 11.841466 6.094898 33 1 0 0.838769 12.610005 3.519882 34 1 0 0.919196 7.979479 5.321645 35 1 0 -2.207800 8.972045 4.139015 36 1 0 -2.743520 7.004427 8.934292 37 1 0 -1.027613 6.783556 10.475239 38 1 0 0.628512 5.771656 11.980927 39 1 0 3.192413 4.969866 8.626555 40 1 0 1.512494 5.966263 7.113617 41 1 0 1.953118 8.681996 2.395796 42 1 0 0.435093 10.851222 -0.970230 43 1 0 -1.586109 11.502907 0.395103 44 1 0 -0.929107 11.081871 4.838003 45 1 0 -0.242589 10.104496 6.144837 46 1 0 -0.482454 6.499394 3.616575 47 1 0 -2.255726 6.510057 3.627333 48 1 0 -1.374945 7.425210 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798647 0.000000 5 N 5.479495 3.876192 5.597432 2.845141 0.000000 6 N 5.970028 5.179584 6.199148 3.086735 1.352415 7 N 7.663366 5.329633 5.656410 4.499081 2.188530 8 N 2.551466 5.245293 7.418374 2.767775 4.372239 9 N 9.342498 12.663220 13.171312 9.010967 10.137942 10 C 7.248489 5.844681 6.182444 4.066028 2.084225 11 C 6.630728 4.023486 5.252767 3.812396 1.343877 12 C 4.117053 2.997209 5.824925 2.421363 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698403 3.805328 5.595536 2.958522 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275573 17 C 1.718592 6.330207 9.533030 4.989457 5.950095 18 C 2.540229 6.337082 8.792237 4.087014 5.351441 19 C 8.188027 11.552847 12.274384 7.982235 9.146113 20 C 3.985085 7.619672 9.494319 4.760994 6.050213 21 C 4.700177 8.699631 10.843891 6.077252 7.035187 22 C 6.072748 9.922702 11.642640 6.961922 7.937278 23 C 6.758696 10.191709 11.229804 6.765845 7.979717 24 C 6.291633 9.292785 9.933285 5.614445 7.126066 25 C 4.977397 7.977501 8.994100 4.480376 6.112016 26 C 5.272501 2.370360 3.620481 2.359772 3.015006 27 C 6.427275 3.618835 2.345969 2.653307 3.658095 28 C 7.589747 4.070819 1.345819 4.036196 4.670667 29 C 7.834294 3.614143 2.349607 4.947249 5.142539 30 C 6.921645 2.343918 3.605512 4.796239 4.704779 31 C 5.608279 1.357258 4.059555 3.682649 3.676439 32 H 8.034937 6.918934 6.829423 4.790682 3.126245 33 H 6.814269 3.423961 5.054533 4.302632 2.133598 34 H 4.124315 4.773495 5.744497 0.976917 3.230543 35 H 2.846437 2.277196 6.219661 3.354742 4.118794 36 H 2.454007 7.243079 10.611569 6.052368 6.878290 37 H 4.423934 8.705082 11.367129 6.577043 7.286589 38 H 6.769691 10.780652 12.688306 7.981397 8.782737 39 H 7.115331 9.735564 9.776762 5.801507 7.451443 40 H 4.919004 7.365054 7.989461 3.635257 5.619771 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109931 43 H 7.357140 2.554438 4.505876 5.762696 5.431501 44 H 4.185137 2.295237 6.140507 3.358886 2.074063 45 H 3.535582 3.823139 6.767167 2.724138 2.043196 46 H 4.195038 4.643159 5.469557 2.620238 5.177937 47 H 3.434906 4.389690 6.570526 3.938312 5.960681 48 H 4.593042 3.474046 4.882168 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426924 0.000000 9 N 9.144539 11.228517 7.628646 0.000000 10 C 1.317482 1.358406 5.731759 9.911939 0.000000 11 C 2.200812 1.319075 5.662719 11.307436 2.087384 12 C 2.438695 3.602768 3.364978 10.019724 3.476148 13 C 3.302535 4.417272 2.968439 10.002867 4.296660 14 C 4.614011 5.899766 2.476770 10.046213 5.732265 15 C 5.742561 6.936204 3.180522 10.374204 6.786780 16 C 4.724136 6.439211 1.300447 8.885829 5.993797 17 C 6.059937 8.063290 2.302774 7.749628 7.372291 18 C 5.255837 7.376189 1.381629 6.857402 6.558232 19 C 8.219254 10.361566 6.488546 1.157307 9.072166 20 C 5.629138 7.863262 2.467350 5.383863 6.848475 21 C 6.532280 8.778719 3.729625 4.825811 7.706419 22 C 7.247091 9.492234 4.874524 3.504984 8.312738 23 C 7.167494 9.375359 5.086739 2.591423 8.141086 24 C 6.351871 8.521014 4.254074 3.506078 7.329317 25 C 5.530233 7.726141 2.875812 4.827494 6.642060 26 C 4.028897 4.377162 4.428328 11.341602 4.662752 27 C 4.402978 4.488222 5.190648 11.520687 4.788681 28 C 5.485148 5.063760 6.536611 12.836563 5.635156 29 C 6.175050 5.519191 7.206666 13.918819 6.306777 30 C 5.915163 5.425269 6.682980 13.780664 6.211399 31 C 4.909187 4.872605 5.357297 12.556627 5.437329 32 H 2.098146 2.150840 6.352802 9.612520 1.081002 33 H 3.229708 2.145554 6.158300 12.254479 3.146472 34 H 3.240296 5.024764 1.926590 8.153872 4.379506 35 H 5.091815 6.134268 3.316793 10.937736 6.148446 36 H 6.934100 8.957806 3.345121 7.701200 8.230996 37 H 6.902240 9.100696 4.065604 5.629547 8.100258 38 H 8.074598 10.298505 5.830889 3.486540 9.107495 39 H 6.608512 8.667020 4.894245 3.488626 7.466248 40 H 5.125037 7.217505 2.531494 5.640639 6.215321 41 H 4.196936 4.556760 4.942399 10.723175 4.594490 42 H 7.120821 6.243626 8.279353 14.921380 7.130520 43 H 6.708278 6.092775 7.438250 14.686556 6.977209 44 H 3.264803 3.956938 4.075659 10.947816 4.120873 45 H 2.523651 4.182059 2.755791 9.192157 3.748612 46 H 5.638689 6.963323 3.005650 9.656856 6.667034 47 H 6.640036 7.924736 3.473637 10.551805 7.746004 48 H 6.091842 6.952064 4.187235 11.338757 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976649 2.526550 1.506890 2.481697 17 C 7.237820 4.808623 4.825703 3.916773 4.665465 18 C 6.683502 4.390953 4.276057 3.673052 4.351093 19 C 10.353781 8.949664 8.925089 8.920531 9.277432 20 C 7.387537 5.362560 5.286356 4.937423 5.489183 21 C 8.365371 6.396203 6.523601 6.143405 6.775213 22 C 9.237241 7.470447 7.587994 7.340623 7.892487 23 C 9.237452 7.659390 7.622369 7.539137 7.942393 24 C 8.361396 6.822408 6.598013 6.600063 6.885364 25 C 7.393881 5.630931 5.346553 5.240359 5.574662 26 C 3.312225 2.515427 1.525467 2.537262 2.998427 27 C 3.733244 3.583269 2.536151 3.621078 3.663090 28 C 4.392387 4.718427 3.805988 4.763873 4.652944 29 C 4.696460 5.075806 4.348174 5.118549 5.093228 30 C 4.363308 4.385910 3.844229 4.417130 4.635800 31 C 3.673413 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222113 6.635887 7.636987 33 H 1.080384 2.861607 3.594184 4.875563 5.920564 34 H 4.389701 2.661080 1.930696 2.485962 3.081547 35 H 4.913541 2.739265 2.163948 1.091797 2.153539 36 H 8.161029 5.769736 5.885199 4.952578 5.662049 37 H 8.606959 6.548198 6.812022 6.305738 7.047744 38 H 10.069855 8.328718 8.547211 8.269705 8.869802 39 H 8.610311 7.278904 6.939985 7.076446 7.228382 40 H 6.852154 5.148960 4.634708 4.618812 4.803930 41 H 4.024869 3.829149 2.732846 3.865114 3.816757 42 H 5.526591 6.122711 5.430972 6.168527 6.056247 43 H 5.006320 5.062278 4.689683 5.088593 5.346710 44 H 2.723278 1.089737 2.184722 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736655 4.182304 46 H 6.074387 4.221435 2.782927 2.168995 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883464 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254543 5.763083 10.292237 6.769295 27 C 4.877804 7.244396 6.563975 10.535786 7.381046 28 C 6.127380 8.531596 7.912611 11.871847 8.758436 29 C 6.575979 8.989106 8.555116 12.914866 9.551435 30 C 5.869776 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860411 6.611952 11.482052 7.765375 32 H 6.778997 7.973388 7.071293 8.866935 7.150470 33 H 5.740634 7.649358 7.230130 11.270891 8.083604 34 H 2.445982 4.195741 3.181158 7.097615 3.785458 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204935 6.597065 2.932591 37 H 4.820586 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783511 4.021952 2.686501 4.590662 2.147846 41 H 4.900495 7.147466 6.293474 9.781185 6.924261 42 H 7.639223 10.054425 9.630716 13.933062 10.621332 43 H 6.510206 8.773480 8.659131 13.614191 9.865134 44 H 3.389486 5.162144 5.012142 9.861830 6.124757 45 H 2.567877 3.954242 3.546392 8.108536 4.479414 46 H 2.769444 4.792785 4.198928 8.597048 5.102471 47 H 2.685321 4.465119 4.391715 9.445819 5.586984 48 H 3.436883 5.698997 5.407385 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073289 9.029013 7.928272 6.721074 27 C 8.705553 9.613111 9.370693 8.156625 7.073593 28 C 10.085670 10.994650 10.729910 9.494985 8.434880 29 C 10.841088 11.849029 11.710619 10.531140 9.390522 30 C 10.317580 11.424333 11.447893 10.363329 9.135159 31 C 8.963800 10.093225 10.176067 9.142626 7.883911 32 H 7.917710 8.355803 8.079517 7.322103 6.826729 33 H 9.088035 10.045289 10.103826 9.211432 8.163318 34 H 5.109458 5.999500 5.842553 4.729572 3.542744 35 H 6.797257 8.065739 8.394294 7.543094 6.170719 36 H 2.929112 4.246172 5.260308 5.270959 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267691 9.061006 8.686965 7.420019 6.437878 42 H 11.917871 12.915112 12.748390 11.548524 10.429307 43 H 11.041043 12.199885 12.307102 11.269289 10.008644 44 H 7.079170 8.231567 8.542504 7.773706 6.544854 45 H 5.410663 6.504533 6.799903 6.087543 4.905420 46 H 6.455625 7.444947 7.325046 6.171687 4.940287 47 H 6.781536 7.939874 8.095295 7.133398 5.819726 48 H 7.837386 8.942268 8.944806 7.837667 6.554624 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621156 6.441438 7.202639 7.212423 33 H 3.159413 3.675108 4.079803 4.074769 3.605326 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308960 8.319969 9.601898 10.029280 9.214234 37 H 8.332928 9.145086 10.510851 11.152268 10.504638 38 H 10.048675 10.634191 12.017444 12.841760 12.370593 39 H 8.152599 8.197126 9.483148 10.611968 10.585464 40 H 5.907118 6.143093 7.482436 8.487861 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737679 3.984991 4.916939 4.971730 4.037017 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319675 3.649365 4.728942 5.435009 5.218839 47 H 4.008403 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475136 0.000000 33 H 3.110156 4.160921 0.000000 34 H 4.435052 5.010014 4.969366 0.000000 35 H 2.826930 7.126645 4.785359 3.487392 0.000000 36 H 7.859425 8.783168 8.577362 5.236166 5.210873 37 H 9.129097 8.378739 9.263255 5.637360 6.806618 38 H 11.024131 9.108233 10.881017 7.021753 8.932118 39 H 9.440393 7.369241 9.486278 5.014750 8.081939 40 H 7.132125 6.466920 7.583413 2.759747 5.632368 41 H 3.363347 5.283862 4.234926 3.181685 4.520640 42 H 3.383818 7.982246 4.839151 6.933178 6.051494 43 H 2.132396 7.998800 4.107304 6.554534 4.561649 44 H 2.797579 5.158134 2.682913 3.643483 2.564177 45 H 4.097903 4.599049 3.786462 2.557946 3.027841 46 H 4.243009 7.410250 6.252564 2.657543 3.060027 47 H 4.430190 8.593115 6.840820 3.887161 2.515055 48 H 3.071197 7.888900 5.748336 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223416 8.818516 10.104425 7.357860 5.461427 42 H 11.090581 12.234549 13.913012 11.588419 9.506430 43 H 9.720786 11.144206 13.114233 11.544336 9.240898 44 H 6.057824 7.089686 9.035814 8.288345 6.108133 45 H 4.862730 5.513374 7.320675 6.657521 4.598242 46 H 5.800482 6.886161 8.469134 6.398749 4.061200 47 H 5.352211 6.962535 8.868292 7.552922 5.162303 48 H 6.692202 8.111071 9.929690 8.105318 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970746 4.510907 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763453 4.409808 47 H 4.893708 6.871958 5.985336 4.911937 4.828099 48 H 3.557459 5.133457 4.547527 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716052660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 -0.000002 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000472 0.000000146 2 9 0.000000302 0.000000917 0.000000532 3 9 -0.000000174 0.000000537 0.000000071 4 8 -0.000000040 0.000000033 -0.000000108 5 7 0.000000521 0.000000020 0.000000257 6 7 0.000000589 -0.000000583 0.000000514 7 7 0.000000576 -0.000000477 0.000000469 8 7 -0.000000151 -0.000000058 -0.000000105 9 7 -0.000000457 -0.000001828 -0.000000902 10 6 0.000000675 -0.000000437 0.000000374 11 6 0.000000809 0.000000093 0.000000506 12 6 0.000000327 0.000000186 0.000000356 13 6 0.000000066 0.000000115 0.000000233 14 6 -0.000000102 0.000000574 -0.000000009 15 6 -0.000000436 0.000000672 -0.000000153 16 6 -0.000000037 0.000000265 0.000000032 17 6 -0.000000075 0.000000084 -0.000000060 18 6 -0.000000209 -0.000000114 -0.000000233 19 6 -0.000000516 -0.000001480 -0.000000864 20 6 -0.000000262 -0.000000496 -0.000000355 21 6 -0.000000175 -0.000000671 -0.000000312 22 6 -0.000000244 -0.000000999 -0.000000490 23 6 -0.000000295 -0.000001220 -0.000000633 24 6 -0.000000436 -0.000001029 -0.000000611 25 6 -0.000000374 -0.000000669 -0.000000513 26 6 0.000000043 0.000000547 0.000000224 27 6 0.000000041 0.000000390 0.000000050 28 6 -0.000000015 0.000000660 0.000000029 29 6 0.000000062 0.000000914 0.000000413 30 6 0.000000248 0.000000990 0.000000475 31 6 0.000000123 0.000000906 0.000000261 32 1 0.000000703 -0.000000876 0.000000375 33 1 0.000000764 0.000000181 0.000000727 34 1 -0.000000157 -0.000000082 -0.000000126 35 1 0.000000023 0.000000762 0.000000226 36 1 -0.000000114 0.000000052 -0.000000093 37 1 -0.000000041 -0.000000569 -0.000000217 38 1 -0.000000180 -0.000001149 -0.000000478 39 1 -0.000000552 -0.000001131 -0.000000780 40 1 -0.000000426 -0.000000540 -0.000000503 41 1 -0.000000135 0.000000181 -0.000000037 42 1 0.000000107 0.000001067 0.000000403 43 1 0.000000326 0.000001233 0.000000634 44 1 0.000000475 0.000000372 0.000000507 45 1 0.000000345 -0.000000022 0.000000336 46 1 -0.000000493 0.000000480 -0.000000282 47 1 -0.000000505 0.000000851 -0.000000188 48 1 -0.000000401 0.000000877 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.73D-11 DEPred=-5.80D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.40378052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51286807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 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2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 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0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000024 0.000004 NO Predicted change in Energy=-1.185142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977358 7.926622 6.672208 2 9 0 -1.993591 10.817226 2.821813 3 9 0 2.363554 9.382193 -0.058451 4 8 0 1.085031 8.419816 4.465510 5 7 0 1.126371 11.195100 5.090723 6 7 0 2.138324 10.916573 5.943602 7 7 0 2.709316 12.614121 4.570795 8 7 0 -0.491440 7.381725 6.489783 9 7 0 3.767690 4.254595 11.992247 10 6 0 3.059525 11.790719 5.592866 11 6 0 1.488268 12.206417 4.283089 12 6 0 -0.102312 10.427923 5.114141 13 6 0 -0.055359 9.191518 4.177613 14 6 0 -1.350358 8.337797 4.372576 15 6 0 -1.366079 7.115836 3.443479 16 6 0 -1.476984 7.878979 5.802321 17 6 0 -2.193298 7.229921 8.033610 18 6 0 -0.873909 7.013875 7.765440 19 6 0 2.984737 4.723035 11.280271 20 6 0 0.121518 6.431386 8.682716 21 6 0 -0.114375 6.372664 10.060455 22 6 0 0.817978 5.811190 10.914691 23 6 0 2.013826 5.303001 10.398422 24 6 0 2.264731 5.363654 9.025146 25 6 0 1.323217 5.924300 8.178937 26 6 0 0.067493 9.650294 2.727965 27 6 0 1.176740 9.297973 1.963418 28 6 0 1.279861 9.738293 0.655715 29 6 0 0.315435 10.527899 0.056544 30 6 0 -0.796430 10.886749 0.807880 31 6 0 -0.896786 10.445707 2.113900 32 1 0 4.015513 11.841493 6.094936 33 1 0 0.838780 12.609986 3.519854 34 1 0 0.919194 7.979487 5.321650 35 1 0 -2.207802 8.972035 4.139009 36 1 0 -2.743510 7.004456 8.934304 37 1 0 -1.027577 6.783614 10.475247 38 1 0 0.628546 5.771700 11.980929 39 1 0 3.192381 4.969794 8.626535 40 1 0 1.512464 5.966205 7.113603 41 1 0 1.953126 8.682009 2.395807 42 1 0 0.435100 10.851218 -0.970231 43 1 0 -1.586112 11.502892 0.395092 44 1 0 -0.929121 11.081876 4.837991 45 1 0 -0.242609 10.104508 6.144834 46 1 0 -0.482437 6.499392 3.616587 47 1 0 -2.255709 6.510045 3.627334 48 1 0 -1.374926 7.425199 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914156 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649275 4.234056 4.798647 0.000000 5 N 5.479473 3.876197 5.597432 2.845136 0.000000 6 N 5.969997 5.179591 6.199168 3.086742 1.352416 7 N 7.663344 5.329645 5.656397 4.499065 2.188530 8 N 2.551466 5.245296 7.418371 2.767774 4.372243 9 N 9.342498 12.663228 13.171301 9.010965 10.137958 10 C 7.248460 5.844691 6.182455 4.066023 2.084225 11 C 6.630712 4.023496 5.252745 3.812378 1.343877 12 C 4.117034 2.997209 5.824924 2.421363 1.448713 13 C 4.044878 2.870168 4.881776 1.406733 2.498919 14 C 2.846840 2.994359 5.875194 2.438542 3.848910 15 C 3.698417 3.805329 5.595538 2.958522 5.056295 16 C 1.734963 4.217061 7.166451 2.939981 4.275568 17 C 1.718592 6.330203 9.533028 4.989452 5.950078 18 C 2.540229 6.337083 8.792233 4.087010 5.351436 19 C 8.188027 11.552854 12.274373 7.982233 9.146128 20 C 3.985085 7.619676 9.494313 4.760991 6.050216 21 C 4.700178 8.699628 10.843876 6.077237 7.035167 22 C 6.072750 9.922701 11.642625 6.961909 7.937266 23 C 6.758696 10.191715 11.229795 6.765843 7.979728 24 C 6.291631 9.292798 9.933285 5.614454 7.126101 25 C 4.977396 7.977513 8.994103 4.480387 6.112049 26 C 5.272496 2.370360 3.620481 2.359772 3.015008 27 C 6.427273 3.618836 2.345969 2.653307 3.658096 28 C 7.589746 4.070819 1.345819 4.036196 4.670668 29 C 7.834293 3.614143 2.349607 4.947249 5.142542 30 C 6.921643 2.343918 3.605512 4.796239 4.704784 31 C 5.608274 1.357257 4.059555 3.682650 3.676443 32 H 8.034905 6.918945 6.829443 4.790681 3.126245 33 H 6.814260 3.423971 5.054488 4.302608 2.133598 34 H 4.124308 4.773496 5.744496 0.976917 3.230544 35 H 2.846437 2.277196 6.219661 3.354742 4.118797 36 H 2.454007 7.243075 10.611568 6.052362 6.878269 37 H 4.423936 8.705071 11.367109 6.577021 7.286549 38 H 6.769693 10.780647 12.688285 7.981379 8.782712 39 H 7.115328 9.735582 9.776768 5.801525 7.451496 40 H 4.919000 7.365072 7.989473 3.635286 5.619827 41 H 6.570228 4.507461 2.584973 2.259648 3.776470 42 H 8.865947 4.503254 2.590041 5.990110 6.109933 43 H 7.357137 2.554438 4.505876 5.762696 5.431506 44 H 4.185122 2.295236 6.140502 3.358885 2.074064 45 H 3.535556 3.823137 6.767168 2.724140 2.043195 46 H 4.195049 4.643161 5.469562 2.620239 5.177935 47 H 3.434928 4.389690 6.570528 3.938313 5.960680 48 H 4.593055 3.474049 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426922 0.000000 9 N 9.144555 11.228525 7.628645 0.000000 10 C 1.317482 1.358406 5.731757 9.911949 0.000000 11 C 2.200812 1.319075 5.662720 11.307447 2.087384 12 C 2.438695 3.602768 3.364987 10.019742 3.476148 13 C 3.302541 4.417266 2.968442 10.002870 4.296660 14 C 4.614013 5.899763 2.476768 10.046210 5.732264 15 C 5.742565 6.936197 3.180512 10.374184 6.786779 16 C 4.724128 6.439203 1.300447 8.885828 5.993788 17 C 6.059908 8.063270 2.302774 7.749629 7.372263 18 C 5.255824 7.376179 1.381628 6.857402 6.558217 19 C 8.219268 10.361572 6.488545 1.157307 9.072174 20 C 5.629134 7.863257 2.467350 5.383863 6.848467 21 C 6.532246 8.778689 3.729622 4.825812 7.706381 22 C 7.247066 9.492210 4.874522 3.504984 8.312708 23 C 7.167503 9.375362 5.086738 2.591423 8.141089 24 C 6.351913 8.521043 4.254075 3.506078 7.329352 25 C 5.530272 7.726168 2.875814 4.827494 6.642093 26 C 4.028910 4.377159 4.428328 11.341602 4.662760 27 C 4.402996 4.488212 5.190647 11.520681 4.788690 28 C 5.485166 5.063752 6.536610 12.836556 5.635168 29 C 6.175066 5.519190 7.206666 13.918815 6.306791 30 C 5.915176 5.425274 6.682981 13.780664 6.211412 31 C 4.909198 4.872611 5.357299 12.556629 5.437340 32 H 2.098147 2.150840 6.352800 9.612528 1.081002 33 H 3.229708 2.145553 6.158302 12.254489 3.146472 34 H 3.240305 5.024754 1.926589 8.153871 4.379505 35 H 5.091816 6.134271 3.316794 10.937737 6.148448 36 H 6.934064 8.957782 3.345121 7.701199 8.230962 37 H 6.902180 9.100645 4.065599 5.629548 8.100195 38 H 8.074557 10.298467 5.830886 3.486540 9.107448 39 H 6.608581 8.667071 4.894246 3.488625 7.466312 40 H 5.125109 7.217556 2.531497 5.640640 6.215384 41 H 4.196954 4.556743 4.942397 10.723166 4.594495 42 H 7.120838 6.243626 8.279353 14.921375 7.130534 43 H 6.708290 6.092785 7.438252 14.686559 6.977223 44 H 3.264800 3.956943 4.075672 10.947838 4.120873 45 H 2.523645 4.182059 2.755804 9.192182 3.748608 46 H 5.638694 6.963312 3.005636 9.656830 6.667032 47 H 6.640038 7.924730 3.473627 10.551784 7.746002 48 H 6.091848 6.952057 4.187226 11.338736 6.995379 11 12 13 14 15 11 C 0.000000 12 C 2.526585 0.000000 13 C 3.388735 1.551768 0.000000 14 C 4.799170 2.544831 1.563289 0.000000 15 C 5.896292 3.918946 2.562303 1.535140 0.000000 16 C 5.461456 2.976648 2.526549 1.506890 2.481697 17 C 7.237807 4.808612 4.825698 3.916773 4.665470 18 C 6.683498 4.390954 4.276056 3.673050 4.351089 19 C 10.353791 8.949681 8.925092 8.920527 9.277413 20 C 7.387537 5.362568 5.286356 4.937421 5.489173 21 C 8.365351 6.396194 6.523592 6.143401 6.775208 22 C 9.237227 7.470445 7.587987 7.340619 7.892478 23 C 9.237459 7.659405 7.622371 7.539134 7.942377 24 C 8.361424 6.822439 6.598025 6.600061 6.885341 25 C 7.393908 5.630962 5.346567 5.240358 5.574641 26 C 3.312216 2.515427 1.525467 2.537262 2.998428 27 C 3.733225 3.583268 2.536151 3.621078 3.663091 28 C 4.392369 4.718426 3.805988 4.763874 4.652946 29 C 4.696450 5.075805 4.348174 5.118550 5.093230 30 C 4.363306 4.385909 3.844229 4.417131 4.635803 31 C 3.673413 3.103700 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222116 6.635886 7.636988 33 H 1.080384 2.861608 3.594170 4.875558 5.920551 34 H 4.389692 2.661085 1.930697 2.485959 3.081540 35 H 4.913544 2.739267 2.163948 1.091797 2.153539 36 H 8.161013 5.769723 5.885193 4.952578 5.662056 37 H 8.606921 6.548173 6.812004 6.305732 7.047745 38 H 10.069829 8.328707 8.547199 8.269701 8.869796 39 H 8.610356 7.278948 6.940005 7.076446 7.228354 40 H 6.852200 5.149007 4.634733 4.618812 4.803901 41 H 4.024845 3.829148 2.732846 3.865114 3.816757 42 H 5.526581 6.122709 5.430972 6.168528 6.056250 43 H 5.006324 5.062276 4.689683 5.088594 5.346713 44 H 2.723284 1.089737 2.184722 2.814964 4.226709 45 H 3.298492 1.089316 2.176825 2.736654 4.182303 46 H 6.074375 4.221435 2.782928 2.168995 1.091234 47 H 6.848068 4.711420 3.512071 2.171571 1.091891 48 H 5.883456 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605856 5.700099 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717775 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771832 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753883 2.487069 3.717790 1.398217 26 C 3.869707 6.254539 5.763081 10.292237 6.769294 27 C 4.877804 7.244393 6.563972 10.535780 7.381042 28 C 6.127380 8.531594 7.912608 11.871841 8.758432 29 C 6.575979 8.989104 8.555115 12.914863 9.551433 30 C 5.869776 8.217956 7.963215 12.726334 9.094280 31 C 4.530913 6.860408 6.611952 11.482054 7.765376 32 H 6.778987 7.973355 7.071274 8.866941 7.150458 33 H 5.740631 7.649353 7.230129 11.270901 8.083607 34 H 2.445979 4.195734 3.181153 7.097614 3.785455 35 H 2.120253 4.266508 4.331820 9.798678 5.703148 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820584 2.742204 2.723910 4.581781 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184052 5.870713 4.631896 2.673261 3.401413 40 H 3.783512 4.021948 2.686499 4.590663 2.147845 41 H 4.900495 7.147463 6.293470 9.781176 6.924256 42 H 7.639223 10.054424 9.630714 13.933058 10.621330 43 H 6.510206 8.773478 8.659131 13.614193 9.865135 44 H 3.389489 5.162139 5.012149 9.861852 6.124770 45 H 2.567874 3.954227 3.546394 8.108559 4.479426 46 H 2.769443 4.792788 4.198920 8.597022 5.102455 47 H 2.685323 4.465130 4.391712 9.445799 5.586974 48 H 3.436884 5.699002 5.407381 10.257675 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783903 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033763 9.073281 9.029013 7.928280 6.721084 27 C 8.705540 9.613098 9.370688 8.156629 7.073599 28 C 10.085657 10.994637 10.729904 9.494988 8.434885 29 C 10.841077 11.849019 11.710616 10.531145 9.390528 30 C 10.317573 11.424326 11.447893 10.363336 9.135167 31 C 8.963793 10.093220 10.176069 9.142635 7.883921 32 H 7.917664 8.355765 8.079518 7.322142 6.826763 33 H 9.088023 10.045281 10.103833 9.211455 8.163341 34 H 5.109445 5.999489 5.842552 4.729581 3.542756 35 H 6.797256 8.065739 8.394295 7.543096 6.170721 36 H 2.929117 4.246176 5.260307 5.270955 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267676 9.060991 8.686957 7.420021 6.437883 42 H 11.917861 12.915102 12.748386 11.548527 10.429312 43 H 11.041037 12.199881 12.307104 11.269298 10.008653 44 H 7.079168 8.231571 8.542524 7.773739 6.544886 45 H 5.410655 6.504534 6.799924 6.087581 4.905458 46 H 6.455615 7.444933 7.325023 6.171656 4.940258 47 H 6.781536 7.939869 8.095277 7.133369 5.819698 48 H 7.837380 8.942258 8.944788 7.837644 6.554604 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632469 5.621171 6.441457 7.202659 7.212440 33 H 3.159390 3.675070 4.079763 4.074739 3.605310 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308956 8.319966 9.601896 10.029278 9.214232 37 H 8.332911 9.145067 10.510832 11.152252 10.504624 38 H 10.048662 10.634174 12.017426 12.841746 12.370582 39 H 8.152615 8.197138 9.483157 10.611978 10.585477 40 H 5.907138 6.143110 7.482450 8.487875 8.324955 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737676 3.984988 4.916935 4.971725 4.037013 45 H 3.460847 4.488796 5.708104 6.128454 5.422332 46 H 3.319677 3.649369 4.728946 5.435014 5.218843 47 H 4.008404 4.724708 5.634923 5.958563 5.406880 48 H 2.672288 3.194734 3.928175 4.238167 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475149 0.000000 33 H 3.110145 4.160921 0.000000 34 H 4.435052 5.010015 4.969352 0.000000 35 H 2.826931 7.126647 4.785364 3.487391 0.000000 36 H 7.859421 8.783127 8.577356 5.236158 5.210874 37 H 9.129083 8.378665 9.263228 5.637339 6.806617 38 H 11.024121 9.108175 10.880999 7.021738 8.932118 39 H 9.440409 7.369313 9.486314 5.014767 8.081942 40 H 7.132143 6.466989 7.583450 2.759777 5.632371 41 H 3.363347 5.283876 4.234885 3.181683 4.520640 42 H 3.383818 7.982268 4.839121 6.933178 6.051495 43 H 2.132395 7.998818 4.107298 6.554534 4.561650 44 H 2.797575 5.158133 2.682924 3.643489 2.564182 45 H 4.097901 4.599044 3.786468 2.557954 3.027840 46 H 4.243013 7.410250 6.252546 2.657534 3.060028 47 H 4.430191 8.593115 6.840811 3.887155 2.515054 48 H 3.071199 7.888905 5.748321 3.758121 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316830 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282465 4.951336 4.297472 0.000000 40 H 4.744073 4.291924 4.950758 2.470611 0.000000 41 H 8.223413 8.818495 10.104404 7.357871 5.461445 42 H 11.090579 12.234533 13.912997 11.588428 9.506442 43 H 9.720784 11.144195 13.114225 11.544350 9.240913 44 H 6.057816 7.089669 9.035810 8.288388 6.108178 45 H 4.862712 5.513347 7.320665 6.657573 4.598298 46 H 5.800488 6.886158 8.469123 6.398713 4.061162 47 H 5.352226 6.962546 8.868293 7.552884 5.162263 48 H 6.692210 8.111071 9.929683 8.105290 5.719398 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524694 0.000000 44 H 4.475597 5.970741 4.510903 0.000000 45 H 4.571647 7.186168 6.067950 1.770420 0.000000 46 H 3.490857 6.388988 6.052366 4.763456 4.409808 47 H 4.893708 6.871961 5.985338 4.911941 4.828099 48 H 3.557457 5.133460 4.547531 4.419072 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718949771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 0.000011 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2043 1044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3308 1952. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000418 0.000000072 2 9 0.000000229 0.000000976 0.000000571 3 9 -0.000000131 0.000000517 0.000000021 4 8 -0.000000169 0.000000089 -0.000000143 5 7 0.000000446 -0.000000553 0.000000847 6 7 0.000000486 -0.000000607 -0.000000145 7 7 0.000001187 -0.000000387 0.000000642 8 7 -0.000000226 0.000000083 -0.000000312 9 7 -0.000000365 -0.000001892 -0.000000787 10 6 0.000000549 -0.000000204 0.000000418 11 6 0.000000471 0.000000043 0.000000575 12 6 0.000000481 0.000000512 0.000000332 13 6 0.000000033 0.000000028 0.000000135 14 6 -0.000000029 0.000000703 -0.000000004 15 6 -0.000000538 0.000000596 -0.000000217 16 6 -0.000000042 0.000000273 -0.000000046 17 6 0.000000039 0.000000033 -0.000000037 18 6 -0.000000274 -0.000000222 0.000000152 19 6 -0.000000665 -0.000001377 -0.000001034 20 6 -0.000000235 -0.000000474 -0.000000554 21 6 -0.000000132 -0.000000760 -0.000000220 22 6 -0.000000357 -0.000001009 -0.000000422 23 6 -0.000000234 -0.000001254 -0.000000604 24 6 -0.000000391 -0.000000996 -0.000000626 25 6 -0.000000423 -0.000000568 -0.000000481 26 6 0.000000241 0.000000525 0.000000064 27 6 -0.000000290 0.000000492 0.000000252 28 6 -0.000000012 0.000000630 0.000000084 29 6 0.000000166 0.000000875 0.000000364 30 6 0.000000076 0.000001070 0.000000530 31 6 0.000000440 0.000000630 0.000000339 32 1 0.000000678 -0.000000912 0.000000350 33 1 0.000000661 0.000000291 0.000000626 34 1 -0.000000117 -0.000000071 -0.000000105 35 1 0.000000122 0.000000722 0.000000278 36 1 -0.000000167 0.000000050 -0.000000063 37 1 -0.000000077 -0.000000604 -0.000000212 38 1 -0.000000195 -0.000001178 -0.000000530 39 1 -0.000000538 -0.000001089 -0.000000780 40 1 -0.000000384 -0.000000528 -0.000000482 41 1 -0.000000168 0.000000198 -0.000000071 42 1 0.000000118 0.000001084 0.000000344 43 1 0.000000294 0.000001273 0.000000604 44 1 0.000000524 0.000000302 0.000000585 45 1 0.000000333 0.000000022 0.000000215 46 1 -0.000000484 0.000000501 -0.000000276 47 1 -0.000000467 0.000000872 -0.000000188 48 1 -0.000000407 0.000000876 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000082 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 4.09D-12 DEPred=-1.19D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.19237513D-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= 2.51286810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 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-0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.395034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926583 6.672194 2 9 0 -1.993572 10.817248 2.821835 3 9 0 2.363534 9.382176 -0.058468 4 8 0 1.085028 8.419783 4.465492 5 7 0 1.126401 11.195079 5.090713 6 7 0 2.138391 10.916518 5.943536 7 7 0 2.709316 12.614136 4.570787 8 7 0 -0.491440 7.381729 6.489788 9 7 0 3.767688 4.254645 11.992281 10 6 0 3.059571 11.790689 5.592805 11 6 0 1.488258 12.206438 4.283112 12 6 0 -0.102281 10.427904 5.114148 13 6 0 -0.055352 9.191504 4.177611 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366110 7.115849 3.443470 16 6 0 -1.476985 7.878972 5.802320 17 6 0 -2.193311 7.229884 8.033598 18 6 0 -0.873915 7.013863 7.765439 19 6 0 2.984735 4.723074 11.280299 20 6 0 0.121513 6.431387 8.682721 21 6 0 -0.114415 6.372607 10.060453 22 6 0 0.817938 5.811146 10.914695 23 6 0 2.013824 5.303028 10.398442 24 6 0 2.264764 5.363738 9.025175 25 6 0 1.323248 5.924370 8.178959 26 6 0 0.067496 9.650290 2.727965 27 6 0 1.176733 9.297960 1.963408 28 6 0 1.279850 9.738285 0.655707 29 6 0 0.315430 10.527906 0.056546 30 6 0 -0.796426 10.886766 0.807893 31 6 0 -0.896778 10.445718 2.113911 32 1 0 4.015579 11.841444 6.094839 33 1 0 0.838736 12.610039 3.519924 34 1 0 0.919197 7.979466 5.321639 35 1 0 -2.207797 8.972055 4.139024 36 1 0 -2.743529 7.004407 8.934284 37 1 0 -1.027648 6.783500 10.475233 38 1 0 0.628477 5.771611 11.980927 39 1 0 3.192442 4.969933 8.626576 40 1 0 1.512524 5.966318 7.113632 41 1 0 1.953114 8.681983 2.395788 42 1 0 0.435091 10.851229 -0.970228 43 1 0 -1.586103 11.502921 0.395113 44 1 0 -0.929093 11.081862 4.838018 45 1 0 -0.242564 10.104481 6.144840 46 1 0 -0.482473 6.499394 3.616561 47 1 0 -2.255745 6.510068 3.627332 48 1 0 -1.374967 7.425222 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649285 4.234056 4.798645 0.000000 5 N 5.479515 3.876184 5.597426 2.845150 0.000000 6 N 5.970063 5.179575 6.199109 3.086725 1.352415 7 N 7.663384 5.329615 5.656424 4.499110 2.188530 8 N 2.551466 5.245290 7.418377 2.767775 4.372237 9 N 9.342497 12.663213 13.171325 9.010971 10.137932 10 C 7.248520 5.844666 6.182418 4.066037 2.084225 11 C 6.630739 4.023471 5.252797 3.812428 1.343877 12 C 4.117068 2.997211 5.824925 2.421365 1.448712 13 C 4.044892 2.870169 4.881776 1.406733 2.498922 14 C 2.846838 2.994358 5.875194 2.438540 3.848910 15 C 3.698392 3.805325 5.595539 2.958522 5.056297 16 C 1.734964 4.217063 7.166453 2.939982 4.275578 17 C 1.718592 6.330209 9.533033 4.989463 5.950112 18 C 2.540229 6.337081 8.792241 4.087018 5.351448 19 C 8.188027 11.552840 12.274395 7.982239 9.146104 20 C 3.985085 7.619669 9.494325 4.760998 6.050214 21 C 4.700175 8.699636 10.843906 6.077267 7.035210 22 C 6.072747 9.922704 11.642656 6.961935 7.937295 23 C 6.758696 10.191704 11.229814 6.765849 7.979710 24 C 6.291634 9.292774 9.933287 5.614437 7.126037 25 C 4.977399 7.977489 8.994099 4.480365 6.111987 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427278 3.618835 2.345969 2.653305 3.658091 28 C 7.589750 4.070819 1.345819 4.036195 4.670661 29 C 7.834296 3.614143 2.349607 4.947248 5.142531 30 C 6.921648 2.343918 3.605512 4.796239 4.704771 31 C 5.608284 1.357258 4.059554 3.682649 3.676431 32 H 8.034974 6.918919 6.829381 4.790685 3.126245 33 H 6.814266 3.423944 5.054601 4.302674 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230546 35 H 2.846437 2.277195 6.219662 3.354740 4.118789 36 H 2.454006 7.243082 10.611573 6.052375 6.878309 37 H 4.423931 8.705093 11.367150 6.577067 7.286633 38 H 6.769688 10.780657 12.688327 7.981416 8.782766 39 H 7.115333 9.735546 9.776757 5.801489 7.451395 40 H 4.919009 7.365036 7.989451 3.635229 5.619719 41 H 6.570231 4.507461 2.584973 2.259646 3.776470 42 H 8.865949 4.503254 2.590041 5.990109 6.109922 43 H 7.357143 2.554438 4.505877 5.762696 5.431492 44 H 4.185143 2.295241 6.140513 3.358887 2.074061 45 H 3.535605 3.823145 6.767164 2.724135 2.043197 46 H 4.195029 4.643154 5.469555 2.620237 5.177940 47 H 3.434886 4.389688 6.570530 3.938311 5.960682 48 H 4.593030 3.474041 4.882174 3.364401 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426935 0.000000 9 N 9.144533 11.228527 7.628648 0.000000 10 C 1.317482 1.358405 5.731770 9.911947 0.000000 11 C 2.200812 1.319075 5.662724 11.307436 2.087383 12 C 2.438696 3.602767 3.364968 10.019706 3.476148 13 C 3.302525 4.417283 2.968437 10.002864 4.296660 14 C 4.614010 5.899772 2.476772 10.046218 5.732268 15 C 5.742556 6.936217 3.180533 10.374225 6.786783 16 C 4.724148 6.439221 1.300447 8.885830 5.993811 17 C 6.059972 8.063311 2.302774 7.749628 7.372325 18 C 5.255857 7.376206 1.381629 6.857402 6.558256 19 C 8.219251 10.361576 6.488547 1.157307 9.072175 20 C 5.629151 7.863277 2.467351 5.383864 6.848496 21 C 6.532325 8.778757 3.729628 4.825811 7.706470 22 C 7.247127 9.492268 4.874527 3.504983 8.312783 23 C 7.167495 9.375371 5.086740 2.591422 8.141098 24 C 6.351838 8.521002 4.254074 3.506078 7.329296 25 C 5.530200 7.726128 2.875811 4.827494 6.642041 26 C 4.028875 4.377166 4.428328 11.341603 4.662738 27 C 4.402946 4.488235 5.190651 11.520693 4.788664 28 C 5.485113 5.063767 6.536614 12.836572 5.635132 29 C 6.175019 5.519186 7.206668 13.918824 6.306750 30 C 5.915139 5.425256 6.682980 13.780664 6.211375 31 C 4.909168 4.872596 5.357297 12.556625 5.437311 32 H 2.098146 2.150840 6.352815 9.612533 1.081002 33 H 3.229708 2.145554 6.158302 12.254478 3.146472 34 H 3.240288 5.024785 1.926593 8.153874 4.379515 35 H 5.091812 6.134262 3.316792 10.937735 6.148442 36 H 6.934142 8.957829 3.345121 7.701200 8.231036 37 H 6.902312 9.100753 4.065608 5.629546 8.100334 38 H 8.074651 10.298554 5.830892 3.486539 9.107558 39 H 6.608449 8.666987 4.894243 3.488627 7.466199 40 H 5.124970 7.217469 2.531490 5.640639 6.215269 41 H 4.196903 4.556784 4.942402 10.723185 4.594477 42 H 7.120789 6.243619 8.279355 14.921386 7.130490 43 H 6.708257 6.092756 7.438250 14.686555 6.977184 44 H 3.264807 3.956930 4.075643 10.947791 4.120871 45 H 2.523662 4.182058 2.755776 9.192130 3.748618 46 H 5.638681 6.963342 3.005666 9.656886 6.667040 47 H 6.640033 7.924745 3.473646 10.551827 7.746008 48 H 6.091832 6.952074 4.187246 11.338781 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388759 1.551769 0.000000 14 C 4.799178 2.544830 1.563288 0.000000 15 C 5.896313 3.918946 2.562302 1.535141 0.000000 16 C 5.461467 2.976650 2.526551 1.506891 2.481698 17 C 7.237830 4.808630 4.825707 3.916773 4.665462 18 C 6.683509 4.390950 4.276059 3.673054 4.351100 19 C 10.353782 8.949646 8.925087 8.920534 9.277452 20 C 7.387542 5.362551 5.286355 4.937426 5.489195 21 C 8.365394 6.396211 6.523611 6.143409 6.775220 22 C 9.237261 7.470449 7.588001 7.340628 7.892498 23 C 9.237454 7.659375 7.622367 7.539141 7.942412 24 C 8.361380 6.822377 6.598001 6.600065 6.885389 25 C 7.393864 5.630899 5.346540 5.240361 5.574686 26 C 3.312240 2.515428 1.525467 2.537262 2.998427 27 C 3.733272 3.583268 2.536151 3.621078 3.663092 28 C 4.392411 4.718428 3.805988 4.763874 4.652946 29 C 4.696472 5.075807 4.348174 5.118549 5.093227 30 C 4.363308 4.385912 3.844229 4.417130 4.635797 31 C 3.673413 3.103702 2.557324 3.122599 3.616079 32 H 3.130963 4.462804 5.222109 6.635888 7.636988 33 H 1.080384 2.861604 3.594207 4.875570 5.920584 34 H 4.389722 2.661075 1.930695 2.485965 3.081555 35 H 4.913534 2.739263 2.163946 1.091797 2.153540 36 H 8.161039 5.769746 5.885204 4.952578 5.662044 37 H 8.606997 6.548223 6.812040 6.305744 7.047745 38 H 10.069885 8.328729 8.547224 8.269711 8.869809 39 H 8.610280 7.278860 6.939966 7.076447 7.228412 40 H 6.852119 5.148911 4.634683 4.618813 4.803961 41 H 4.024905 3.829147 2.732845 3.865114 3.816761 42 H 5.526602 6.122712 5.430973 6.168527 6.056246 43 H 5.006312 5.062280 4.689683 5.088592 5.346707 44 H 2.723266 1.089737 2.184722 2.814954 4.226701 45 H 3.298485 1.089316 2.176825 2.736656 4.182305 46 H 6.074407 4.221434 2.782924 2.168994 1.091234 47 H 6.848083 4.711419 3.512070 2.171571 1.091891 48 H 5.883478 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716680 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452425 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869709 6.254546 5.763085 10.292238 6.769297 27 C 4.877806 7.244400 6.563979 10.535792 7.381050 28 C 6.127382 8.531600 7.912615 11.871854 8.758441 29 C 6.575980 8.989108 8.555119 12.914871 9.551438 30 C 5.869777 8.217961 7.963217 12.726333 9.094280 31 C 4.530915 6.860414 6.611953 11.482050 7.765375 32 H 6.779013 7.973430 7.071322 8.866951 7.150497 33 H 5.740635 7.649355 7.230129 11.270890 8.083603 34 H 2.445985 4.195748 3.181164 7.097617 3.785463 35 H 2.120252 4.266506 4.331818 9.798675 5.703145 36 H 3.489728 1.079267 2.204936 6.597065 2.932592 37 H 4.820590 2.742191 2.723910 4.581779 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401412 40 H 3.783511 4.021958 2.686502 4.590661 2.147846 41 H 4.900497 7.147470 6.293479 9.781193 6.924268 42 H 7.639224 10.054427 9.630719 13.933068 10.621335 43 H 6.510206 8.773482 8.659131 13.614189 9.865133 44 H 3.389478 5.162142 5.012130 9.861806 6.124739 45 H 2.567879 3.954254 3.546387 8.108509 4.479398 46 H 2.769446 4.792786 4.198940 8.597076 5.102490 47 H 2.685319 4.465111 4.391719 9.445839 5.586995 48 H 3.436884 5.698994 5.407392 10.257716 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384502 0.000000 26 C 8.033783 9.073298 9.029014 7.928264 6.721066 27 C 8.705566 9.613124 9.370699 8.156621 7.073588 28 C 10.085683 10.994664 10.729917 9.494984 8.434877 29 C 10.841098 11.849039 11.710623 10.531137 9.390518 30 C 10.317588 11.424340 11.447893 10.363322 9.135152 31 C 8.963808 10.093232 10.176066 9.142617 7.883902 32 H 7.917772 8.355861 8.079536 7.322083 6.826710 33 H 9.088046 10.045299 10.103824 9.211419 8.163304 34 H 5.109472 5.999512 5.842556 4.729563 3.542733 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145065 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061022 8.686973 7.420018 6.437875 42 H 11.917883 12.915123 12.748396 11.548522 10.429304 43 H 11.041049 12.199890 12.307101 11.269282 10.008636 44 H 7.079167 8.231559 8.542482 7.773670 6.544818 45 H 5.410667 6.504529 6.799879 6.087501 4.905377 46 H 6.455639 7.444966 7.325073 6.171721 4.940319 47 H 6.781536 7.939880 8.095313 7.133428 5.819754 48 H 7.837395 8.942281 8.944826 7.837693 6.554648 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632438 5.621128 6.441401 7.202601 7.212392 33 H 3.159450 3.675167 4.079864 4.074814 3.605348 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308964 8.319973 9.601902 10.029282 9.214236 37 H 8.332946 9.145106 10.510871 11.152285 10.504652 38 H 10.048689 10.634209 12.017462 12.841775 12.370604 39 H 8.152585 8.197116 9.483140 10.611959 10.585451 40 H 5.907100 6.143078 7.482424 8.487849 8.324927 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971738 4.037025 45 H 3.460847 4.488792 5.708102 6.128456 5.422337 46 H 3.319671 3.649363 4.728938 5.435003 5.218833 47 H 4.008405 4.724711 5.634925 5.958563 5.406878 48 H 2.672290 3.194740 3.928179 4.238165 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475113 0.000000 33 H 3.110171 4.160921 0.000000 34 H 4.435052 5.010019 4.969392 0.000000 35 H 2.826931 7.126641 4.785350 3.487392 0.000000 36 H 7.859428 8.783218 8.577356 5.236173 5.210871 37 H 9.129112 8.378830 9.263276 5.637382 6.806620 38 H 11.024141 9.108313 10.881033 7.021770 8.932118 39 H 9.440379 7.369186 9.486256 5.014732 8.081936 40 H 7.132109 6.466864 7.583388 2.759718 5.632365 41 H 3.363346 5.283837 4.234990 3.181685 4.520640 42 H 3.383818 7.982205 4.839195 6.933179 6.051496 43 H 2.132395 7.998770 4.107310 6.554534 4.561650 44 H 2.797585 5.158134 2.682894 3.643477 2.564168 45 H 4.097906 4.599057 3.786452 2.557936 3.027843 46 H 4.243004 7.410252 6.252593 2.657552 3.060027 47 H 4.430190 8.593118 6.840833 3.887167 2.515057 48 H 3.071194 7.888895 5.748362 3.758139 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818538 10.104445 7.357851 5.461411 42 H 11.090583 12.234566 13.913027 11.588411 9.506419 43 H 9.720787 11.144219 13.114242 11.544323 9.240885 44 H 6.057822 7.089698 9.035814 8.288298 6.108085 45 H 4.862744 5.513399 7.320681 6.657466 4.598182 46 H 5.800482 6.886168 8.469149 6.398789 4.061242 47 H 5.352200 6.962524 8.868292 7.552960 5.162345 48 H 6.692197 8.111073 9.929700 8.105349 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970755 4.510915 0.000000 45 H 4.571640 7.186171 6.067956 1.770418 0.000000 46 H 3.490855 6.388977 6.052355 4.763448 4.409808 47 H 4.893711 6.871960 5.985335 4.911931 4.828100 48 H 3.557468 5.133457 4.547521 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710932293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 -0.000022 0.000024 Rot= 1.000000 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2228 1128. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 2232. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 0.000000508 0.000000041 2 9 0.000000432 0.000000864 0.000000451 3 9 -0.000000116 0.000000520 -0.000000029 4 8 0.000000000 -0.000000120 0.000000073 5 7 0.000000607 0.000000334 0.000000093 6 7 0.000000517 -0.000000125 0.000000590 7 7 0.000000531 -0.000000117 0.000000627 8 7 -0.000000176 -0.000000021 -0.000000009 9 7 -0.000000727 -0.000001647 -0.000001159 10 6 0.000000798 -0.000001169 0.000000342 11 6 0.000000753 -0.000000258 0.000000583 12 6 0.000000284 -0.000000326 0.000000352 13 6 0.000000025 0.000000784 0.000000030 14 6 -0.000000121 0.000000332 0.000000260 15 6 -0.000000255 0.000000810 -0.000000041 16 6 -0.000000255 0.000000377 -0.000000046 17 6 -0.000000306 0.000000136 -0.000000129 18 6 -0.000000008 -0.000000152 -0.000000430 19 6 0.000000093 -0.000001870 -0.000000300 20 6 -0.000000222 -0.000000534 -0.000000131 21 6 -0.000000221 -0.000000641 -0.000000547 22 6 -0.000000195 -0.000001015 -0.000000550 23 6 -0.000000635 -0.000001028 -0.000000745 24 6 -0.000000502 -0.000000941 -0.000000830 25 6 -0.000000327 -0.000000736 -0.000000485 26 6 -0.000000050 0.000000453 0.000000315 27 6 0.000000123 0.000000371 -0.000000052 28 6 -0.000000089 0.000000566 0.000000411 29 6 0.000000090 0.000000983 0.000000182 30 6 0.000000305 0.000001012 0.000000401 31 6 -0.000000028 0.000000924 0.000000661 32 1 0.000000765 -0.000000770 0.000000329 33 1 0.000000728 0.000000240 0.000000641 34 1 -0.000000089 -0.000000096 -0.000000159 35 1 -0.000000113 0.000000750 0.000000160 36 1 -0.000000037 0.000000001 -0.000000092 37 1 -0.000000060 -0.000000565 -0.000000205 38 1 -0.000000166 -0.000001186 -0.000000412 39 1 -0.000000496 -0.000001150 -0.000000745 40 1 -0.000000449 -0.000000505 -0.000000514 41 1 -0.000000141 0.000000208 -0.000000097 42 1 0.000000071 0.000001071 0.000000428 43 1 0.000000306 0.000001255 0.000000615 44 1 0.000000455 0.000000430 0.000000418 45 1 0.000000408 -0.000000018 0.000000363 46 1 -0.000000572 0.000000450 -0.000000338 47 1 -0.000000572 0.000000779 -0.000000206 48 1 -0.000000390 0.000000833 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000073 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.86D-11 DEPred=-5.40D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.42681254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51286805D-03 Quartic linear search produced a step of -0.41603. Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 -0.00000 -0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00001 -0.00000 0.00001 1.26337 D6 -0.84483 -0.00000 0.00001 -0.00000 0.00001 -0.84483 D7 -2.94322 -0.00000 0.00001 -0.00000 0.00001 -2.94322 D8 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 -0.00000 -0.00000 -0.00001 3.11736 D10 -0.00188 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00001 -3.11523 D13 0.03497 0.00000 0.00000 0.00000 0.00001 0.03498 D14 -1.56402 -0.00000 -0.00002 -0.00000 -0.00002 -1.56403 D15 2.57672 -0.00000 -0.00002 -0.00000 -0.00002 2.57670 D16 0.53669 -0.00000 -0.00002 -0.00000 -0.00002 0.53667 D17 1.54650 -0.00000 -0.00002 -0.00000 -0.00003 1.54648 D18 -0.59595 -0.00000 -0.00002 -0.00000 -0.00003 -0.59597 D19 -2.63598 -0.00000 -0.00002 -0.00000 -0.00003 -2.63601 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 -0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D26 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 0.00000 -0.00000 0.00000 -0.00000 -3.12025 D28 0.01287 -0.00000 -0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D30 0.92207 0.00000 -0.00001 -0.00000 -0.00001 0.92206 D31 3.03773 0.00000 -0.00001 -0.00000 -0.00001 3.03772 D32 -1.12699 0.00000 -0.00001 -0.00000 -0.00001 -1.12700 D33 3.04867 -0.00000 -0.00001 -0.00000 -0.00001 3.04866 D34 -1.11886 -0.00000 -0.00001 -0.00000 -0.00001 -1.11886 D35 0.99961 -0.00000 -0.00001 -0.00000 -0.00001 0.99961 D36 -1.14409 0.00000 -0.00000 -0.00000 -0.00001 -1.14410 D37 0.97157 0.00000 -0.00000 -0.00000 -0.00001 0.97156 D38 3.09004 -0.00000 -0.00000 -0.00000 -0.00001 3.09003 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01100 -0.00000 0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 0.00000 0.00000 0.00000 0.00000 -1.05872 D52 -2.10732 0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00276 -0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00000 3.09710 D56 -1.09513 -0.00000 0.00000 0.00000 0.00000 -1.09513 D57 -1.14128 0.00000 0.00000 0.00000 0.00000 -1.14127 D58 0.95305 0.00000 0.00000 0.00000 0.00000 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00000 3.04402 D60 3.07934 0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 0.00000 0.00000 0.00000 0.00000 0.98145 D63 2.38554 -0.00000 -0.00002 0.00000 -0.00001 2.38553 D64 -0.78714 -0.00000 -0.00001 0.00000 -0.00001 -0.78716 D65 -1.74502 -0.00000 -0.00002 0.00000 -0.00002 -1.74503 D66 1.36548 -0.00000 -0.00001 0.00000 -0.00001 1.36547 D67 0.32481 -0.00000 -0.00002 0.00000 -0.00002 0.32479 D68 -2.84788 -0.00000 -0.00001 0.00000 -0.00001 -2.84789 D69 -0.01245 0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D71 3.10664 -0.00000 -0.00000 -0.00000 -0.00000 3.10664 D72 -0.02166 -0.00000 -0.00000 -0.00000 -0.00000 -0.02166 D73 2.84504 -0.00000 -0.00002 -0.00000 -0.00002 2.84502 D74 -0.29850 -0.00000 -0.00002 0.00000 -0.00002 -0.29852 D75 -0.31050 -0.00000 -0.00002 0.00000 -0.00002 -0.31052 D76 2.82914 -0.00000 -0.00002 0.00000 -0.00002 2.82912 D77 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D78 -0.03027 -0.00000 -0.00000 0.00000 -0.00000 -0.03027 D79 -0.01054 0.00000 -0.00000 -0.00000 -0.00000 -0.01054 D80 3.11326 -0.00000 -0.00000 0.00000 -0.00000 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 0.00000 -3.13230 D82 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D83 0.00738 -0.00000 0.00000 -0.00000 0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 -0.00000 0.00000 0.00000 0.00656 D86 3.13910 -0.00000 -0.00000 0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D92 -3.13188 -0.00000 0.00000 -0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 -0.00000 0.00000 0.00279 D95 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 -3.13422 -0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D100 0.00413 -0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 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 0.000020 0.000004 NO Predicted change in Energy=-1.046387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926597 6.672198 2 9 0 -1.993580 10.817241 2.821828 3 9 0 2.363537 9.382183 -0.058465 4 8 0 1.085030 8.419797 4.465498 5 7 0 1.126390 11.195087 5.090719 6 7 0 2.138363 10.916539 5.943566 7 7 0 2.709321 12.614125 4.570792 8 7 0 -0.491440 7.381728 6.489785 9 7 0 3.767689 4.254629 11.992270 10 6 0 3.059554 11.790697 5.592833 11 6 0 1.488266 12.206426 4.283103 12 6 0 -0.102293 10.427912 5.114145 13 6 0 -0.055355 9.191510 4.177611 14 6 0 -1.350360 8.337799 4.372576 15 6 0 -1.366095 7.115843 3.443473 16 6 0 -1.476984 7.878975 5.802319 17 6 0 -2.193306 7.229897 8.033601 18 6 0 -0.873913 7.013867 7.765439 19 6 0 2.984736 4.723062 11.280290 20 6 0 0.121515 6.431387 8.682719 21 6 0 -0.114400 6.372630 10.060453 22 6 0 0.817953 5.811165 10.914694 23 6 0 2.013824 5.303019 10.398435 24 6 0 2.264752 5.363706 9.025165 25 6 0 1.323236 5.924343 8.178950 26 6 0 0.067494 9.650293 2.727965 27 6 0 1.176734 9.297966 1.963410 28 6 0 1.279851 9.738289 0.655708 29 6 0 0.315428 10.527904 0.056545 30 6 0 -0.796430 10.886761 0.807889 31 6 0 -0.896782 10.445716 2.113907 32 1 0 4.015554 11.841459 6.094883 33 1 0 0.838760 12.610015 3.519894 34 1 0 0.919197 7.979475 5.321642 35 1 0 -2.207799 8.972046 4.139016 36 1 0 -2.743522 7.004423 8.934290 37 1 0 -1.027621 6.783545 10.475237 38 1 0 0.628503 5.771647 11.980928 39 1 0 3.192419 4.969881 8.626561 40 1 0 1.512501 5.966274 7.113621 41 1 0 1.953116 8.681993 2.395792 42 1 0 0.435090 10.851226 -0.970230 43 1 0 -1.586109 11.502912 0.395107 44 1 0 -0.929103 11.081868 4.838008 45 1 0 -0.242582 10.104490 6.144838 46 1 0 -0.482457 6.499392 3.616573 47 1 0 -2.255729 6.510058 3.627331 48 1 0 -1.374947 7.425212 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479498 3.876190 5.597432 2.845144 0.000000 6 N 5.970036 5.179581 6.199139 3.086732 1.352415 7 N 7.663369 5.329629 5.656415 4.499088 2.188530 8 N 2.551466 5.245292 7.418375 2.767776 4.372238 9 N 9.342498 12.663218 13.171319 9.010970 10.137939 10 C 7.248496 5.844677 6.182439 4.066029 2.084225 11 C 6.630729 4.023482 5.252776 3.812404 1.343877 12 C 4.117055 2.997209 5.824926 2.421363 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698401 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166452 2.939982 4.275574 17 C 1.718592 6.330206 9.533031 4.989460 5.950098 18 C 2.540229 6.337081 8.792239 4.087016 5.351442 19 C 8.188027 11.552845 12.274390 7.982238 9.146111 20 C 3.985085 7.619671 9.494322 4.760997 6.050213 21 C 4.700176 8.699631 10.843896 6.077256 7.035190 22 C 6.072748 9.922701 11.642646 6.961926 7.937281 23 C 6.758696 10.191708 11.229810 6.765848 7.979715 24 C 6.291633 9.292783 9.933289 5.614445 7.126060 25 C 4.977398 7.977498 8.994103 4.480375 6.112010 26 C 5.272501 2.370360 3.620481 2.359772 3.015005 27 C 6.427275 3.618835 2.345969 2.653306 3.658096 28 C 7.589747 4.070819 1.345819 4.036196 4.670667 29 C 7.834293 3.614143 2.349607 4.947249 5.142538 30 C 6.921645 2.343918 3.605512 4.796239 4.704778 31 C 5.608279 1.357258 4.059555 3.682649 3.676437 32 H 8.034945 6.918930 6.829413 4.790682 3.126245 33 H 6.814266 3.423957 5.054552 4.302643 2.133599 34 H 4.124317 4.773495 5.744498 0.976916 3.230543 35 H 2.846437 2.277196 6.219660 3.354741 4.118794 36 H 2.454006 7.243078 10.611570 6.052371 6.878293 37 H 4.423933 8.705082 11.367135 6.577050 7.286598 38 H 6.769690 10.780651 12.688313 7.981403 8.782742 39 H 7.115331 9.735561 9.776765 5.801505 7.451432 40 H 4.919006 7.365051 7.989463 3.635253 5.619760 41 H 6.570229 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109929 43 H 7.357139 2.554438 4.505876 5.762696 5.431499 44 H 4.185136 2.295238 6.140509 3.358886 2.074062 45 H 3.535586 3.823140 6.767166 2.724137 2.043196 46 H 4.195036 4.643160 5.469558 2.620237 5.177938 47 H 3.434902 4.389691 6.570526 3.938311 5.960681 48 H 4.593040 3.474048 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426927 0.000000 9 N 9.144537 11.228520 7.628647 0.000000 10 C 1.317482 1.358406 5.731762 9.911941 0.000000 11 C 2.200812 1.319075 5.662720 11.307436 2.087384 12 C 2.438695 3.602768 3.364975 10.019719 3.476148 13 C 3.302532 4.417275 2.968439 10.002867 4.296660 14 C 4.614011 5.899767 2.476770 10.046215 5.732266 15 C 5.742559 6.936207 3.180524 10.374209 6.786780 16 C 4.724138 6.439213 1.300447 8.885829 5.993800 17 C 6.059945 8.063294 2.302774 7.749628 7.372299 18 C 5.255841 7.376193 1.381629 6.857402 6.558237 19 C 8.219253 10.361568 6.488546 1.157307 9.072168 20 C 5.629141 7.863265 2.467350 5.383864 6.848480 21 C 6.532289 8.778727 3.729625 4.825811 7.706430 22 C 7.247098 9.492241 4.874525 3.504984 8.312748 23 C 7.167494 9.375362 5.086739 2.591423 8.141089 24 C 6.351864 8.521012 4.254074 3.506078 7.329313 25 C 5.530225 7.726139 2.875812 4.827494 6.642057 26 C 4.028892 4.377164 4.428328 11.341604 4.662749 27 C 4.402971 4.488226 5.190650 11.520691 4.788678 28 C 5.485140 5.063763 6.536613 12.836568 5.635151 29 C 6.175043 5.519191 7.206667 13.918823 6.306771 30 C 5.915157 5.425266 6.682980 13.780665 6.211393 31 C 4.909182 4.872603 5.357297 12.556627 5.437325 32 H 2.098146 2.150840 6.352805 9.612523 1.081002 33 H 3.229708 2.145554 6.158301 12.254478 3.146472 34 H 3.240293 5.024769 1.926592 8.153874 4.379508 35 H 5.091814 6.134267 3.316793 10.937736 6.148446 36 H 6.934110 8.957810 3.345121 7.701199 8.231005 37 H 6.902256 9.100708 4.065605 5.629547 8.100275 38 H 8.074609 10.298515 5.830890 3.486540 9.107509 39 H 6.608497 8.667014 4.894245 3.488627 7.466237 40 H 5.125022 7.217499 2.531493 5.640639 6.215310 41 H 4.196929 4.556767 4.942401 10.723181 4.594487 42 H 7.120814 6.243626 8.279354 14.921384 7.130513 43 H 6.708273 6.092771 7.438251 14.686557 6.977203 44 H 3.264804 3.956937 4.075654 10.947808 4.120872 45 H 2.523654 4.182059 2.755786 9.192149 3.748613 46 H 5.638686 6.963328 3.005653 9.656863 6.667035 47 H 6.640035 7.924738 3.473639 10.551811 7.746004 48 H 6.091838 6.952066 4.187237 11.338762 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562302 1.535141 0.000000 16 C 5.461462 2.976649 2.526550 1.506891 2.481697 17 C 7.237821 4.808623 4.825704 3.916773 4.665464 18 C 6.683503 4.390951 4.276058 3.673052 4.351095 19 C 10.353781 8.949659 8.925090 8.920532 9.277436 20 C 7.387538 5.362557 5.286356 4.937424 5.489186 21 C 8.365375 6.396203 6.523603 6.143406 6.775214 22 C 9.237244 7.470446 7.587996 7.340624 7.892489 23 C 9.237452 7.659386 7.622369 7.539138 7.942398 24 C 8.361393 6.822400 6.598011 6.600064 6.885369 25 C 7.393878 5.630923 5.346551 5.240360 5.574668 26 C 3.312230 2.515428 1.525467 2.537261 2.998427 27 C 3.733252 3.583269 2.536151 3.621077 3.663090 28 C 4.392395 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118548 5.093228 30 C 4.363309 4.385911 3.844229 4.417130 4.635801 31 C 3.673414 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222112 6.635887 7.636986 33 H 1.080384 2.861606 3.594190 4.875565 5.920570 34 H 4.389706 2.661078 1.930696 2.485963 3.081548 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161029 5.769737 5.885200 4.952578 5.662048 37 H 8.606966 6.548202 6.812026 6.305739 7.047744 38 H 10.069860 8.328719 8.547214 8.269707 8.869803 39 H 8.610305 7.278894 6.939982 7.076447 7.228389 40 H 6.852147 5.148949 4.634704 4.618813 4.803937 41 H 4.024879 3.829149 2.732846 3.865113 3.816756 42 H 5.526595 6.122712 5.430973 6.168527 6.056247 43 H 5.006319 5.062278 4.689683 5.088593 5.346711 44 H 2.723275 1.089737 2.184722 2.814959 4.226706 45 H 3.298488 1.089316 2.176824 2.736655 4.182304 46 H 6.074393 4.221435 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763084 10.292238 6.769296 27 C 4.877805 7.244397 6.563977 10.535790 7.381048 28 C 6.127381 8.531597 7.912613 11.871852 8.758438 29 C 6.575979 8.989106 8.555118 12.914870 9.551437 30 C 5.869776 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860411 6.611952 11.482052 7.765375 32 H 6.779000 7.973398 7.071300 8.866939 7.150477 33 H 5.740634 7.649356 7.230129 11.270891 8.083603 34 H 2.445984 4.195744 3.181161 7.097617 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401412 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054425 9.630717 13.933066 10.621334 43 H 6.510206 8.773480 8.659130 13.614191 9.865134 44 H 3.389483 5.162141 5.012138 9.861823 6.124751 45 H 2.567876 3.954243 3.546389 8.108527 4.479408 46 H 2.769444 4.792784 4.198930 8.597054 5.102474 47 H 2.685321 4.465118 4.391717 9.445825 5.586987 48 H 3.436884 5.698997 5.407387 10.257699 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073292 9.029015 7.928272 6.721074 27 C 8.705557 9.613115 9.370697 8.156627 7.073594 28 C 10.085674 10.994655 10.729914 9.494988 8.434882 29 C 10.841091 11.849032 11.710622 10.531142 9.390523 30 C 10.317582 11.424334 11.447894 10.363329 9.135159 31 C 8.963802 10.093227 10.176068 9.142625 7.883910 32 H 7.917724 8.355817 8.079522 7.322099 6.826725 33 H 9.088036 10.045290 10.103825 9.211430 8.163316 34 H 5.109463 5.999504 5.842555 4.729571 3.542743 35 H 6.797257 8.065739 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686970 7.420022 6.437880 42 H 11.917875 12.915116 12.748394 11.548526 10.429309 43 H 11.041044 12.199886 12.307102 11.269289 10.008643 44 H 7.079166 8.231563 8.542497 7.773697 6.544845 45 H 5.410661 6.504529 6.799896 6.087531 4.905408 46 H 6.455628 7.444951 7.325052 6.171694 4.940293 47 H 6.781536 7.939876 8.095300 7.133406 5.819733 48 H 7.837388 8.942271 8.944810 7.837672 6.554629 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621150 6.441429 7.202630 7.212416 33 H 3.159423 3.675124 4.079820 4.074782 3.605333 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332932 9.145091 10.510856 11.152272 10.504640 38 H 10.048679 10.634196 12.017449 12.841764 12.370595 39 H 8.152598 8.197127 9.483150 10.611969 10.585463 40 H 5.907116 6.143092 7.482437 8.487861 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708104 6.128455 5.422335 46 H 3.319675 3.649366 4.728942 5.435010 5.218840 47 H 4.008404 4.724707 5.634922 5.958561 5.406879 48 H 2.672289 3.194734 3.928174 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010014 4.969372 0.000000 35 H 2.826930 7.126644 4.785358 3.487392 0.000000 36 H 7.859425 8.783180 8.577358 5.236169 5.210872 37 H 9.129099 8.378760 9.263257 5.637366 6.806618 38 H 11.024133 9.108251 10.881018 7.021759 8.932118 39 H 9.440392 7.369229 9.486275 5.014747 8.081939 40 H 7.132123 6.466908 7.583409 2.759743 5.632368 41 H 3.363346 5.283857 4.234944 3.181685 4.520639 42 H 3.383818 7.982237 4.839164 6.933178 6.051494 43 H 2.132396 7.998793 4.107306 6.554534 4.561649 44 H 2.797581 5.158134 2.682908 3.643481 2.564176 45 H 4.097904 4.599051 3.786460 2.557942 3.027842 46 H 4.243010 7.410249 6.252573 2.657544 3.060027 47 H 4.430190 8.593115 6.840824 3.887162 2.515055 48 H 3.071198 7.888897 5.748344 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818523 10.104432 7.357862 5.461427 42 H 11.090581 12.234553 13.913016 11.588421 9.506431 43 H 9.720785 11.144208 13.114235 11.544335 9.240897 44 H 6.057821 7.089686 9.035811 8.288333 6.108122 45 H 4.862732 5.513377 7.320674 6.657507 4.598227 46 H 5.800482 6.886162 8.469137 6.398758 4.061209 47 H 5.352210 6.962533 8.868293 7.552931 5.162313 48 H 6.692201 8.111071 9.929692 8.105325 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510910 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490855 6.388983 6.052363 4.763452 4.409806 47 H 4.893707 6.871958 5.985337 4.911936 4.828099 48 H 3.557458 5.133457 4.547528 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714374873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000003 0.000009 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3313 1965. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000440 0.000000105 2 9 0.000000322 0.000000918 0.000000534 3 9 -0.000000164 0.000000525 0.000000050 4 8 -0.000000054 -0.000000036 -0.000000046 5 7 0.000000519 0.000000060 0.000000196 6 7 0.000000634 -0.000000564 0.000000375 7 7 0.000000560 -0.000000306 0.000000564 8 7 -0.000000109 -0.000000019 -0.000000082 9 7 -0.000000461 -0.000001820 -0.000000898 10 6 0.000000724 -0.000000636 0.000000385 11 6 0.000000757 0.000000044 0.000000602 12 6 0.000000308 0.000000044 0.000000362 13 6 0.000000101 0.000000341 0.000000186 14 6 -0.000000126 0.000000499 0.000000046 15 6 -0.000000380 0.000000700 -0.000000124 16 6 -0.000000142 0.000000308 0.000000022 17 6 -0.000000147 0.000000088 -0.000000086 18 6 -0.000000192 -0.000000107 -0.000000307 19 6 -0.000000568 -0.000001450 -0.000000922 20 6 -0.000000242 -0.000000501 -0.000000334 21 6 -0.000000178 -0.000000732 -0.000000287 22 6 -0.000000097 -0.000001107 -0.000000542 23 6 -0.000000360 -0.000001186 -0.000000618 24 6 -0.000000438 -0.000000992 -0.000000498 25 6 -0.000000311 -0.000000661 -0.000000510 26 6 -0.000000013 0.000000535 0.000000305 27 6 0.000000065 0.000000381 0.000000020 28 6 -0.000000048 0.000000665 0.000000078 29 6 0.000000048 0.000000929 0.000000389 30 6 0.000000285 0.000000987 0.000000450 31 6 0.000000127 0.000000907 0.000000314 32 1 0.000000713 -0.000000858 0.000000340 33 1 0.000000738 0.000000210 0.000000731 34 1 -0.000000115 -0.000000083 -0.000000131 35 1 -0.000000010 0.000000765 0.000000210 36 1 -0.000000091 0.000000029 -0.000000095 37 1 -0.000000090 -0.000000589 -0.000000226 38 1 -0.000000199 -0.000001186 -0.000000509 39 1 -0.000000545 -0.000001084 -0.000000769 40 1 -0.000000429 -0.000000489 -0.000000517 41 1 -0.000000124 0.000000169 -0.000000049 42 1 0.000000098 0.000001064 0.000000421 43 1 0.000000335 0.000001241 0.000000634 44 1 0.000000468 0.000000372 0.000000472 45 1 0.000000363 0.000000008 0.000000345 46 1 -0.000000520 0.000000476 -0.000000305 47 1 -0.000000530 0.000000829 -0.000000186 48 1 -0.000000405 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000051 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.73D-11 DEPred=-1.05D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00251 0.00257 0.00343 0.00402 0.00680 Eigenvalues --- 0.00867 0.01017 0.01190 0.01614 0.01664 Eigenvalues --- 0.01824 0.01967 0.02085 0.02121 0.02138 Eigenvalues --- 0.02176 0.02193 0.02214 0.02230 0.02233 Eigenvalues --- 0.02238 0.02247 0.02263 0.02266 0.02281 Eigenvalues --- 0.02295 0.02302 0.02334 0.02377 0.02471 Eigenvalues --- 0.02515 0.02788 0.03125 0.03313 0.04383 Eigenvalues --- 0.04746 0.05081 0.05190 0.05484 0.05545 Eigenvalues --- 0.05614 0.05982 0.06741 0.06786 0.07307 Eigenvalues --- 0.08312 0.08518 0.08707 0.09601 0.12572 Eigenvalues --- 0.15333 0.15726 0.15749 0.15825 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16069 0.16225 0.17271 0.18083 Eigenvalues --- 0.19106 0.19453 0.21358 0.22030 0.22229 Eigenvalues --- 0.22785 0.22876 0.23236 0.23250 0.23728 Eigenvalues --- 0.24140 0.24212 0.24559 0.24829 0.24999 Eigenvalues --- 0.25074 0.25251 0.25789 0.26236 0.26939 Eigenvalues --- 0.28451 0.29263 0.29563 0.30249 0.31409 Eigenvalues --- 0.32563 0.33274 0.34185 0.34586 0.34670 Eigenvalues --- 0.34734 0.34947 0.35102 0.35184 0.35504 Eigenvalues --- 0.35546 0.35579 0.35602 0.35610 0.35708 Eigenvalues --- 0.35853 0.36013 0.36083 0.36395 0.36597 Eigenvalues --- 0.38770 0.40588 0.41557 0.42756 0.43335 Eigenvalues --- 0.43464 0.44097 0.45975 0.46126 0.46668 Eigenvalues --- 0.47264 0.47332 0.47547 0.47957 0.48425 Eigenvalues --- 0.48657 0.48724 0.50571 0.52008 0.52293 Eigenvalues --- 0.52887 0.53257 0.54378 0.55639 0.60087 Eigenvalues --- 0.64316 0.67116 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.09828608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51286807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.309247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926572 6.672190 2 9 0 -1.993563 10.817259 2.821845 3 9 0 2.363526 9.382167 -0.058474 4 8 0 1.085029 8.419772 4.465488 5 7 0 1.126412 11.195076 5.090706 6 7 0 2.138418 10.916506 5.943506 7 7 0 2.709310 12.614148 4.570773 8 7 0 -0.491440 7.381731 6.489791 9 7 0 3.767684 4.254658 11.992294 10 6 0 3.059588 11.790686 5.592771 11 6 0 1.488248 12.206449 4.283115 12 6 0 -0.102269 10.427898 5.114153 13 6 0 -0.055349 9.191500 4.177612 14 6 0 -1.350362 8.337804 4.372580 15 6 0 -1.366118 7.115853 3.443469 16 6 0 -1.476986 7.878971 5.802321 17 6 0 -2.193316 7.229872 8.033594 18 6 0 -0.873918 7.013858 7.765440 19 6 0 2.984731 4.723084 11.280309 20 6 0 0.121509 6.431385 8.682724 21 6 0 -0.114432 6.372582 10.060452 22 6 0 0.817921 5.811125 10.914697 23 6 0 2.013821 5.303033 10.398450 24 6 0 2.264775 5.363766 9.025187 25 6 0 1.323258 5.924394 8.178968 26 6 0 0.067498 9.650289 2.727967 27 6 0 1.176731 9.297954 1.963406 28 6 0 1.279847 9.738281 0.655705 29 6 0 0.315429 10.527908 0.056549 30 6 0 -0.796423 10.886773 0.807900 31 6 0 -0.896773 10.445724 2.113917 32 1 0 4.015606 11.841437 6.094787 33 1 0 0.838710 12.610060 3.519946 34 1 0 0.919199 7.979458 5.321636 35 1 0 -2.207794 8.972062 4.139029 36 1 0 -2.743536 7.004390 8.934278 37 1 0 -1.027676 6.783454 10.475229 38 1 0 0.628449 5.771571 11.980926 39 1 0 3.192463 4.969983 8.626592 40 1 0 1.512545 5.966359 7.113644 41 1 0 1.953110 8.681972 2.395782 42 1 0 0.435089 10.851232 -0.970225 43 1 0 -1.586097 11.502933 0.395124 44 1 0 -0.929084 11.081855 4.838033 45 1 0 -0.242540 10.104470 6.144846 46 1 0 -0.482484 6.499393 3.616557 47 1 0 -2.255756 6.510076 3.627331 48 1 0 -1.374976 7.425229 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649289 4.234056 4.798645 0.000000 5 N 5.479531 3.876173 5.597424 2.845158 0.000000 6 N 5.970093 5.179565 6.199084 3.086721 1.352415 7 N 7.663400 5.329594 5.656430 4.499129 2.188530 8 N 2.551467 5.245289 7.418379 2.767776 4.372240 9 N 9.342498 12.663208 13.171334 9.010973 10.137931 10 C 7.248547 5.844650 6.182398 4.066044 2.084225 11 C 6.630747 4.023452 5.252816 3.812450 1.343877 12 C 4.117079 2.997211 5.824926 2.421365 1.448712 13 C 4.044897 2.870169 4.881776 1.406733 2.498923 14 C 2.846838 2.994359 5.875193 2.438540 3.848911 15 C 3.698384 3.805326 5.595536 2.958521 5.056298 16 C 1.734964 4.217064 7.166453 2.939984 4.275584 17 C 1.718592 6.330211 9.533034 4.989467 5.950128 18 C 2.540229 6.337081 8.792244 4.087022 5.351458 19 C 8.188027 11.552835 12.274403 7.982241 9.146104 20 C 3.985085 7.619667 9.494330 4.761001 6.050221 21 C 4.700174 8.699639 10.843917 6.077279 7.035234 22 C 6.072746 9.922705 11.642668 6.961946 7.937315 23 C 6.758697 10.191700 11.229821 6.765852 7.979712 24 C 6.291636 9.292765 9.933287 5.614430 7.126022 25 C 4.977401 7.977480 8.994098 4.480357 6.111971 26 C 5.272508 2.370360 3.620481 2.359771 3.014996 27 C 6.427279 3.618835 2.345969 2.653305 3.658089 28 C 7.589750 4.070819 1.345819 4.036194 4.670657 29 C 7.834296 3.614143 2.349607 4.947248 5.142524 30 C 6.921650 2.343918 3.605512 4.796238 4.704761 31 C 5.608286 1.357258 4.059554 3.682649 3.676422 32 H 8.035006 6.918902 6.829349 4.790688 3.126245 33 H 6.814264 3.423923 5.054647 4.302702 2.133599 34 H 4.124326 4.773495 5.744498 0.976916 3.230552 35 H 2.846438 2.277196 6.219661 3.354740 4.118787 36 H 2.454005 7.243084 10.611574 6.052380 6.878327 37 H 4.423929 8.705102 11.367166 6.577085 7.286672 38 H 6.769687 10.780662 12.688343 7.981431 8.782795 39 H 7.115335 9.735533 9.776752 5.801475 7.451365 40 H 4.919012 7.365023 7.989442 3.635207 5.619684 41 H 6.570232 4.507461 2.584973 2.259645 3.776472 42 H 8.865948 4.503254 2.590041 5.990108 6.109914 43 H 7.357144 2.554438 4.505876 5.762696 5.431480 44 H 4.185144 2.295243 6.140521 3.358887 2.074060 45 H 3.535625 3.823151 6.767162 2.724131 2.043198 46 H 4.195021 4.643155 5.469553 2.620235 5.177943 47 H 3.434873 4.389690 6.570527 3.938310 5.960683 48 H 4.593022 3.474042 4.882171 3.364399 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439507 6.426945 0.000000 9 N 9.144537 11.228545 7.628648 0.000000 10 C 1.317482 1.358405 5.731783 9.911963 0.000000 11 C 2.200813 1.319074 5.662729 11.307443 2.087383 12 C 2.438697 3.602767 3.364962 10.019693 3.476148 13 C 3.302520 4.417288 2.968436 10.002862 4.296658 14 C 4.614011 5.899774 2.476773 10.046220 5.732270 15 C 5.742554 6.936222 3.180539 10.374236 6.786784 16 C 4.724161 6.439230 1.300447 8.885830 5.993824 17 C 6.060005 8.063331 2.302774 7.749628 7.372357 18 C 5.255880 7.376223 1.381629 6.857402 6.558281 19 C 8.219257 10.361594 6.488547 1.157308 9.072193 20 C 5.629169 7.863296 2.467351 5.383864 6.848520 21 C 6.532367 8.778795 3.729630 4.825810 7.706518 22 C 7.247163 9.492305 4.874529 3.504983 8.312829 23 C 7.167505 9.375389 5.086741 2.591422 8.141119 24 C 6.351822 8.521001 4.254073 3.506078 7.329291 25 C 5.530185 7.726125 2.875809 4.827494 6.642035 26 C 4.028859 4.377164 4.428328 11.341604 4.662725 27 C 4.402926 4.488241 5.190652 11.520698 4.788649 28 C 5.485089 5.063767 6.536616 12.836577 5.635111 29 C 6.174995 5.519174 7.206668 13.918827 6.306725 30 C 5.915119 5.425237 6.682980 13.780664 6.211351 31 C 4.909153 4.872580 5.357296 12.556624 5.437292 32 H 2.098146 2.150840 6.352832 9.612558 1.081002 33 H 3.229708 2.145554 6.158304 12.254482 3.146471 34 H 3.240288 5.024803 1.926595 8.153875 4.379525 35 H 5.091813 6.134257 3.316792 10.937734 6.148441 36 H 6.934180 8.957851 3.345122 7.701200 8.231072 37 H 6.902375 9.100806 4.065612 5.629545 8.100401 38 H 8.074701 10.298602 5.830894 3.486539 9.107617 39 H 6.608411 8.666970 4.894241 3.488627 7.466172 40 H 5.124928 7.217446 2.531487 5.640639 6.215238 41 H 4.196883 4.556800 4.942404 10.723192 4.594468 42 H 7.120764 6.243606 8.279356 14.921390 7.130463 43 H 6.708239 6.092731 7.438249 14.686553 6.977158 44 H 3.264810 3.956926 4.075629 10.947772 4.120871 45 H 2.523669 4.182058 2.755767 9.192109 3.748622 46 H 5.638679 6.963354 3.005673 9.656901 6.667044 47 H 6.640034 7.924749 3.473653 10.551841 7.746010 48 H 6.091824 6.952076 4.187251 11.338793 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526582 0.000000 13 C 3.388767 1.551769 0.000000 14 C 4.799180 2.544830 1.563288 0.000000 15 C 5.896319 3.918946 2.562302 1.535141 0.000000 16 C 5.461471 2.976650 2.526552 1.506891 2.481697 17 C 7.237840 4.808636 4.825711 3.916773 4.665458 18 C 6.683519 4.390949 4.276060 3.673054 4.351102 19 C 10.353789 8.949634 8.925085 8.920536 9.277462 20 C 7.387551 5.362545 5.286355 4.937427 5.489201 21 C 8.365418 6.396218 6.523619 6.143412 6.775222 22 C 9.237283 7.470452 7.588007 7.340631 7.892502 23 C 9.237462 7.659364 7.622366 7.539142 7.942422 24 C 8.361373 6.822354 6.597992 6.600066 6.885402 25 C 7.393856 5.630875 5.346530 5.240361 5.574699 26 C 3.312245 2.515428 1.525467 2.537261 2.998427 27 C 3.733288 3.583269 2.536151 3.621078 3.663091 28 C 4.392424 4.718429 3.805988 4.763873 4.652944 29 C 4.696474 5.075808 4.348174 5.118548 5.093225 30 C 4.363300 4.385913 3.844230 4.417130 4.635797 31 C 3.673404 3.103703 2.557325 3.122599 3.616080 32 H 3.130963 4.462805 5.222106 6.635891 7.636988 33 H 1.080384 2.861603 3.594220 4.875571 5.920593 34 H 4.389738 2.661071 1.930694 2.485966 3.081558 35 H 4.913527 2.739263 2.163946 1.091797 2.153540 36 H 8.161050 5.769754 5.885208 4.952577 5.662039 37 H 8.607034 6.548243 6.812054 6.305748 7.047743 38 H 10.069916 8.328739 8.547233 8.269714 8.869812 39 H 8.610261 7.278827 6.939951 7.076447 7.228429 40 H 6.852095 5.148875 4.634664 4.618811 4.803980 41 H 4.024930 3.829148 2.732845 3.865114 3.816759 42 H 5.526603 6.122713 5.430973 6.168526 6.056244 43 H 5.006297 5.062281 4.689684 5.088592 5.346706 44 H 2.723260 1.089737 2.184722 2.814949 4.226698 45 H 3.298483 1.089316 2.176824 2.736660 4.182307 46 H 6.074419 4.221434 2.782924 2.168994 1.091234 47 H 6.848086 4.711419 3.512070 2.171571 1.091891 48 H 5.883483 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717779 3.027352 2.501027 3.716680 1.399021 22 C 5.973188 4.402403 3.771832 2.452054 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542012 4.933577 3.763132 2.452425 2.418817 25 C 4.160551 3.753891 2.487071 3.717790 1.398217 26 C 3.869709 6.254549 5.763086 10.292238 6.769298 27 C 4.877806 7.244402 6.563981 10.535796 7.381053 28 C 6.127382 8.531601 7.912617 11.871860 8.758444 29 C 6.575980 8.989109 8.555120 12.914873 9.551440 30 C 5.869777 8.217961 7.963218 12.726333 9.094281 31 C 4.530915 6.860416 6.611954 11.482048 7.765375 32 H 6.779029 7.973469 7.071353 8.866977 7.150529 33 H 5.740635 7.649355 7.230131 11.270894 8.083606 34 H 2.445988 4.195753 3.181168 7.097618 3.785466 35 H 2.120252 4.266506 4.331818 9.798675 5.703145 36 H 3.489727 1.079267 2.204936 6.597065 2.932593 37 H 4.820592 2.742187 2.723910 4.581778 2.158160 38 H 6.859238 5.066599 4.644428 2.672500 3.401540 39 H 6.184050 5.870721 4.631897 2.673262 3.401412 40 H 3.783510 4.021962 2.686503 4.590661 2.147846 41 H 4.900497 7.147472 6.293482 9.781200 6.924272 42 H 7.639224 10.054428 9.630720 13.933071 10.621337 43 H 6.510206 8.773482 8.659131 13.614187 9.865133 44 H 3.389470 5.162138 5.012120 9.861787 6.124726 45 H 2.567883 3.954265 3.546385 8.108489 4.479388 46 H 2.769446 4.792782 4.198943 8.597090 5.102498 47 H 2.685319 4.465104 4.391721 9.445852 5.587001 48 H 3.436884 5.698990 5.407394 10.257727 6.537348 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384502 0.000000 26 C 8.033791 9.073305 9.029015 7.928258 6.721059 27 C 8.705576 9.613134 9.370703 8.156618 7.073584 28 C 10.085693 10.994674 10.729922 9.494982 8.434874 29 C 10.841107 11.849047 11.710626 10.531134 9.390513 30 C 10.317595 11.424345 11.447894 10.363317 9.135146 31 C 8.963814 10.093236 10.176066 9.142611 7.883895 32 H 7.917833 8.355919 8.079565 7.322081 6.826707 33 H 9.088060 10.045313 10.103829 9.211413 8.163296 34 H 5.109483 5.999521 5.842558 4.729557 3.542724 35 H 6.797258 8.065740 8.394293 7.543090 6.170714 36 H 2.929102 4.246166 5.260310 5.270967 4.275009 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145065 1.083655 2.154765 3.402978 3.867945 39 H 3.867660 3.403145 2.153973 1.083766 2.145972 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267719 9.061034 8.686979 7.420016 6.437871 42 H 11.917891 12.915131 12.748399 11.548519 10.429300 43 H 11.041054 12.199894 12.307100 11.269276 10.008630 44 H 7.079165 8.231553 8.542465 7.773643 6.544791 45 H 5.410672 6.504528 6.799861 6.087468 4.905345 46 H 6.455643 7.444973 7.325086 6.171738 4.940336 47 H 6.781535 7.939882 8.095325 7.133447 5.819773 48 H 7.837397 8.942286 8.944836 7.837706 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632421 5.621106 6.441371 7.202569 7.212363 33 H 3.159469 3.675204 4.079902 4.074838 3.605353 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308967 8.319975 9.601903 10.029283 9.214237 37 H 8.332960 9.145122 10.510885 11.152298 10.504664 38 H 10.048700 10.634223 12.017476 12.841786 12.370613 39 H 8.152573 8.197107 9.483133 10.611951 10.585441 40 H 5.907086 6.143065 7.482414 8.487838 8.324915 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737688 3.985002 4.916954 4.971746 4.037032 45 H 3.460848 4.488791 5.708102 6.128457 5.422340 46 H 3.319671 3.649362 4.728937 5.435002 5.218832 47 H 4.008404 4.724709 5.634923 5.958561 5.406877 48 H 2.672290 3.194739 3.928177 4.238163 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475092 0.000000 33 H 3.110172 4.160921 0.000000 34 H 4.435052 5.010028 4.969411 0.000000 35 H 2.826930 7.126641 4.785340 3.487393 0.000000 36 H 7.859430 8.783264 8.577355 5.236179 5.210870 37 H 9.129124 8.378911 9.263299 5.637399 6.806623 38 H 11.024149 9.108387 10.881053 7.021783 8.932120 39 H 9.440367 7.369157 9.486242 5.014719 8.081933 40 H 7.132096 6.466832 7.583369 2.759695 5.632363 41 H 3.363346 5.283820 4.235034 3.181685 4.520639 42 H 3.383818 7.982169 4.839217 6.933179 6.051494 43 H 2.132395 7.998739 4.107302 6.554534 4.561649 44 H 2.797591 5.158135 2.682883 3.643472 2.564163 45 H 4.097910 4.599062 3.786447 2.557927 3.027849 46 H 4.243004 7.410254 6.252611 2.657555 3.060027 47 H 4.430190 8.593121 6.840837 3.887170 2.515057 48 H 3.071194 7.888887 5.748372 3.758141 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282482 4.951334 4.297472 0.000000 40 H 4.744096 4.291925 4.950758 2.470608 0.000000 41 H 8.223423 8.818555 10.104461 7.357843 5.461398 42 H 11.090583 12.234579 13.913039 11.588404 9.506410 43 H 9.720788 11.144229 13.114249 11.544313 9.240874 44 H 6.057820 7.089707 9.035814 8.288264 6.108048 45 H 4.862758 5.513421 7.320688 6.657423 4.598136 46 H 5.800477 6.886168 8.469153 6.398811 4.061266 47 H 5.352191 6.962515 8.868290 7.552985 5.162373 48 H 6.692192 8.111072 9.929703 8.105366 5.719471 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970763 4.510922 0.000000 45 H 4.571637 7.186172 6.067961 1.770419 0.000000 46 H 3.490853 6.388975 6.052355 4.763445 4.409807 47 H 4.893710 6.871958 5.985335 4.911926 4.828104 48 H 3.557465 5.133455 4.547521 4.419065 4.744126 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4707429939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 -0.000016 0.000018 Rot= 1.000000 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3240 381. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 0.000000522 -0.000000035 2 9 0.000000455 0.000000847 0.000000434 3 9 -0.000000094 0.000000525 -0.000000068 4 8 -0.000000046 -0.000000095 0.000000125 5 7 0.000000390 -0.000000060 0.000000356 6 7 0.000000397 0.000000178 0.000000361 7 7 0.000000998 -0.000000018 0.000000735 8 7 -0.000000277 -0.000000012 -0.000000064 9 7 -0.000000730 -0.000001650 -0.000001169 10 6 0.000000795 -0.000001188 0.000000371 11 6 0.000000675 -0.000000421 0.000000651 12 6 0.000000288 -0.000000331 0.000000328 13 6 0.000000037 0.000001004 -0.000000083 14 6 -0.000000126 0.000000289 0.000000331 15 6 -0.000000232 0.000000780 -0.000000055 16 6 -0.000000346 0.000000439 -0.000000111 17 6 -0.000000295 0.000000122 -0.000000121 18 6 0.000000062 -0.000000186 -0.000000355 19 6 0.000000154 -0.000001901 -0.000000247 20 6 -0.000000199 -0.000000542 -0.000000104 21 6 -0.000000187 -0.000000624 -0.000000593 22 6 -0.000000236 -0.000000977 -0.000000530 23 6 -0.000000677 -0.000001013 -0.000000727 24 6 -0.000000531 -0.000000935 -0.000000957 25 6 -0.000000341 -0.000000763 -0.000000457 26 6 0.000000036 0.000000418 0.000000204 27 6 -0.000000038 0.000000446 0.000000032 28 6 -0.000000066 0.000000501 0.000000578 29 6 0.000000145 0.000000982 0.000000093 30 6 0.000000237 0.000001052 0.000000385 31 6 0.000000071 0.000000786 0.000000897 32 1 0.000000743 -0.000000740 0.000000306 33 1 0.000000637 0.000000292 0.000000487 34 1 -0.000000027 -0.000000138 -0.000000126 35 1 -0.000000100 0.000000724 0.000000173 36 1 -0.000000040 -0.000000009 -0.000000057 37 1 -0.000000061 -0.000000541 -0.000000198 38 1 -0.000000155 -0.000001168 -0.000000415 39 1 -0.000000499 -0.000001178 -0.000000748 40 1 -0.000000458 -0.000000525 -0.000000507 41 1 -0.000000180 0.000000250 -0.000000134 42 1 0.000000068 0.000001089 0.000000383 43 1 0.000000261 0.000001285 0.000000580 44 1 0.000000478 0.000000399 0.000000427 45 1 0.000000447 0.000000021 0.000000276 46 1 -0.000000609 0.000000465 -0.000000352 47 1 -0.000000569 0.000000775 -0.000000213 48 1 -0.000000389 0.000000822 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000107 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 163 DE= 6.14D-11 DEPred=-3.31D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00251 0.00299 0.00384 0.00460 0.00528 Eigenvalues --- 0.00865 0.01009 0.01193 0.01559 0.01660 Eigenvalues --- 0.01823 0.01966 0.02074 0.02119 0.02128 Eigenvalues --- 0.02175 0.02192 0.02214 0.02230 0.02234 Eigenvalues --- 0.02238 0.02244 0.02264 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02335 0.02357 0.02459 Eigenvalues --- 0.02521 0.02794 0.03108 0.03313 0.04382 Eigenvalues --- 0.04740 0.05055 0.05193 0.05413 0.05526 Eigenvalues --- 0.05610 0.05975 0.06739 0.06823 0.07262 Eigenvalues --- 0.08123 0.08508 0.08670 0.09571 0.12491 Eigenvalues --- 0.15158 0.15657 0.15762 0.15806 0.15966 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16024 0.16055 0.16209 0.17360 0.17746 Eigenvalues --- 0.18989 0.19459 0.21372 0.22025 0.22229 Eigenvalues --- 0.22680 0.23080 0.23201 0.23256 0.23624 Eigenvalues --- 0.23883 0.24161 0.24414 0.24767 0.24999 Eigenvalues --- 0.25004 0.25235 0.25788 0.26234 0.26856 Eigenvalues --- 0.27834 0.29081 0.29562 0.30285 0.30997 Eigenvalues --- 0.32558 0.33293 0.34196 0.34566 0.34669 Eigenvalues --- 0.34733 0.34923 0.34983 0.35129 0.35493 Eigenvalues --- 0.35537 0.35580 0.35605 0.35609 0.35684 Eigenvalues --- 0.35857 0.36004 0.36072 0.36389 0.36600 Eigenvalues --- 0.38748 0.40547 0.41305 0.42758 0.43325 Eigenvalues --- 0.43396 0.43869 0.45961 0.46115 0.46504 Eigenvalues --- 0.47146 0.47286 0.47545 0.47879 0.48167 Eigenvalues --- 0.48492 0.48717 0.49951 0.51564 0.52321 Eigenvalues --- 0.52609 0.53032 0.54035 0.55629 0.59931 Eigenvalues --- 0.64295 0.67092 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.49057705D-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= 2.51131009D-03 Quartic linear search produced a step of -0.83322. Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 -0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 -0.00000 -0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 0.00000 -3.11422 D5 1.26335 0.00000 0.00001 -0.00000 0.00001 1.26336 D6 -0.84484 0.00000 0.00001 -0.00000 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11737 -0.00000 -0.00001 -0.00000 -0.00001 3.11736 D10 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D28 0.01287 -0.00000 -0.00000 0.00000 0.00000 0.01287 D29 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D30 0.92208 -0.00000 -0.00002 -0.00000 -0.00002 0.92206 D31 3.03774 -0.00000 -0.00002 -0.00000 -0.00002 3.03772 D32 -1.12698 -0.00000 -0.00002 -0.00000 -0.00002 -1.12700 D33 3.04868 -0.00000 -0.00001 -0.00000 -0.00002 3.04866 D34 -1.11885 -0.00000 -0.00001 -0.00000 -0.00002 -1.11886 D35 0.99962 -0.00000 -0.00001 -0.00000 -0.00002 0.99960 D36 -1.14408 0.00000 -0.00001 -0.00000 -0.00002 -1.14410 D37 0.97158 -0.00000 -0.00001 -0.00000 -0.00002 0.97156 D38 3.09005 -0.00000 -0.00001 -0.00000 -0.00002 3.09003 D39 -1.05287 -0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 -0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01100 -0.00000 0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 -0.00000 0.00000 0.00000 0.00001 -3.13653 D50 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 0.00000 0.00000 0.00000 0.00000 -1.05871 D52 -2.10732 -0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 -0.00000 0.00000 0.00000 0.00001 1.05033 D54 1.00276 -0.00000 0.00000 0.00000 0.00001 1.00277 D55 3.09709 -0.00000 0.00000 0.00000 0.00001 3.09710 D56 -1.09513 -0.00000 0.00000 0.00000 0.00001 -1.09512 D57 -1.14128 0.00000 0.00000 0.00000 0.00001 -1.14127 D58 0.95305 0.00000 0.00000 0.00000 0.00001 0.95306 D59 3.04402 0.00000 0.00000 0.00000 0.00001 3.04402 D60 3.07934 -0.00000 0.00000 0.00000 0.00001 3.07935 D61 -1.10951 -0.00000 0.00000 0.00000 0.00001 -1.10951 D62 0.98145 -0.00000 0.00000 0.00000 0.00001 0.98146 D63 2.38556 -0.00000 -0.00002 0.00000 -0.00002 2.38554 D64 -0.78713 -0.00000 -0.00002 0.00000 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0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.630718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926586 6.672193 2 9 0 -1.993577 10.817250 2.821835 3 9 0 2.363525 9.382177 -0.058473 4 8 0 1.085029 8.419793 4.465494 5 7 0 1.126397 11.195080 5.090720 6 7 0 2.138372 10.916527 5.943565 7 7 0 2.709332 12.614113 4.570792 8 7 0 -0.491440 7.381729 6.489785 9 7 0 3.767691 4.254650 11.992279 10 6 0 3.059565 11.790682 5.592831 11 6 0 1.488276 12.206419 4.283105 12 6 0 -0.102288 10.427908 5.114147 13 6 0 -0.055355 9.191509 4.177610 14 6 0 -1.350361 8.337800 4.372576 15 6 0 -1.366099 7.115845 3.443471 16 6 0 -1.476986 7.878974 5.802318 17 6 0 -2.193310 7.229886 8.033596 18 6 0 -0.873915 7.013864 7.765437 19 6 0 2.984737 4.723078 11.280296 20 6 0 0.121513 6.431387 8.682719 21 6 0 -0.114411 6.372616 10.060451 22 6 0 0.817943 5.811155 10.914694 23 6 0 2.013825 5.303030 10.398439 24 6 0 2.264762 5.363732 9.025171 25 6 0 1.323245 5.924363 8.178955 26 6 0 0.067492 9.650294 2.727964 27 6 0 1.176728 9.297963 1.963406 28 6 0 1.279843 9.738287 0.655704 29 6 0 0.315422 10.527908 0.056545 30 6 0 -0.796433 10.886769 0.807893 31 6 0 -0.896783 10.445722 2.113911 32 1 0 4.015566 11.841439 6.094878 33 1 0 0.838769 12.610012 3.519899 34 1 0 0.919197 7.979472 5.321638 35 1 0 -2.207799 8.972048 4.139017 36 1 0 -2.743527 7.004408 8.934283 37 1 0 -1.027640 6.783515 10.475232 38 1 0 0.628486 5.771626 11.980926 39 1 0 3.192437 4.969922 8.626572 40 1 0 1.512517 5.966306 7.113627 41 1 0 1.953109 8.681987 2.395785 42 1 0 0.435082 10.851231 -0.970230 43 1 0 -1.586110 11.502923 0.395114 44 1 0 -0.929097 11.081868 4.838013 45 1 0 -0.242575 10.104485 6.144839 46 1 0 -0.482463 6.499391 3.616571 47 1 0 -2.255735 6.510063 3.627327 48 1 0 -1.374949 7.425215 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479508 3.876188 5.597436 2.845142 0.000000 6 N 5.970045 5.179580 6.199143 3.086730 1.352415 7 N 7.663378 5.329627 5.656420 4.499085 2.188530 8 N 2.551467 5.245291 7.418376 2.767777 4.372233 9 N 9.342498 12.663213 13.171326 9.010970 10.137924 10 C 7.248505 5.844676 6.182443 4.066027 2.084225 11 C 6.630738 4.023481 5.252780 3.812402 1.343877 12 C 4.117063 2.997208 5.824928 2.421363 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994361 5.875190 2.438541 3.848910 15 C 3.698396 3.805333 5.595531 2.958520 5.056296 16 C 1.734963 4.217062 7.166450 2.939984 4.275574 17 C 1.718592 6.330207 9.533031 4.989463 5.950104 18 C 2.540229 6.337080 8.792240 4.087019 5.351441 19 C 8.188027 11.552840 12.274396 7.982239 9.146097 20 C 3.985085 7.619669 9.494325 4.760999 6.050208 21 C 4.700175 8.699632 10.843904 6.077264 7.035197 22 C 6.072747 9.922701 11.642655 6.961933 7.937283 23 C 6.758696 10.191704 11.229815 6.765850 7.979703 24 C 6.291634 9.292776 9.933290 5.614440 7.126037 25 C 4.977399 7.977492 8.994102 4.480370 6.111988 26 C 5.272503 2.370360 3.620481 2.359772 3.015006 27 C 6.427275 3.618835 2.345969 2.653306 3.658098 28 C 7.589746 4.070819 1.345819 4.036196 4.670670 29 C 7.834293 3.614143 2.349607 4.947249 5.142540 30 C 6.921645 2.343918 3.605512 4.796239 4.704779 31 C 5.608281 1.357258 4.059555 3.682649 3.676437 32 H 8.034955 6.918929 6.829417 4.790679 3.126245 33 H 6.814275 3.423956 5.054556 4.302642 2.133598 34 H 4.124321 4.773495 5.744498 0.976916 3.230540 35 H 2.846438 2.277198 6.219657 3.354741 4.118795 36 H 2.454006 7.243080 10.611570 6.052374 6.878301 37 H 4.423931 8.705087 11.367145 6.577062 7.286615 38 H 6.769689 10.780653 12.688324 7.981412 8.782750 39 H 7.115333 9.735551 9.776763 5.801495 7.451399 40 H 4.919008 7.365042 7.989457 3.635239 5.619726 41 H 6.570229 4.507461 2.584973 2.259647 3.776476 42 H 8.865945 4.503254 2.590041 5.990109 6.109932 43 H 7.357140 2.554438 4.505876 5.762696 5.431499 44 H 4.185145 2.295238 6.140512 3.358886 2.074062 45 H 3.535596 3.823140 6.767168 2.724136 2.043196 46 H 4.195028 4.643165 5.469557 2.620237 5.177938 47 H 3.434894 4.389693 6.570519 3.938311 5.960681 48 H 4.593036 3.474054 4.882159 3.364393 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426922 0.000000 9 N 9.144519 11.228500 7.628647 0.000000 10 C 1.317482 1.358406 5.731756 9.911920 0.000000 11 C 2.200812 1.319075 5.662715 11.307419 2.087384 12 C 2.438696 3.602768 3.364971 10.019708 3.476148 13 C 3.302532 4.417273 2.968439 10.002865 4.296658 14 C 4.614010 5.899767 2.476771 10.046216 5.732265 15 C 5.742557 6.936205 3.180527 10.374216 6.786778 16 C 4.724139 6.439213 1.300447 8.885830 5.993800 17 C 6.059952 8.063301 2.302774 7.749628 7.372306 18 C 5.255841 7.376192 1.381629 6.857402 6.558237 19 C 8.219236 10.361551 6.488546 1.157307 9.072149 20 C 5.629135 7.863260 2.467351 5.383864 6.848474 21 C 6.532297 8.778734 3.729627 4.825811 7.706438 22 C 7.247101 9.492243 4.874526 3.504984 8.312751 23 C 7.167479 9.375348 5.086740 2.591423 8.141073 24 C 6.351834 8.520984 4.254074 3.506078 7.329281 25 C 5.530198 7.726114 2.875811 4.827494 6.642028 26 C 4.028892 4.377163 4.428328 11.341604 4.662748 27 C 4.402973 4.488228 5.190650 11.520694 4.788679 28 C 5.485142 5.063766 6.536613 12.836572 5.635153 29 C 6.175045 5.519193 7.206667 13.918825 6.306773 30 C 5.915158 5.425267 6.682980 13.780664 6.211394 31 C 4.909182 4.872603 5.357297 12.556625 5.437324 32 H 2.098146 2.150840 6.352800 9.612499 1.081002 33 H 3.229708 2.145554 6.158297 12.254464 3.146472 34 H 3.240289 5.024764 1.926594 8.153874 4.379503 35 H 5.091816 6.134268 3.316793 10.937735 6.148447 36 H 6.934119 8.957819 3.345121 7.701200 8.231015 37 H 6.902277 9.100729 4.065607 5.629546 8.100297 38 H 8.074620 10.298526 5.830891 3.486539 9.107521 39 H 6.608455 8.666971 4.894244 3.488627 7.466190 40 H 5.124981 7.217460 2.531491 5.640639 6.215267 41 H 4.196932 4.556770 4.942402 10.723186 4.594490 42 H 7.120816 6.243628 8.279354 14.921387 7.130515 43 H 6.708274 6.092771 7.438250 14.686555 6.977203 44 H 3.264804 3.956937 4.075650 10.947796 4.120873 45 H 2.523654 4.182059 2.755779 9.192135 3.748614 46 H 5.638684 6.963327 3.005655 9.656871 6.667033 47 H 6.640034 7.924737 3.473644 10.551823 7.746003 48 H 6.091835 6.952063 4.187239 11.338768 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563288 0.000000 15 C 5.896303 3.918946 2.562302 1.535141 0.000000 16 C 5.461462 2.976650 2.526551 1.506891 2.481697 17 C 7.237827 4.808628 4.825707 3.916773 4.665461 18 C 6.683503 4.390950 4.276059 3.673052 4.351095 19 C 10.353767 8.949649 8.925088 8.920533 9.277443 20 C 7.387533 5.362553 5.286356 4.937424 5.489188 21 C 8.365381 6.396207 6.523608 6.143407 6.775215 22 C 9.237246 7.470447 7.588000 7.340626 7.892492 23 C 9.237440 7.659377 7.622368 7.539139 7.942403 24 C 8.361369 6.822384 6.598005 6.600064 6.885378 25 C 7.393856 5.630907 5.346545 5.240360 5.574675 26 C 3.312230 2.515428 1.525467 2.537261 2.998427 27 C 3.733254 3.583271 2.536151 3.621076 3.663086 28 C 4.392397 4.718430 3.805988 4.763871 4.652941 29 C 4.696466 5.075808 4.348174 5.118547 5.093227 30 C 4.363309 4.385911 3.844229 4.417130 4.635802 31 C 3.673413 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222111 6.635886 7.636984 33 H 1.080384 2.861606 3.594190 4.875565 5.920570 34 H 4.389702 2.661076 1.930696 2.485963 3.081548 35 H 4.913541 2.739267 2.163947 1.091797 2.153539 36 H 8.161037 5.769743 5.885203 4.952577 5.662043 37 H 8.606984 6.548215 6.812035 6.305741 7.047741 38 H 10.069869 8.328724 8.547220 8.269708 8.869804 39 H 8.610270 7.278870 6.939972 7.076447 7.228400 40 H 6.852114 5.148924 4.634691 4.618812 4.803949 41 H 4.024882 3.829151 2.732846 3.865111 3.816751 42 H 5.526598 6.122713 5.430972 6.168526 6.056246 43 H 5.006319 5.062278 4.689683 5.088594 5.346713 44 H 2.723275 1.089737 2.184723 2.814961 4.226707 45 H 3.298489 1.089316 2.176824 2.736655 4.182303 46 H 6.074393 4.221435 2.782928 2.168995 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883466 4.244815 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292238 6.769297 27 C 4.877804 7.244398 6.563978 10.535792 7.381050 28 C 6.127380 8.531598 7.912613 11.871855 8.758440 29 C 6.575978 8.989106 8.555118 12.914871 9.551438 30 C 5.869776 8.217959 7.963216 12.726334 9.094280 31 C 4.530914 6.860412 6.611952 11.482050 7.765375 32 H 6.779001 7.973405 7.071299 8.866918 7.150471 33 H 5.740634 7.649361 7.230128 11.270877 8.083599 34 H 2.445986 4.195748 3.181164 7.097617 3.785463 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581779 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673261 3.401413 40 H 3.783511 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293478 9.781194 6.924268 42 H 7.639222 10.054425 9.630718 13.933068 10.621335 43 H 6.510206 8.773480 8.659130 13.614189 9.865133 44 H 3.389484 5.162146 5.012136 9.861811 6.124746 45 H 2.567876 3.954249 3.546387 8.108515 4.479402 46 H 2.769443 4.792779 4.198929 8.597061 5.102476 47 H 2.685322 4.465114 4.391719 9.445835 5.586992 48 H 3.436883 5.698994 5.407387 10.257704 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073296 9.029015 7.928268 6.721070 27 C 8.705564 9.613122 9.370700 8.156625 7.073591 28 C 10.085680 10.994662 10.729917 9.494987 8.434880 29 C 10.841096 11.849037 11.710624 10.531140 9.390521 30 C 10.317585 11.424337 11.447894 10.363325 9.135155 31 C 8.963805 10.093229 10.176067 9.142620 7.883906 32 H 7.917734 8.355821 8.079505 7.322064 6.826694 33 H 9.088041 10.045291 10.103814 9.211409 8.163297 34 H 5.109470 5.999510 5.842556 4.729567 3.542737 35 H 6.797257 8.065740 8.394294 7.543093 6.170717 36 H 2.929108 4.246169 5.260308 5.270962 4.275003 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061020 8.686974 7.420021 6.437878 42 H 11.917880 12.915121 12.748396 11.548524 10.429307 43 H 11.041046 12.199888 12.307101 11.269285 10.008639 44 H 7.079169 8.231562 8.542488 7.773680 6.544829 45 H 5.410664 6.504529 6.799884 6.087511 4.905388 46 H 6.455627 7.444953 7.325058 6.171704 4.940302 47 H 6.781537 7.939879 8.095309 7.133421 5.819747 48 H 7.837388 8.942273 8.944815 7.837679 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621151 6.441431 7.202632 7.212416 33 H 3.159424 3.675127 4.079823 4.074785 3.605333 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761890 4.036648 4.988411 5.045188 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332941 9.145101 10.510865 11.152280 10.504647 38 H 10.048685 10.634206 12.017459 12.841771 12.370600 39 H 8.152590 8.197121 9.483145 10.611964 10.585457 40 H 5.907107 6.143084 7.482430 8.487854 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971734 4.037021 45 H 3.460847 4.488795 5.708105 6.128456 5.422335 46 H 3.319678 3.649366 4.728943 5.435012 5.218844 47 H 4.008402 4.724703 5.634917 5.958558 5.406878 48 H 2.672287 3.194727 3.928168 4.238162 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010009 4.969369 0.000000 35 H 2.826930 7.126645 4.785359 3.487392 0.000000 36 H 7.859426 8.783190 8.577365 5.236173 5.210872 37 H 9.129106 8.378785 9.263272 5.637378 6.806620 38 H 11.024137 9.108266 10.881026 7.021767 8.932119 39 H 9.440384 7.369176 9.486244 5.014738 8.081937 40 H 7.132115 6.466861 7.583380 2.759727 5.632366 41 H 3.363347 5.283859 4.234946 3.181685 4.520636 42 H 3.383818 7.982239 4.839166 6.933178 6.051491 43 H 2.132395 7.998793 4.107306 6.554534 4.561649 44 H 2.797581 5.158134 2.682908 3.643480 2.564179 45 H 4.097903 4.599052 3.786460 2.557940 3.027844 46 H 4.243014 7.410246 6.252574 2.657544 3.060027 47 H 4.430191 8.593113 6.840824 3.887164 2.515054 48 H 3.071200 7.888893 5.748344 3.758128 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818534 10.104442 7.357857 5.461418 42 H 11.090580 12.234561 13.913023 11.588416 9.506425 43 H 9.720785 11.144214 13.114238 11.544328 9.240890 44 H 6.057827 7.089696 9.035814 8.288311 6.108099 45 H 4.862739 5.513391 7.320678 6.657480 4.598198 46 H 5.800475 6.886158 8.469137 6.398771 4.061223 47 H 5.352205 6.962528 8.868293 7.552950 5.162334 48 H 6.692198 8.111070 9.929693 8.105333 5.719440 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510910 0.000000 45 H 4.571645 7.186171 6.067953 1.770419 0.000000 46 H 3.490853 6.388985 6.052368 4.763454 4.409805 47 H 4.893702 6.871955 5.985337 4.911938 4.828099 48 H 3.557449 5.133455 4.547531 4.419073 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715330505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 0.000011 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000428 0.000000069 2 9 0.000000344 0.000000919 0.000000521 3 9 -0.000000146 0.000000534 0.000000031 4 8 -0.000000108 -0.000000061 -0.000000044 5 7 0.000000594 -0.000000104 0.000000301 6 7 0.000000515 -0.000000482 0.000000279 7 7 0.000000732 -0.000000280 0.000000514 8 7 -0.000000200 0.000000037 -0.000000175 9 7 -0.000000535 -0.000001783 -0.000000973 10 6 0.000000662 -0.000000635 0.000000397 11 6 0.000000644 0.000000030 0.000000684 12 6 0.000000364 0.000000138 0.000000384 13 6 0.000000044 0.000000287 0.000000141 14 6 -0.000000129 0.000000510 0.000000032 15 6 -0.000000421 0.000000691 -0.000000140 16 6 -0.000000072 0.000000280 0.000000003 17 6 -0.000000138 0.000000119 -0.000000041 18 6 -0.000000139 -0.000000166 -0.000000231 19 6 -0.000000305 -0.000001603 -0.000000675 20 6 -0.000000224 -0.000000514 -0.000000293 21 6 -0.000000211 -0.000000722 -0.000000375 22 6 -0.000000311 -0.000000983 -0.000000482 23 6 -0.000000369 -0.000001181 -0.000000677 24 6 -0.000000429 -0.000001003 -0.000000718 25 6 -0.000000372 -0.000000604 -0.000000503 26 6 0.000000133 0.000000525 0.000000218 27 6 -0.000000038 0.000000433 0.000000079 28 6 -0.000000019 0.000000608 0.000000179 29 6 0.000000100 0.000000928 0.000000334 30 6 0.000000202 0.000001020 0.000000466 31 6 0.000000151 0.000000814 0.000000435 32 1 0.000000724 -0.000000846 0.000000362 33 1 0.000000719 0.000000224 0.000000677 34 1 -0.000000097 -0.000000069 -0.000000108 35 1 0.000000043 0.000000781 0.000000231 36 1 -0.000000106 0.000000031 -0.000000075 37 1 -0.000000050 -0.000000585 -0.000000223 38 1 -0.000000178 -0.000001174 -0.000000464 39 1 -0.000000529 -0.000001123 -0.000000771 40 1 -0.000000427 -0.000000525 -0.000000503 41 1 -0.000000150 0.000000203 -0.000000071 42 1 0.000000100 0.000001080 0.000000382 43 1 0.000000308 0.000001257 0.000000615 44 1 0.000000457 0.000000327 0.000000468 45 1 0.000000365 0.000000058 0.000000325 46 1 -0.000000520 0.000000486 -0.000000312 47 1 -0.000000513 0.000000830 -0.000000185 48 1 -0.000000410 0.000000866 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000530 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 0.000000022 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -2.77D-11 DEPred=-3.63D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00251 0.00299 0.00384 0.00460 0.00528 Eigenvalues --- 0.00865 0.01009 0.01193 0.01559 0.01660 Eigenvalues --- 0.01823 0.01966 0.02074 0.02119 0.02128 Eigenvalues --- 0.02175 0.02192 0.02214 0.02230 0.02234 Eigenvalues --- 0.02238 0.02244 0.02264 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02335 0.02357 0.02459 Eigenvalues --- 0.02521 0.02794 0.03108 0.03313 0.04382 Eigenvalues --- 0.04740 0.05055 0.05193 0.05413 0.05526 Eigenvalues --- 0.05610 0.05975 0.06739 0.06823 0.07262 Eigenvalues --- 0.08123 0.08508 0.08670 0.09571 0.12491 Eigenvalues --- 0.15158 0.15657 0.15762 0.15806 0.15966 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16024 0.16055 0.16209 0.17360 0.17746 Eigenvalues --- 0.18989 0.19459 0.21372 0.22025 0.22229 Eigenvalues --- 0.22680 0.23080 0.23201 0.23256 0.23624 Eigenvalues --- 0.23883 0.24161 0.24414 0.24767 0.24999 Eigenvalues --- 0.25004 0.25235 0.25788 0.26234 0.26856 Eigenvalues --- 0.27834 0.29081 0.29562 0.30285 0.30997 Eigenvalues --- 0.32558 0.33293 0.34196 0.34566 0.34669 Eigenvalues --- 0.34733 0.34923 0.34983 0.35129 0.35493 Eigenvalues --- 0.35537 0.35580 0.35605 0.35609 0.35684 Eigenvalues --- 0.35857 0.36004 0.36072 0.36389 0.36600 Eigenvalues --- 0.38748 0.40547 0.41305 0.42758 0.43325 Eigenvalues --- 0.43396 0.43869 0.45961 0.46115 0.46504 Eigenvalues --- 0.47146 0.47286 0.47545 0.47879 0.48167 Eigenvalues --- 0.48492 0.48717 0.49951 0.51564 0.52321 Eigenvalues --- 0.52609 0.53032 0.54035 0.55629 0.59931 Eigenvalues --- 0.64295 0.67092 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.24130811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51131007D-03 Quartic linear search produced a step of -0.24695. Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 -0.00000 0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 0.00000 -0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 -0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 -0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 -0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 -0.00000 0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 0.00000 2.15194 A12 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92342 0.00000 -0.00000 0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 0.00000 1.88825 A39 1.98322 0.00000 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2.09322 A58 2.09476 0.00000 0.00000 -0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.09953 0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A66 2.10576 0.00000 -0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A70 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 -0.00000 0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 0.00000 2.15151 A84 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 -0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 -0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 -0.00000 0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 -0.00000 0.00000 -0.00000 -0.84483 D7 -2.94322 -0.00000 -0.00000 0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 -0.00000 -0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 -0.00000 -0.00000 -0.00000 -0.00000 0.03498 D14 -1.56403 0.00000 0.00001 0.00000 0.00001 -1.56402 D15 2.57670 0.00000 0.00001 0.00000 0.00001 2.57671 D16 0.53667 0.00000 0.00001 0.00000 0.00001 0.53668 D17 1.54648 0.00000 0.00001 0.00000 0.00001 1.54649 D18 -0.59598 0.00000 0.00001 0.00000 0.00002 -0.59596 D19 -2.63601 0.00000 0.00001 0.00000 0.00002 -2.63599 D20 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01287 -0.00000 -0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92206 0.00000 0.00001 0.00000 0.00001 0.92207 D31 3.03772 0.00000 0.00001 0.00000 0.00001 3.03773 D32 -1.12700 0.00000 0.00001 0.00000 0.00001 -1.12699 D33 3.04866 0.00000 0.00000 0.00000 0.00001 3.04867 D34 -1.11886 0.00000 0.00000 0.00000 0.00001 -1.11886 D35 0.99960 0.00000 0.00000 0.00000 0.00001 0.99961 D36 -1.14410 0.00000 0.00000 0.00000 0.00001 -1.14409 D37 0.97156 0.00000 0.00000 0.00000 0.00001 0.97157 D38 3.09003 0.00000 0.00000 0.00000 0.00001 3.09004 D39 -1.05287 -0.00000 -0.00000 -0.00000 -0.00000 -1.05287 D40 1.07699 0.00000 -0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D42 3.12002 -0.00000 -0.00000 -0.00000 -0.00000 3.12002 D43 -1.03331 0.00000 -0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 -0.00000 -0.00000 -0.00000 -0.00000 1.03204 D45 1.00999 0.00000 -0.00000 -0.00000 -0.00000 1.00999 D46 3.13985 0.00000 -0.00000 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0.00000 -0.00000 0.00166 D83 0.00738 0.00000 -0.00000 0.00000 0.00000 0.00738 D84 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D85 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 -0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 0.00000 -0.00000 0.00000 -0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13188 -0.00000 -0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D94 0.00279 -0.00000 -0.00000 0.00000 0.00000 0.00279 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 -0.00000 0.00000 -3.13422 D99 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 0.00000 -0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.128814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926588 6.672194 2 9 0 -1.993573 10.817249 2.821836 3 9 0 2.363531 9.382176 -0.058469 4 8 0 1.085030 8.419788 4.465495 5 7 0 1.126398 11.195083 5.090714 6 7 0 2.138384 10.916527 5.943544 7 7 0 2.709317 12.614133 4.570783 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767687 4.254641 11.992279 10 6 0 3.059567 11.790693 5.592809 11 6 0 1.488259 12.206434 4.283106 12 6 0 -0.102284 10.427906 5.114149 13 6 0 -0.055352 9.191507 4.177612 14 6 0 -1.350360 8.337801 4.372577 15 6 0 -1.366102 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193310 7.229887 8.033598 18 6 0 -0.873915 7.013864 7.765439 19 6 0 2.984734 4.723071 11.280297 20 6 0 0.121512 6.431386 8.682721 21 6 0 -0.114413 6.372612 10.060452 22 6 0 0.817941 5.811150 10.914695 23 6 0 2.013823 5.303025 10.398440 24 6 0 2.264760 5.363729 9.025173 25 6 0 1.323244 5.924362 8.178957 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176732 9.297961 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315428 10.527906 0.056547 30 6 0 -0.796427 10.886767 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015574 11.841450 6.094845 33 1 0 0.838741 12.610031 3.519912 34 1 0 0.919198 7.979468 5.321640 35 1 0 -2.207797 8.972051 4.139020 36 1 0 -2.743528 7.004410 8.934285 37 1 0 -1.027643 6.783510 10.475234 38 1 0 0.628482 5.771619 11.980927 39 1 0 3.192436 4.969920 8.626573 40 1 0 1.512517 5.966306 7.113629 41 1 0 1.953113 8.681985 2.395788 42 1 0 0.435089 10.851229 -0.970228 43 1 0 -1.586104 11.502922 0.395115 44 1 0 -0.929097 11.081863 4.838018 45 1 0 -0.242565 10.104482 6.144841 46 1 0 -0.482466 6.499392 3.616569 47 1 0 -2.255738 6.510065 3.627330 48 1 0 -1.374954 7.425217 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479511 3.876182 5.597430 2.845149 0.000000 6 N 5.970058 5.179574 6.199120 3.086728 1.352415 7 N 7.663380 5.329613 5.656420 4.499103 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372239 9 N 9.342498 12.663213 13.171325 9.010970 10.137936 10 C 7.248515 5.844665 6.182423 4.066034 2.084225 11 C 6.630736 4.023469 5.252791 3.812420 1.343877 12 C 4.117063 2.997209 5.824926 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848911 15 C 3.698395 3.805330 5.595535 2.958521 5.056297 16 C 1.734964 4.217062 7.166451 2.939983 4.275578 17 C 1.718592 6.330207 9.533032 4.989462 5.950109 18 C 2.540229 6.337080 8.792240 4.087018 5.351448 19 C 8.188028 11.552840 12.274395 7.982238 9.146108 20 C 3.985085 7.619669 9.494325 4.760998 6.050216 21 C 4.700175 8.699633 10.843904 6.077264 7.035207 22 C 6.072747 9.922702 11.642654 6.961933 7.937294 23 C 6.758696 10.191704 11.229814 6.765849 7.979714 24 C 6.291634 9.292775 9.933288 5.614439 7.126045 25 C 4.977399 7.977491 8.994101 4.480368 6.111995 26 C 5.272503 2.370360 3.620481 2.359771 3.015001 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142532 30 C 6.921646 2.343918 3.605512 4.796239 4.704770 31 C 5.608281 1.357258 4.059555 3.682649 3.676430 32 H 8.034969 6.918918 6.829389 4.790683 3.126245 33 H 6.814265 3.423942 5.054587 4.302664 2.133598 34 H 4.124321 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243080 10.611571 6.052374 6.878306 37 H 4.423931 8.705089 11.367146 6.577062 7.286626 38 H 6.769689 10.780654 12.688324 7.981413 8.782762 39 H 7.115333 9.735549 9.776760 5.801493 7.451407 40 H 4.919008 7.365039 7.989454 3.635235 5.619731 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109923 43 H 7.357140 2.554438 4.505876 5.762696 5.431491 44 H 4.185138 2.295239 6.140515 3.358886 2.074062 45 H 3.535601 3.823144 6.767165 2.724134 2.043197 46 H 4.195030 4.643161 5.469556 2.620237 5.177940 47 H 3.434892 4.389692 6.570524 3.938311 5.960682 48 H 4.593034 3.474049 4.882165 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144537 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911949 0.000000 11 C 2.200812 1.319075 5.662723 11.307438 2.087384 12 C 2.438696 3.602768 3.364970 10.019708 3.476148 13 C 3.302528 4.417279 2.968438 10.002865 4.296658 14 C 4.614012 5.899770 2.476771 10.046216 5.732267 15 C 5.742557 6.936212 3.180529 10.374218 6.786780 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059968 8.063308 2.302774 7.749628 7.372321 18 C 5.255856 7.376205 1.381629 6.857402 6.558254 19 C 8.219255 10.361578 6.488547 1.157307 9.072178 20 C 5.629152 7.863277 2.467351 5.383864 6.848496 21 C 6.532319 8.778753 3.729627 4.825811 7.706464 22 C 7.247123 9.492266 4.874526 3.504984 8.312779 23 C 7.167498 9.375372 5.086740 2.591423 8.141100 24 C 6.351848 8.521008 4.254074 3.506078 7.329304 25 C 5.530211 7.726134 2.875811 4.827494 6.642049 26 C 4.028880 4.377162 4.428328 11.341603 4.662739 27 C 4.402955 4.488231 5.190650 11.520693 4.788666 28 C 5.485121 5.063763 6.536613 12.836571 5.635135 29 C 6.175025 5.519182 7.206667 13.918824 6.306752 30 C 5.915142 5.425253 6.682980 13.780664 6.211375 31 C 4.909170 4.872592 5.357296 12.556625 5.437311 32 H 2.098146 2.150840 6.352816 9.612536 1.081002 33 H 3.229708 2.145554 6.158302 12.254479 3.146472 34 H 3.240292 5.024782 1.926593 8.153874 4.379514 35 H 5.091815 6.134264 3.316792 10.937735 6.148445 36 H 6.934136 8.957826 3.345121 7.701200 8.231031 37 H 6.902301 9.100746 4.065607 5.629547 8.100323 38 H 8.074644 10.298549 5.830891 3.486539 9.107551 39 H 6.608465 8.666997 4.894243 3.488627 7.466212 40 H 5.124988 7.217479 2.531491 5.640639 6.215282 41 H 4.196913 4.556779 4.942402 10.723185 4.594480 42 H 7.120795 6.243616 8.279354 14.921386 7.130493 43 H 6.708259 6.092753 7.438249 14.686554 6.977184 44 H 3.264806 3.956933 4.075644 10.947793 4.120872 45 H 2.523659 4.182059 2.755778 9.192132 3.748616 46 H 5.638684 6.963337 3.005659 9.656875 6.667038 47 H 6.640035 7.924741 3.473644 10.551823 7.746006 48 H 6.091832 6.952067 4.187241 11.338772 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237828 4.808627 4.825706 3.916773 4.665462 18 C 6.683509 4.390950 4.276058 3.673053 4.351097 19 C 10.353784 8.949649 8.925087 8.920533 9.277445 20 C 7.387543 5.362552 5.286355 4.937425 5.489190 21 C 8.365391 6.396208 6.523609 6.143408 6.775216 22 C 9.237259 7.470448 7.588000 7.340626 7.892493 23 C 9.237456 7.659377 7.622367 7.539139 7.942405 24 C 8.361385 6.822382 6.598004 6.600064 6.885380 25 C 7.393870 5.630904 5.346543 5.240359 5.574678 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733265 3.583270 2.536151 3.621077 3.663089 28 C 4.392405 4.718429 3.805988 4.763872 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635800 31 C 3.673408 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222109 6.635889 7.636986 33 H 1.080384 2.861606 3.594201 4.875567 5.920578 34 H 4.389718 2.661076 1.930696 2.485964 3.081551 35 H 4.913535 2.739266 2.163947 1.091797 2.153539 36 H 8.161038 5.769743 5.885203 4.952577 5.662044 37 H 8.606992 6.548217 6.812036 6.305742 7.047743 38 H 10.069881 8.328726 8.547221 8.269709 8.869805 39 H 8.610288 7.278868 6.939970 7.076446 7.228403 40 H 6.852127 5.148920 4.634688 4.618811 4.803951 41 H 4.024898 3.829149 2.732846 3.865113 3.816756 42 H 5.526597 6.122712 5.430972 6.168526 6.056246 43 H 5.006308 5.062279 4.689683 5.088593 5.346711 44 H 2.723270 1.089737 2.184722 2.814955 4.226703 45 H 3.298486 1.089316 2.176824 2.736657 4.182305 46 H 6.074403 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292238 6.769297 27 C 4.877805 7.244399 6.563978 10.535792 7.381050 28 C 6.127381 8.531598 7.912614 11.871854 8.758440 29 C 6.575978 8.989106 8.555118 12.914871 9.551437 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530913 6.860412 6.611952 11.482050 7.765374 32 H 6.779012 7.973426 7.071321 8.866954 7.150498 33 H 5.740634 7.649355 7.230129 11.270892 8.083604 34 H 2.445985 4.195747 3.181163 7.097617 3.785462 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401412 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781194 6.924267 42 H 7.639223 10.054425 9.630718 13.933068 10.621335 43 H 6.510205 8.773480 8.659130 13.614189 9.865133 44 H 3.389477 5.162139 5.012130 9.861808 6.124741 45 H 2.567879 3.954251 3.546387 8.108511 4.479400 46 H 2.769444 4.792782 4.198933 8.597065 5.102481 47 H 2.685321 4.465113 4.391718 9.445835 5.586992 48 H 3.436883 5.698994 5.407388 10.257707 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029014 7.928266 6.721068 27 C 8.705564 9.613122 9.370699 8.156623 7.073590 28 C 10.085681 10.994661 10.729916 9.494985 8.434878 29 C 10.841096 11.849037 11.710623 10.531138 9.390519 30 C 10.317586 11.424338 11.447893 10.363324 9.135153 31 C 8.963806 10.093229 10.176066 9.142619 7.883904 32 H 7.917766 8.355856 8.079539 7.322093 6.826719 33 H 9.088045 10.045299 10.103826 9.211423 8.163308 34 H 5.109470 5.999510 5.842556 4.729565 3.542735 35 H 6.797257 8.065740 8.394294 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061020 8.686973 7.420019 6.437877 42 H 11.917880 12.915121 12.748395 11.548523 10.429305 43 H 11.041047 12.199888 12.307101 11.269283 10.008638 44 H 7.079164 8.231558 8.542484 7.773676 6.544823 45 H 5.410665 6.504528 6.799881 6.087506 4.905383 46 H 6.455631 7.444957 7.325062 6.171708 4.940307 47 H 6.781536 7.939878 8.095309 7.133421 5.819748 48 H 7.837390 8.942275 8.944818 7.837683 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621132 6.441406 7.202606 7.212394 33 H 3.159439 3.675153 4.079849 4.074801 3.605338 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308963 8.319972 9.601900 10.029280 9.214234 37 H 8.332942 9.145102 10.510867 11.152281 10.504648 38 H 10.048686 10.634206 12.017459 12.841772 12.370601 39 H 8.152588 8.197119 9.483143 10.611962 10.585454 40 H 5.907104 6.143081 7.482427 8.487852 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728942 5.435009 5.218839 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194733 3.928173 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010020 4.969387 0.000000 35 H 2.826929 7.126644 4.785351 3.487393 0.000000 36 H 7.859426 8.783213 8.577357 5.236172 5.210872 37 H 9.129108 8.378818 9.263273 5.637378 6.806620 38 H 11.024138 9.108304 10.881032 7.021767 8.932119 39 H 9.440382 7.369202 9.486262 5.014736 8.081937 40 H 7.132112 6.466880 7.583393 2.759724 5.632365 41 H 3.363346 5.283843 4.234977 3.181685 4.520638 42 H 3.383818 7.982210 4.839182 6.933179 6.051493 43 H 2.132396 7.998771 4.107302 6.554534 4.561648 44 H 2.797584 5.158135 2.682900 3.643478 2.564172 45 H 4.097906 4.599055 3.786456 2.557936 3.027847 46 H 4.243010 7.410250 6.252587 2.657547 3.060027 47 H 4.430190 8.593117 6.840828 3.887165 2.515055 48 H 3.071198 7.888891 5.748353 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818535 10.104443 7.357855 5.461416 42 H 11.090581 12.234562 13.913024 11.588414 9.506422 43 H 9.720785 11.144215 13.114239 11.544326 9.240888 44 H 6.057819 7.089692 9.035811 8.288306 6.108093 45 H 4.862741 5.513393 7.320678 6.657474 4.598191 46 H 5.800478 6.886162 8.469141 6.398775 4.061228 47 H 5.352204 6.962526 8.868292 7.552951 5.162335 48 H 6.692198 8.111071 9.929695 8.105337 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388982 6.052363 4.763450 4.409807 47 H 4.893706 6.871957 5.985336 4.911932 4.828102 48 H 3.557457 5.133456 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712923807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000452 0.000000060 2 9 0.000000316 0.000000914 0.000000505 3 9 -0.000000138 0.000000527 0.000000010 4 8 -0.000000080 -0.000000005 -0.000000043 5 7 0.000000548 -0.000000119 0.000000420 6 7 0.000000425 -0.000000271 0.000000348 7 7 0.000000854 -0.000000336 0.000000501 8 7 -0.000000157 -0.000000026 -0.000000116 9 7 -0.000000561 -0.000001752 -0.000000992 10 6 0.000000655 -0.000000661 0.000000480 11 6 0.000000643 -0.000000140 0.000000525 12 6 0.000000388 0.000000128 0.000000383 13 6 0.000000069 0.000000370 0.000000120 14 6 -0.000000092 0.000000529 0.000000108 15 6 -0.000000403 0.000000696 -0.000000136 16 6 -0.000000214 0.000000350 -0.000000044 17 6 -0.000000121 0.000000077 -0.000000091 18 6 -0.000000152 -0.000000165 -0.000000156 19 6 -0.000000212 -0.000001672 -0.000000601 20 6 -0.000000239 -0.000000505 -0.000000321 21 6 -0.000000173 -0.000000676 -0.000000408 22 6 -0.000000307 -0.000000988 -0.000000459 23 6 -0.000000470 -0.000001120 -0.000000703 24 6 -0.000000438 -0.000000980 -0.000000785 25 6 -0.000000388 -0.000000673 -0.000000491 26 6 0.000000081 0.000000511 0.000000191 27 6 -0.000000075 0.000000432 0.000000098 28 6 -0.000000024 0.000000608 0.000000203 29 6 0.000000091 0.000000936 0.000000305 30 6 0.000000201 0.000001028 0.000000468 31 6 0.000000216 0.000000802 0.000000456 32 1 0.000000712 -0.000000828 0.000000358 33 1 0.000000730 0.000000219 0.000000603 34 1 -0.000000108 -0.000000079 -0.000000130 35 1 0.000000011 0.000000736 0.000000221 36 1 -0.000000094 0.000000028 -0.000000083 37 1 -0.000000056 -0.000000576 -0.000000209 38 1 -0.000000163 -0.000001172 -0.000000463 39 1 -0.000000514 -0.000001136 -0.000000758 40 1 -0.000000422 -0.000000531 -0.000000497 41 1 -0.000000147 0.000000200 -0.000000073 42 1 0.000000097 0.000001074 0.000000390 43 1 0.000000306 0.000001255 0.000000614 44 1 0.000000485 0.000000358 0.000000492 45 1 0.000000360 0.000000013 0.000000291 46 1 -0.000000518 0.000000478 -0.000000301 47 1 -0.000000514 0.000000831 -0.000000197 48 1 -0.000000399 0.000000859 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000055 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.18D-11 DEPred=-6.13D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00299 0.00384 0.00460 0.00528 Eigenvalues --- 0.00865 0.01009 0.01193 0.01559 0.01660 Eigenvalues --- 0.01823 0.01966 0.02074 0.02119 0.02128 Eigenvalues --- 0.02175 0.02192 0.02214 0.02230 0.02234 Eigenvalues --- 0.02238 0.02244 0.02264 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02335 0.02357 0.02459 Eigenvalues --- 0.02521 0.02794 0.03108 0.03313 0.04382 Eigenvalues --- 0.04740 0.05055 0.05193 0.05413 0.05526 Eigenvalues --- 0.05610 0.05975 0.06739 0.06823 0.07262 Eigenvalues --- 0.08123 0.08508 0.08670 0.09571 0.12491 Eigenvalues --- 0.15158 0.15657 0.15762 0.15806 0.15966 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16024 0.16055 0.16209 0.17360 0.17746 Eigenvalues --- 0.18989 0.19459 0.21372 0.22025 0.22229 Eigenvalues --- 0.22680 0.23080 0.23201 0.23256 0.23624 Eigenvalues --- 0.23883 0.24161 0.24414 0.24767 0.24999 Eigenvalues --- 0.25004 0.25235 0.25788 0.26234 0.26856 Eigenvalues --- 0.27834 0.29081 0.29562 0.30285 0.30997 Eigenvalues --- 0.32558 0.33293 0.34196 0.34566 0.34669 Eigenvalues --- 0.34733 0.34923 0.34983 0.35129 0.35493 Eigenvalues --- 0.35537 0.35580 0.35605 0.35609 0.35684 Eigenvalues --- 0.35857 0.36004 0.36072 0.36389 0.36600 Eigenvalues --- 0.38748 0.40547 0.41305 0.42758 0.43325 Eigenvalues --- 0.43396 0.43869 0.45961 0.46115 0.46504 Eigenvalues --- 0.47146 0.47286 0.47545 0.47879 0.48167 Eigenvalues --- 0.48492 0.48717 0.49951 0.51564 0.52321 Eigenvalues --- 0.52609 0.53032 0.54035 0.55629 0.59931 Eigenvalues --- 0.64295 0.67092 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.03135444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51131009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 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A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.119313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977374 7.926578 6.672193 2 9 0 -1.993582 10.817249 2.821828 3 9 0 2.363529 9.382174 -0.058466 4 8 0 1.085023 8.419799 4.465499 5 7 0 1.126395 11.195079 5.090725 6 7 0 2.138350 10.916535 5.943595 7 7 0 2.709352 12.614088 4.570797 8 7 0 -0.491443 7.381735 6.489786 9 7 0 3.767705 4.254659 11.992268 10 6 0 3.059559 11.790674 5.592860 11 6 0 1.488297 12.206399 4.283096 12 6 0 -0.102296 10.427916 5.114144 13 6 0 -0.055361 9.191514 4.177612 14 6 0 -1.350367 8.337805 4.372577 15 6 0 -1.366107 7.115851 3.443471 16 6 0 -1.476990 7.878976 5.802319 17 6 0 -2.193312 7.229879 8.033595 18 6 0 -0.873916 7.013864 7.765435 19 6 0 2.984748 4.723085 11.280288 20 6 0 0.121515 6.431389 8.682716 21 6 0 -0.114406 6.372616 10.060448 22 6 0 0.817951 5.811158 10.914689 23 6 0 2.013833 5.303035 10.398432 24 6 0 2.264766 5.363738 9.025164 25 6 0 1.323246 5.924368 8.178950 26 6 0 0.067489 9.650294 2.727964 27 6 0 1.176727 9.297963 1.963409 28 6 0 1.279845 9.738285 0.655707 29 6 0 0.315425 10.527904 0.056544 30 6 0 -0.796432 10.886765 0.807889 31 6 0 -0.896785 10.445720 2.113907 32 1 0 4.015550 11.841434 6.094924 33 1 0 0.838809 12.609981 3.519869 34 1 0 0.919190 7.979479 5.321644 35 1 0 -2.207805 8.972054 4.139020 36 1 0 -2.743529 7.004395 8.934281 37 1 0 -1.027636 6.783514 10.475232 38 1 0 0.628496 5.771628 11.980922 39 1 0 3.192442 4.969930 8.626562 40 1 0 1.512517 5.966311 7.113622 41 1 0 1.953108 8.681988 2.395791 42 1 0 0.435087 10.851224 -0.970231 43 1 0 -1.586109 11.502918 0.395106 44 1 0 -0.929099 11.081879 4.838000 45 1 0 -0.242593 10.104497 6.144836 46 1 0 -0.482470 6.499398 3.616567 47 1 0 -2.255742 6.510067 3.627330 48 1 0 -1.374961 7.425222 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914177 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479512 3.876197 5.597437 2.845136 0.000000 6 N 5.970036 5.179590 6.199170 3.086738 1.352415 7 N 7.663384 5.329645 5.656407 4.499066 2.188530 8 N 2.551466 5.245292 7.418371 2.767771 4.372227 9 N 9.342498 12.663214 13.171307 9.010961 10.137911 10 C 7.248500 5.844690 6.182460 4.066022 2.084225 11 C 6.630751 4.023496 5.252755 3.812380 1.343877 12 C 4.117072 2.997208 5.824926 2.421363 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498919 14 C 2.846839 2.994360 5.875192 2.438541 3.848909 15 C 3.698392 3.805327 5.595532 2.958524 5.056295 16 C 1.734963 4.217065 7.166449 2.939981 4.275573 17 C 1.718592 6.330216 9.533028 4.989459 5.950105 18 C 2.540229 6.337085 8.792234 4.087013 5.351437 19 C 8.188028 11.552841 12.274379 7.982230 9.146085 20 C 3.985085 7.619672 9.494316 4.760992 6.050201 21 C 4.700176 8.699637 10.843894 6.077257 7.035189 22 C 6.072748 9.922705 11.642642 6.961924 7.937273 23 C 6.758697 10.191705 11.229799 6.765841 7.979692 24 C 6.291634 9.292776 9.933273 5.614432 7.126025 25 C 4.977399 7.977492 8.994089 4.480362 6.111979 26 C 5.272506 2.370360 3.620481 2.359771 3.015009 27 C 6.427277 3.618835 2.345969 2.653306 3.658099 28 C 7.589749 4.070819 1.345819 4.036195 4.670672 29 C 7.834298 3.614143 2.349607 4.947249 5.142546 30 C 6.921653 2.343918 3.605512 4.796239 4.704786 31 C 5.608288 1.357257 4.059555 3.682649 3.676444 32 H 8.034944 6.918944 6.829447 4.790678 3.126245 33 H 6.814298 3.423973 5.054502 4.302611 2.133598 34 H 4.124317 4.773495 5.744498 0.976917 3.230533 35 H 2.846439 2.277198 6.219661 3.354742 4.118795 36 H 2.454006 7.243090 10.611568 6.052370 6.878304 37 H 4.423932 8.705094 11.367138 6.577054 7.286609 38 H 6.769690 10.780658 12.688312 7.981404 8.782741 39 H 7.115332 9.735549 9.776744 5.801487 7.451388 40 H 4.919006 7.365040 7.989443 3.635232 5.619717 41 H 6.570228 4.507461 2.584973 2.259647 3.776473 42 H 8.865951 4.503254 2.590041 5.990109 6.109937 43 H 7.357149 2.554438 4.505876 5.762696 5.431508 44 H 4.185166 2.295235 6.140503 3.358886 2.074063 45 H 3.535599 3.823135 6.767170 2.724142 2.043195 46 H 4.195025 4.643157 5.469550 2.620240 5.177935 47 H 3.434887 4.389689 6.570521 3.938313 5.960680 48 H 4.593032 3.474043 4.882164 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439476 6.426906 0.000000 9 N 9.144497 11.228463 7.628647 0.000000 10 C 1.317482 1.358406 5.731739 9.911883 0.000000 11 C 2.200812 1.319075 5.662705 11.307396 2.087384 12 C 2.438695 3.602768 3.364973 10.019710 3.476147 13 C 3.302539 4.417267 2.968437 10.002861 4.296660 14 C 4.614010 5.899763 2.476771 10.046215 5.732263 15 C 5.742564 6.936198 3.180529 10.374217 6.786778 16 C 4.724131 6.439207 1.300447 8.885830 5.993791 17 C 6.059937 8.063299 2.302774 7.749629 7.372292 18 C 5.255824 7.376180 1.381629 6.857402 6.558218 19 C 8.219215 10.361517 6.488546 1.157307 9.072114 20 C 5.629116 7.863240 2.467350 5.383864 6.848449 21 C 6.532273 8.778715 3.729626 4.825812 7.706410 22 C 7.247076 9.492219 4.874525 3.504984 8.312718 23 C 7.167458 9.375317 5.086739 2.591423 8.141040 24 C 6.351818 8.520951 4.254074 3.506079 7.329250 25 C 5.530184 7.726086 2.875811 4.827494 6.642002 26 C 4.028909 4.377162 4.428325 11.341596 4.662760 27 C 4.402995 4.488218 5.190645 11.520681 4.788692 28 C 5.485167 5.063760 6.536609 12.836557 5.635171 29 C 6.175067 5.519197 7.206664 13.918813 6.306794 30 C 5.915176 5.425279 6.682979 13.780657 6.211414 31 C 4.909198 4.872613 5.357296 12.556620 5.437340 32 H 2.098147 2.150840 6.352780 9.612452 1.081002 33 H 3.229708 2.145554 6.158290 12.254444 3.146472 34 H 3.240288 5.024743 1.926587 8.153867 4.379491 35 H 5.091813 6.134271 3.316792 10.937734 6.148446 36 H 6.934103 8.957820 3.345121 7.701201 8.231001 37 H 6.902251 9.100715 4.065606 5.629547 8.100270 38 H 8.074593 10.298503 5.830890 3.486540 9.107487 39 H 6.608444 8.666934 4.894244 3.488627 7.466161 40 H 5.124973 7.217431 2.531492 5.640640 6.215244 41 H 4.196954 4.556749 4.942396 10.723170 4.594498 42 H 7.120840 6.243634 8.279351 14.921374 7.130538 43 H 6.708291 6.092789 7.438250 14.686549 6.977225 44 H 3.264801 3.956942 4.075660 10.947805 4.120873 45 H 2.523647 4.182060 2.755785 9.192147 3.748610 46 H 5.638692 6.963312 3.005659 9.656873 6.667031 47 H 6.640036 7.924731 3.473645 10.551823 7.746001 48 H 6.091848 6.952059 4.187241 11.338770 6.995380 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388737 1.551769 0.000000 14 C 4.799171 2.544831 1.563289 0.000000 15 C 5.896293 3.918947 2.562303 1.535141 0.000000 16 C 5.461461 2.976653 2.526551 1.506891 2.481696 17 C 7.237834 4.808637 4.825708 3.916773 4.665459 18 C 6.683499 4.390956 4.276058 3.673052 4.351095 19 C 10.353745 8.949652 8.925084 8.920532 9.277444 20 C 7.387522 5.362558 5.286354 4.937424 5.489189 21 C 8.365374 6.396212 6.523606 6.143407 6.775215 22 C 9.237234 7.470451 7.587997 7.340625 7.892492 23 C 9.237421 7.659380 7.622364 7.539138 7.942404 24 C 8.361347 6.822386 6.598001 6.600062 6.885378 25 C 7.393837 5.630910 5.346541 5.240359 5.574676 26 C 3.312220 2.515427 1.525467 2.537261 2.998425 27 C 3.733232 3.583270 2.536151 3.621076 3.663086 28 C 4.392378 4.718428 3.805988 4.763872 4.652940 29 C 4.696458 5.075806 4.348174 5.118548 5.093224 30 C 4.363312 4.385910 3.844229 4.417131 4.635797 31 C 3.673416 3.103700 2.557324 3.122600 3.616080 32 H 3.130963 4.462804 5.222115 6.635884 7.636987 33 H 1.080384 2.861608 3.594174 4.875561 5.920554 34 H 4.389682 2.661077 1.930696 2.485963 3.081553 35 H 4.913544 2.739265 2.163948 1.091797 2.153540 36 H 8.161048 5.769753 5.885205 4.952577 5.662040 37 H 8.606982 6.548220 6.812034 6.305741 7.047742 38 H 10.069859 8.328728 8.547218 8.269708 8.869805 39 H 8.610243 7.278873 6.939968 7.076445 7.228401 40 H 6.852092 5.148927 4.634688 4.618811 4.803949 41 H 4.024853 3.829150 2.732846 3.865112 3.816754 42 H 5.526590 6.122711 5.430972 6.168527 6.056243 43 H 5.006328 5.062277 4.689683 5.088594 5.346708 44 H 2.723282 1.089737 2.184722 2.814965 4.226708 45 H 3.298492 1.089316 2.176825 2.736652 4.182304 46 H 6.074376 4.221436 2.782927 2.168995 1.091234 47 H 6.848069 4.711421 3.512071 2.171571 1.091891 48 H 5.883458 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869708 6.254546 5.763083 10.292231 6.769294 27 C 4.877803 7.244397 6.563974 10.535780 7.381043 28 C 6.127380 8.531597 7.912609 11.871842 8.758433 29 C 6.575979 8.989108 8.555116 12.914861 9.551433 30 C 5.869777 8.217963 7.963217 12.726327 9.094279 31 C 4.530915 6.860417 6.611954 11.482046 7.765374 32 H 6.778989 7.973385 7.071274 8.866873 7.150438 33 H 5.740637 7.649378 7.230131 11.270860 8.083595 34 H 2.445982 4.195742 3.181157 7.097610 3.785456 35 H 2.120253 4.266508 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900493 7.147464 6.293471 9.781179 6.924258 42 H 7.639223 10.054427 9.630716 13.933057 10.621330 43 H 6.510208 8.773486 8.659133 13.614185 9.865133 44 H 3.389496 5.162167 5.012152 9.861822 6.124760 45 H 2.567879 3.954257 3.546396 8.108526 4.479412 46 H 2.769443 4.792778 4.198930 8.597063 5.102478 47 H 2.685320 4.465109 4.391717 9.445835 5.586991 48 H 3.436883 5.698992 5.407387 10.257706 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073292 9.029008 7.928260 6.721063 27 C 8.705557 9.613113 9.370688 8.156612 7.073581 28 C 10.085674 10.994652 10.729905 9.494974 8.434869 29 C 10.841092 11.849031 11.710615 10.531129 9.390512 30 C 10.317585 11.424335 11.447888 10.363318 9.135150 31 C 8.963805 10.093228 10.176063 9.142615 7.883902 32 H 7.917694 8.355777 8.079462 7.322028 6.826663 33 H 9.088043 10.045288 10.103800 9.211388 8.163280 34 H 5.109462 5.999502 5.842549 4.729560 3.542731 35 H 6.797257 8.065739 8.394293 7.543092 6.170717 36 H 2.929109 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061008 8.686960 7.420006 6.437866 42 H 11.917876 12.915114 12.748386 11.548513 10.429298 43 H 11.041048 12.199888 12.307098 11.269279 10.008635 44 H 7.079184 8.231575 8.542499 7.773689 6.544839 45 H 5.410674 6.504538 6.799895 6.087523 4.905401 46 H 6.455629 7.444955 7.325060 6.171705 4.940304 47 H 6.781536 7.939878 8.095309 7.133420 5.819746 48 H 7.837389 8.942274 8.944816 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632468 5.621172 6.441459 7.202661 7.212442 33 H 3.159398 3.675081 4.079776 4.074751 3.605319 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761893 4.036652 4.988415 5.045193 4.093230 36 H 7.308965 8.319970 9.601899 10.029283 9.214241 37 H 8.332939 9.145096 10.510861 11.152279 10.504649 38 H 10.048682 10.634197 12.017450 12.841766 12.370599 39 H 8.152582 8.197108 9.483130 10.611951 10.585448 40 H 5.907100 6.143073 7.482418 8.487844 8.324925 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737676 3.984988 4.916935 4.971725 4.037012 45 H 3.460847 4.488797 5.708105 6.128455 5.422332 46 H 3.319672 3.649360 4.728936 5.435003 5.218835 47 H 4.008402 4.724704 5.634918 5.958558 5.406876 48 H 2.672286 3.194732 3.928171 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475149 0.000000 33 H 3.110152 4.160921 0.000000 34 H 4.435052 5.010000 4.969346 0.000000 35 H 2.826933 7.126644 4.785365 3.487392 0.000000 36 H 7.859432 8.783168 8.577388 5.236167 5.210874 37 H 9.129109 8.378745 9.263283 5.637369 6.806620 38 H 11.024137 9.108219 10.881026 7.021759 8.932119 39 H 9.440378 7.369142 9.486215 5.014733 8.081936 40 H 7.132110 6.466838 7.583357 2.759723 5.632365 41 H 3.363347 5.283876 4.234896 3.181684 4.520640 42 H 3.383818 7.982271 4.839134 6.933178 6.051496 43 H 2.132395 7.998819 4.107305 6.554534 4.561652 44 H 2.797575 5.158133 2.682921 3.643483 2.564181 45 H 4.097900 4.599046 3.786467 2.557946 3.027835 46 H 4.243006 7.410249 6.252548 2.657551 3.060027 47 H 4.430188 8.593113 6.840814 3.887167 2.515055 48 H 3.071194 7.888905 5.748324 3.758136 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223415 8.818525 10.104431 7.357841 5.461405 42 H 11.090584 12.234559 13.913018 11.588402 9.506414 43 H 9.720794 11.144218 13.114239 11.544321 9.240884 44 H 6.057850 7.089713 9.035828 8.288318 6.108107 45 H 4.862748 5.513397 7.320687 6.657493 4.598211 46 H 5.800473 6.886160 8.469139 6.398773 4.061224 47 H 5.352198 6.962527 8.868293 7.552950 5.162332 48 H 6.692195 8.111070 9.929694 8.105335 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475598 5.970741 4.510902 0.000000 45 H 4.571649 7.186169 6.067949 1.770419 0.000000 46 H 3.490850 6.388977 6.052359 4.763456 4.409810 47 H 4.893704 6.871955 5.985335 4.911941 4.828098 48 H 3.557458 5.133453 4.547523 4.419070 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300800 0.0724471 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4719885903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000473 0.000000116 2 9 0.000000279 0.000000932 0.000000568 3 9 -0.000000146 0.000000534 0.000000049 4 8 -0.000000127 0.000000096 -0.000000104 5 7 0.000000461 -0.000000232 0.000000457 6 7 0.000000613 -0.000000665 0.000000149 7 7 0.000000780 -0.000000366 0.000000572 8 7 -0.000000190 -0.000000005 -0.000000177 9 7 -0.000000422 -0.000001868 -0.000000859 10 6 0.000000651 -0.000000361 0.000000416 11 6 0.000000677 0.000000126 0.000000607 12 6 0.000000348 0.000000274 0.000000327 13 6 0.000000128 0.000000087 0.000000161 14 6 -0.000000080 0.000000550 -0.000000005 15 6 -0.000000446 0.000000656 -0.000000176 16 6 -0.000000070 0.000000294 -0.000000002 17 6 0.000000010 0.000000078 -0.000000077 18 6 -0.000000245 -0.000000199 -0.000000044 19 6 -0.000000573 -0.000001426 -0.000000921 20 6 -0.000000233 -0.000000480 -0.000000444 21 6 -0.000000139 -0.000000717 -0.000000302 22 6 -0.000000273 -0.000001002 -0.000000473 23 6 -0.000000291 -0.000001229 -0.000000638 24 6 -0.000000427 -0.000001021 -0.000000606 25 6 -0.000000406 -0.000000619 -0.000000480 26 6 0.000000097 0.000000562 0.000000168 27 6 -0.000000074 0.000000443 0.000000110 28 6 -0.000000028 0.000000640 0.000000087 29 6 0.000000120 0.000000903 0.000000378 30 6 0.000000175 0.000001033 0.000000480 31 6 0.000000257 0.000000783 0.000000320 32 1 0.000000698 -0.000000892 0.000000347 33 1 0.000000708 0.000000217 0.000000714 34 1 -0.000000119 -0.000000124 -0.000000085 35 1 0.000000047 0.000000754 0.000000240 36 1 -0.000000138 0.000000056 -0.000000078 37 1 -0.000000066 -0.000000580 -0.000000215 38 1 -0.000000186 -0.000001162 -0.000000506 39 1 -0.000000555 -0.000001117 -0.000000778 40 1 -0.000000412 -0.000000534 -0.000000495 41 1 -0.000000157 0.000000196 -0.000000068 42 1 0.000000109 0.000001075 0.000000375 43 1 0.000000309 0.000001249 0.000000616 44 1 0.000000465 0.000000338 0.000000528 45 1 0.000000351 0.000000021 0.000000301 46 1 -0.000000503 0.000000495 -0.000000285 47 1 -0.000000495 0.000000848 -0.000000190 48 1 -0.000000405 0.000000883 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000053 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.27D-11 DEPred=-2.12D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00251 0.00299 0.00384 0.00460 0.00528 Eigenvalues --- 0.00865 0.01009 0.01193 0.01559 0.01660 Eigenvalues --- 0.01823 0.01966 0.02074 0.02119 0.02128 Eigenvalues --- 0.02175 0.02192 0.02214 0.02230 0.02234 Eigenvalues --- 0.02238 0.02244 0.02264 0.02265 0.02279 Eigenvalues --- 0.02295 0.02301 0.02335 0.02357 0.02459 Eigenvalues --- 0.02521 0.02794 0.03108 0.03313 0.04382 Eigenvalues --- 0.04740 0.05055 0.05193 0.05413 0.05526 Eigenvalues --- 0.05610 0.05975 0.06739 0.06823 0.07262 Eigenvalues --- 0.08123 0.08508 0.08670 0.09571 0.12491 Eigenvalues --- 0.15158 0.15657 0.15762 0.15806 0.15966 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16024 0.16055 0.16209 0.17360 0.17746 Eigenvalues --- 0.18989 0.19459 0.21372 0.22025 0.22229 Eigenvalues --- 0.22680 0.23080 0.23201 0.23256 0.23624 Eigenvalues --- 0.23883 0.24161 0.24414 0.24767 0.24999 Eigenvalues --- 0.25004 0.25235 0.25788 0.26234 0.26856 Eigenvalues --- 0.27834 0.29081 0.29562 0.30285 0.30997 Eigenvalues --- 0.32558 0.33293 0.34196 0.34566 0.34669 Eigenvalues --- 0.34733 0.34923 0.34983 0.35129 0.35493 Eigenvalues --- 0.35537 0.35580 0.35605 0.35609 0.35684 Eigenvalues --- 0.35857 0.36004 0.36072 0.36389 0.36600 Eigenvalues --- 0.38748 0.40547 0.41305 0.42758 0.43325 Eigenvalues --- 0.43396 0.43869 0.45961 0.46115 0.46504 Eigenvalues --- 0.47146 0.47286 0.47545 0.47879 0.48167 Eigenvalues --- 0.48492 0.48717 0.49951 0.51564 0.52321 Eigenvalues --- 0.52609 0.53032 0.54035 0.55629 0.59931 Eigenvalues --- 0.64295 0.67092 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.42058774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51131004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 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-0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.161879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926601 6.672199 2 9 0 -1.993575 10.817242 2.821831 3 9 0 2.363538 9.382181 -0.058465 4 8 0 1.085032 8.419792 4.465498 5 7 0 1.126392 11.195088 5.090714 6 7 0 2.138377 10.916536 5.943546 7 7 0 2.709307 12.614144 4.570786 8 7 0 -0.491439 7.381726 6.489787 9 7 0 3.767683 4.254622 11.992273 10 6 0 3.059558 11.790705 5.592813 11 6 0 1.488251 12.206441 4.283107 12 6 0 -0.102288 10.427908 5.114146 13 6 0 -0.055352 9.191508 4.177612 14 6 0 -1.350358 8.337799 4.372577 15 6 0 -1.366096 7.115842 3.443474 16 6 0 -1.476983 7.878975 5.802320 17 6 0 -2.193306 7.229901 8.033603 18 6 0 -0.873913 7.013868 7.765440 19 6 0 2.984731 4.723056 11.280292 20 6 0 0.121513 6.431386 8.682721 21 6 0 -0.114404 6.372624 10.060454 22 6 0 0.817948 5.811158 10.914695 23 6 0 2.013821 5.303015 10.398437 24 6 0 2.264751 5.363707 9.025168 25 6 0 1.323236 5.924345 8.178953 26 6 0 0.067497 9.650291 2.727965 27 6 0 1.176736 9.297963 1.963410 28 6 0 1.279853 9.738287 0.655709 29 6 0 0.315431 10.527904 0.056546 30 6 0 -0.796427 10.886761 0.807891 31 6 0 -0.896779 10.445715 2.113909 32 1 0 4.015563 11.841467 6.094852 33 1 0 0.838733 12.610035 3.519911 34 1 0 0.919199 7.979471 5.321642 35 1 0 -2.207796 8.972046 4.139017 36 1 0 -2.743522 7.004430 8.934292 37 1 0 -1.027627 6.783536 10.475238 38 1 0 0.628496 5.771636 11.980929 39 1 0 3.192420 4.969884 8.626565 40 1 0 1.512504 5.966279 7.113625 41 1 0 1.953119 8.681990 2.395791 42 1 0 0.435092 10.851226 -0.970229 43 1 0 -1.586106 11.502913 0.395109 44 1 0 -0.929102 11.081862 4.838013 45 1 0 -0.242571 10.104486 6.144839 46 1 0 -0.482458 6.499391 3.616573 47 1 0 -2.255730 6.510058 3.627333 48 1 0 -1.374948 7.425211 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798647 0.000000 5 N 5.479499 3.876182 5.597429 2.845149 0.000000 6 N 5.970045 5.179574 6.199119 3.086728 1.352415 7 N 7.663368 5.329616 5.656422 4.499104 2.188530 8 N 2.551466 5.245291 7.418377 2.767777 4.372243 9 N 9.342498 12.663218 13.171324 9.010971 10.137949 10 C 7.248502 5.844666 6.182425 4.066036 2.084225 11 C 6.630724 4.023471 5.252791 3.812422 1.343877 12 C 4.117052 2.997208 5.824926 2.421364 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698402 3.805329 5.595538 2.958521 5.056297 16 C 1.734963 4.217060 7.166452 2.939983 4.275576 17 C 1.718592 6.330203 9.533032 4.989460 5.950101 18 C 2.540229 6.337079 8.792241 4.087017 5.351447 19 C 8.188027 11.552844 12.274394 7.982239 9.146120 20 C 3.985085 7.619670 9.494325 4.760998 6.050220 21 C 4.700176 8.699631 10.843900 6.077260 7.035201 22 C 6.072748 9.922701 11.642650 6.961929 7.937292 23 C 6.758696 10.191707 11.229813 6.765850 7.979723 24 C 6.291633 9.292781 9.933292 5.614444 7.126065 25 C 4.977398 7.977496 8.994105 4.480374 6.112013 26 C 5.272500 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653307 3.658093 28 C 7.589747 4.070819 1.345819 4.036196 4.670663 29 C 7.834292 3.614143 2.349607 4.947250 5.142532 30 C 6.921643 2.343918 3.605512 4.796239 4.704771 31 C 5.608277 1.357258 4.059555 3.682649 3.676431 32 H 8.034956 6.918919 6.829391 4.790685 3.126245 33 H 6.814254 3.423944 5.054587 4.302665 2.133598 34 H 4.124318 4.773495 5.744498 0.976916 3.230550 35 H 2.846437 2.277195 6.219659 3.354741 4.118792 36 H 2.454006 7.243075 10.611571 6.052371 6.878295 37 H 4.423932 8.705084 11.367140 6.577054 7.286610 38 H 6.769690 10.780652 12.688318 7.981407 8.782755 39 H 7.115332 9.735558 9.776766 5.801503 7.451435 40 H 4.919006 7.365047 7.989463 3.635249 5.619759 41 H 6.570230 4.507461 2.584973 2.259648 3.776473 42 H 8.865945 4.503254 2.590041 5.990110 6.109923 43 H 7.357137 2.554438 4.505876 5.762696 5.431491 44 H 4.185126 2.295238 6.140513 3.358886 2.074062 45 H 3.535588 3.823143 6.767165 2.724135 2.043197 46 H 4.195037 4.643159 5.469559 2.620237 5.177940 47 H 3.434903 4.389691 6.570528 3.938311 5.960682 48 H 4.593040 3.474048 4.882169 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439504 6.426938 0.000000 9 N 9.144553 11.228546 7.628647 0.000000 10 C 1.317482 1.358406 5.731774 9.911967 0.000000 11 C 2.200812 1.319075 5.662727 11.307452 2.087384 12 C 2.438696 3.602768 3.364974 10.019719 3.476148 13 C 3.302528 4.417280 2.968440 10.002868 4.296660 14 C 4.614011 5.899771 2.476771 10.046215 5.732268 15 C 5.742557 6.936214 3.180525 10.374210 6.786782 16 C 4.724145 6.439218 1.300447 8.885830 5.993808 17 C 6.059958 8.063299 2.302774 7.749628 7.372311 18 C 5.255855 7.376203 1.381629 6.857402 6.558253 19 C 8.219269 10.361593 6.488546 1.157307 9.072193 20 C 5.629156 7.863281 2.467350 5.383864 6.848499 21 C 6.532311 8.778745 3.729626 4.825811 7.706455 22 C 7.247120 9.492263 4.874525 3.504984 8.312775 23 C 7.167509 9.375384 5.086739 2.591423 8.141113 24 C 6.351872 8.521032 4.254074 3.506079 7.329331 25 C 5.530233 7.726155 2.875811 4.827494 6.642072 26 C 4.028880 4.377165 4.428329 11.341606 4.662741 27 C 4.402955 4.488233 5.190651 11.520694 4.788668 28 C 5.485121 5.063766 6.536614 12.836572 5.635137 29 C 6.175025 5.519186 7.206668 13.918825 6.306755 30 C 5.915143 5.425256 6.682980 13.780667 6.211378 31 C 4.909171 4.872595 5.357297 12.556628 5.437313 32 H 2.098146 2.150840 6.352820 9.612556 1.081002 33 H 3.229708 2.145554 6.158306 12.254493 3.146472 34 H 3.240295 5.024785 1.926594 8.153875 4.379518 35 H 5.091815 6.134264 3.316793 10.937736 6.148444 36 H 6.934124 8.957813 3.345121 7.701200 8.231018 37 H 6.902282 9.100726 4.065606 5.629547 8.100302 38 H 8.074635 10.298539 5.830890 3.486540 9.107539 39 H 6.608500 8.667033 4.894244 3.488627 7.466252 40 H 5.125021 7.217511 2.531492 5.640640 6.215318 41 H 4.196913 4.556782 4.942403 10.723185 4.594482 42 H 7.120795 6.243619 8.279355 14.921387 7.130495 43 H 6.708260 6.092756 7.438250 14.686558 6.977187 44 H 3.264806 3.956933 4.075648 10.947805 4.120872 45 H 2.523659 4.182058 2.755784 9.192145 3.748616 46 H 5.638683 6.963339 3.005654 9.656865 6.667039 47 H 6.640035 7.924743 3.473639 10.551811 7.746007 48 H 6.091833 6.952071 4.187238 11.338764 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544830 1.563289 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976647 2.526550 1.506891 2.481697 17 C 7.237820 4.808621 4.825704 3.916773 4.665465 18 C 6.683508 4.390949 4.276058 3.673053 4.351096 19 C 10.353797 8.949658 8.925090 8.920532 9.277437 20 C 7.387546 5.362556 5.286356 4.937424 5.489186 21 C 8.365385 6.396205 6.523605 6.143406 6.775215 22 C 9.237257 7.470448 7.587998 7.340625 7.892490 23 C 9.237466 7.659385 7.622370 7.539138 7.942398 24 C 8.361406 6.822397 6.598010 6.600063 6.885371 25 C 7.393888 5.630918 5.346549 5.240359 5.574669 26 C 3.312236 2.515427 1.525467 2.537262 2.998428 27 C 3.733266 3.583269 2.536151 3.621078 3.663091 28 C 4.392406 4.718428 3.805988 4.763873 4.652945 29 C 4.696468 5.075807 4.348174 5.118548 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222110 6.635889 7.636988 33 H 1.080384 2.861605 3.594202 4.875568 5.920580 34 H 4.389721 2.661078 1.930696 2.485963 3.081549 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161026 5.769734 5.885200 4.952577 5.662049 37 H 8.606976 6.548206 6.812029 6.305740 7.047744 38 H 10.069873 8.328722 8.547217 8.269708 8.869803 39 H 8.610318 7.278888 6.939979 7.076446 7.228391 40 H 6.852156 5.148941 4.634699 4.618812 4.803939 41 H 4.024899 3.829149 2.732846 3.865114 3.816758 42 H 5.526598 6.122712 5.430973 6.168527 6.056248 43 H 5.006311 5.062278 4.689683 5.088592 5.346711 44 H 2.723269 1.089737 2.184722 2.814955 4.226702 45 H 3.298486 1.089316 2.176825 2.736657 4.182305 46 H 6.074404 4.221434 2.782926 2.168994 1.091234 47 H 6.848081 4.711419 3.512071 2.171571 1.091891 48 H 5.883475 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763084 10.292240 6.769297 27 C 4.877805 7.244398 6.563978 10.535792 7.381050 28 C 6.127381 8.531598 7.912614 11.871855 8.758440 29 C 6.575979 8.989106 8.555118 12.914872 9.551438 30 C 5.869775 8.217957 7.963216 12.726336 9.094280 31 C 4.530913 6.860410 6.611952 11.482053 7.765375 32 H 6.779010 7.973415 7.071319 8.866972 7.150501 33 H 5.740633 7.649348 7.230129 11.270904 8.083608 34 H 2.445985 4.195745 3.181162 7.097618 3.785462 35 H 2.120252 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673262 3.401412 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900497 7.147469 6.293478 9.781194 6.924267 42 H 7.639223 10.054425 9.630718 13.933069 10.621335 43 H 6.510205 8.773478 8.659130 13.614192 9.865133 44 H 3.389476 5.162132 5.012131 9.861819 6.124745 45 H 2.567877 3.954243 3.546387 8.108523 4.479405 46 H 2.769445 4.792786 4.198932 8.597056 5.102476 47 H 2.685321 4.465119 4.391717 9.445824 5.586987 48 H 3.436884 5.698997 5.407388 10.257700 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029016 7.928271 6.721073 27 C 8.705560 9.613119 9.370699 8.156627 7.073595 28 C 10.085677 10.994658 10.729917 9.494989 8.434883 29 C 10.841093 11.849035 11.710624 10.531142 9.390523 30 C 10.317583 11.424336 11.447895 10.363329 9.135158 31 C 8.963803 10.093228 10.176068 9.142624 7.883909 32 H 7.917756 8.355852 8.079552 7.322122 6.826744 33 H 9.088040 10.045297 10.103835 9.211441 8.163324 34 H 5.109466 5.999507 5.842556 4.729570 3.542742 35 H 6.797257 8.065740 8.394294 7.543093 6.170718 36 H 2.929109 4.246171 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267701 9.061016 8.686973 7.420024 6.437882 42 H 11.917877 12.915119 12.748396 11.548527 10.429309 43 H 11.041044 12.199887 12.307103 11.269288 10.008642 44 H 7.079163 8.231560 8.542493 7.773690 6.544837 45 H 5.410662 6.504529 6.799891 6.087524 4.905400 46 H 6.455629 7.444952 7.325054 6.171696 4.940296 47 H 6.781535 7.939875 8.095299 7.133407 5.819734 48 H 7.837388 8.942272 8.944811 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441409 7.202608 7.212397 33 H 3.159441 3.675154 4.079850 4.074802 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308960 8.319971 9.601899 10.029279 9.214232 37 H 8.332936 9.145096 10.510860 11.152275 10.504642 38 H 10.048682 10.634201 12.017454 12.841768 12.370597 39 H 8.152597 8.197127 9.483150 10.611969 10.585462 40 H 5.907114 6.143091 7.482436 8.487860 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008405 4.724709 5.634923 5.958563 5.406879 48 H 2.672290 3.194736 3.928176 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010023 4.969389 0.000000 35 H 2.826929 7.126644 4.785352 3.487392 0.000000 36 H 7.859423 8.783198 8.577347 5.236170 5.210871 37 H 9.129102 8.378795 9.263259 5.637371 6.806620 38 H 11.024135 9.108291 10.881025 7.021762 8.932119 39 H 9.440390 7.369246 9.486288 5.014745 8.081938 40 H 7.132120 6.466918 7.583418 2.759738 5.632367 41 H 3.363346 5.283845 4.234978 3.181685 4.520639 42 H 3.383818 7.982212 4.839183 6.933179 6.051493 43 H 2.132396 7.998773 4.107304 6.554534 4.561648 44 H 2.797583 5.158135 2.682899 3.643480 2.564171 45 H 4.097905 4.599055 3.786455 2.557939 3.027846 46 H 4.243010 7.410252 6.252588 2.657544 3.060027 47 H 4.430191 8.593118 6.840830 3.887162 2.515055 48 H 3.071198 7.888894 5.748356 3.758131 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818528 10.104437 7.357863 5.461426 42 H 11.090580 12.234556 13.913020 11.588421 9.506430 43 H 9.720782 11.144210 13.114236 11.544334 9.240895 44 H 6.057811 7.089684 9.035809 8.288326 6.108112 45 H 4.862731 5.513381 7.320675 6.657497 4.598216 46 H 5.800484 6.886163 8.469138 6.398761 4.061213 47 H 5.352211 6.962531 8.868291 7.552933 5.162316 48 H 6.692202 8.111071 9.929693 8.105327 5.719434 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510913 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490856 6.388984 6.052363 4.763449 4.409806 47 H 4.893709 6.871960 5.985337 4.911932 4.828101 48 H 3.557460 5.133459 4.547528 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711550054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 0.000004 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000408 0.000000039 2 9 0.000000317 0.000000929 0.000000475 3 9 -0.000000122 0.000000509 -0.000000009 4 8 -0.000000084 -0.000000034 -0.000000057 5 7 0.000000679 -0.000000192 0.000000560 6 7 0.000000114 0.000000022 0.000000324 7 7 0.000001190 -0.000000299 0.000000442 8 7 -0.000000240 0.000000096 -0.000000143 9 7 -0.000000458 -0.000001775 -0.000000917 10 6 0.000000632 -0.000000811 0.000000466 11 6 0.000000410 -0.000000380 0.000000588 12 6 0.000000530 0.000000190 0.000000422 13 6 -0.000000013 0.000000525 0.000000107 14 6 -0.000000100 0.000000539 0.000000123 15 6 -0.000000377 0.000000708 -0.000000110 16 6 0.000000019 0.000000245 0.000000094 17 6 -0.000000255 0.000000036 -0.000000037 18 6 -0.000000060 -0.000000065 -0.000000457 19 6 -0.000000579 -0.000001484 -0.000000919 20 6 -0.000000250 -0.000000537 -0.000000269 21 6 -0.000000191 -0.000000725 -0.000000304 22 6 -0.000000076 -0.000001130 -0.000000539 23 6 -0.000000370 -0.000001166 -0.000000581 24 6 -0.000000449 -0.000000955 -0.000000540 25 6 -0.000000278 -0.000000700 -0.000000517 26 6 0.000000089 0.000000457 0.000000217 27 6 -0.000000107 0.000000424 0.000000117 28 6 -0.000000041 0.000000603 0.000000232 29 6 0.000000085 0.000000942 0.000000288 30 6 0.000000209 0.000001026 0.000000485 31 6 0.000000234 0.000000782 0.000000495 32 1 0.000000718 -0.000000796 0.000000359 33 1 0.000000711 0.000000265 0.000000499 34 1 -0.000000124 -0.000000067 -0.000000165 35 1 -0.000000009 0.000000728 0.000000207 36 1 -0.000000107 -0.000000004 -0.000000071 37 1 -0.000000092 -0.000000592 -0.000000223 38 1 -0.000000195 -0.000001185 -0.000000503 39 1 -0.000000534 -0.000001078 -0.000000762 40 1 -0.000000431 -0.000000488 -0.000000505 41 1 -0.000000128 0.000000187 -0.000000073 42 1 0.000000096 0.000001075 0.000000395 43 1 0.000000311 0.000001264 0.000000616 44 1 0.000000526 0.000000362 0.000000510 45 1 0.000000361 -0.000000007 0.000000240 46 1 -0.000000533 0.000000470 -0.000000308 47 1 -0.000000528 0.000000822 -0.000000198 48 1 -0.000000397 0.000000856 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000132 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 167 DE= -4.32D-11 DEPred=-2.16D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.06239016D-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= 2.43473503D-03 Quartic linear search produced a step of -0.21222. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 -0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 -0.00000 -0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 -0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 -0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 -0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 -0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 -0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 0.00000 2.07921 A79 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 -0.00000 0.00000 -0.00000 2.15151 A84 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 A85 3.14221 -0.00000 -0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 -0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 -0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 0.00000 0.00000 1.26337 D6 -0.84483 -0.00000 -0.00000 0.00000 0.00000 -0.84483 D7 -2.94322 -0.00000 -0.00000 0.00000 0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 -0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 -0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 -0.00000 -0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 -0.00001 -0.00001 0.03497 D14 -1.56402 -0.00000 -0.00001 0.00001 -0.00000 -1.56402 D15 2.57671 -0.00000 -0.00001 0.00001 0.00000 2.57672 D16 0.53668 -0.00000 -0.00001 0.00001 0.00000 0.53668 D17 1.54649 -0.00000 -0.00001 0.00001 0.00000 1.54650 D18 -0.59596 -0.00000 -0.00001 0.00002 0.00001 -0.59595 D19 -2.63599 -0.00000 -0.00001 0.00002 0.00001 -2.63598 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 0.00000 -0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92207 -0.00000 -0.00000 0.00001 0.00001 0.92207 D31 3.03773 -0.00000 -0.00000 0.00001 0.00001 3.03773 D32 -1.12699 -0.00000 -0.00000 0.00001 0.00001 -1.12698 D33 3.04867 -0.00000 -0.00000 0.00001 0.00000 3.04867 D34 -1.11886 -0.00000 -0.00000 0.00001 0.00000 -1.11885 D35 0.99961 -0.00000 -0.00000 0.00001 0.00000 0.99962 D36 -1.14409 -0.00000 -0.00000 0.00001 0.00000 -1.14409 D37 0.97157 -0.00000 -0.00000 0.00001 0.00001 0.97157 D38 3.09004 -0.00000 -0.00000 0.00001 0.00000 3.09004 D39 -1.05287 0.00000 -0.00000 0.00000 -0.00000 -1.05287 D40 1.07699 -0.00000 -0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D42 3.12002 -0.00000 -0.00000 -0.00000 -0.00000 3.12001 D43 -1.03331 -0.00000 -0.00000 -0.00000 -0.00001 -1.03331 D44 1.03204 -0.00000 -0.00000 -0.00000 -0.00000 1.03204 D45 1.00999 -0.00000 -0.00000 -0.00000 -0.00000 1.00999 D46 3.13985 -0.00000 -0.00000 -0.00000 -0.00001 3.13985 D47 -1.07798 0.00000 -0.00000 -0.00000 -0.00000 -1.07799 D48 -0.01099 -0.00000 0.00000 -0.00000 -0.00000 -0.01100 D49 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 -0.00000 -0.00000 -1.05872 D52 -2.10732 0.00000 0.00000 -0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 -0.00000 0.00000 1.05033 D54 1.00277 -0.00000 0.00000 -0.00000 -0.00000 1.00276 D55 3.09709 -0.00000 0.00000 -0.00000 -0.00000 3.09709 D56 -1.09513 -0.00000 0.00000 -0.00000 -0.00000 -1.09513 D57 -1.14127 0.00000 0.00000 -0.00000 -0.00000 -1.14127 D58 0.95306 0.00000 0.00000 -0.00000 -0.00000 0.95305 D59 3.04402 0.00000 0.00000 -0.00000 -0.00000 3.04402 D60 3.07935 0.00000 0.00000 -0.00000 -0.00000 3.07934 D61 -1.10951 0.00000 0.00000 -0.00000 -0.00000 -1.10951 D62 0.98145 0.00000 0.00000 -0.00000 -0.00000 0.98145 D63 2.38553 0.00000 0.00000 0.00000 0.00001 2.38553 D64 -0.78716 0.00000 0.00000 -0.00000 0.00000 -0.78716 D65 -1.74503 0.00000 0.00000 0.00000 0.00000 -1.74503 D66 1.36547 -0.00000 0.00000 -0.00000 -0.00000 1.36547 D67 0.32479 0.00000 0.00000 -0.00000 0.00000 0.32480 D68 -2.84789 -0.00000 0.00000 -0.00000 -0.00000 -2.84789 D69 -0.01245 -0.00000 -0.00000 0.00000 0.00000 -0.01245 D70 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D71 3.10664 -0.00000 -0.00000 0.00000 0.00000 3.10664 D72 -0.02166 0.00000 -0.00000 0.00000 0.00000 -0.02166 D73 2.84503 0.00000 0.00000 0.00003 0.00003 2.84505 D74 -0.29852 0.00000 0.00000 0.00003 0.00003 -0.29849 D75 -0.31052 0.00000 0.00000 0.00003 0.00003 -0.31049 D76 2.82913 0.00000 0.00000 0.00003 0.00003 2.82915 D77 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01054 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 0.00000 -0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 -0.00000 -0.00000 -0.00000 -3.13230 D82 0.00166 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0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 -0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.097442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926608 6.672208 2 9 0 -1.993570 10.817246 2.821829 3 9 0 2.363542 9.382159 -0.058457 4 8 0 1.085028 8.419795 4.465509 5 7 0 1.126395 11.195098 5.090703 6 7 0 2.138384 10.916551 5.943531 7 7 0 2.709307 12.614153 4.570760 8 7 0 -0.491444 7.381734 6.489794 9 7 0 3.767687 4.254611 11.992262 10 6 0 3.059563 11.790719 5.592789 11 6 0 1.488250 12.206448 4.283090 12 6 0 -0.102285 10.427919 5.114147 13 6 0 -0.055352 9.191513 4.177619 14 6 0 -1.350361 8.337808 4.372586 15 6 0 -1.366101 7.115850 3.443486 16 6 0 -1.476987 7.878985 5.802329 17 6 0 -2.193311 7.229900 8.033608 18 6 0 -0.873917 7.013868 7.765446 19 6 0 2.984733 4.723046 11.280285 20 6 0 0.121509 6.431382 8.682723 21 6 0 -0.114420 6.372585 10.060453 22 6 0 0.817934 5.811116 10.914690 23 6 0 2.013821 5.303007 10.398433 24 6 0 2.264762 5.363733 9.025167 25 6 0 1.323246 5.924373 8.178956 26 6 0 0.067499 9.650289 2.727971 27 6 0 1.176738 9.297955 1.963418 28 6 0 1.279857 9.738272 0.655714 29 6 0 0.315437 10.527889 0.056547 30 6 0 -0.796420 10.886752 0.807889 31 6 0 -0.896774 10.445712 2.113910 32 1 0 4.015571 11.841483 6.094823 33 1 0 0.838728 12.610038 3.519894 34 1 0 0.919192 7.979476 5.321654 35 1 0 -2.207798 8.972057 4.139024 36 1 0 -2.743528 7.004425 8.934296 37 1 0 -1.027654 6.783471 10.475238 38 1 0 0.628472 5.771568 11.980921 39 1 0 3.192442 4.969935 8.626565 40 1 0 1.512523 5.966333 7.113630 41 1 0 1.953119 8.681982 2.395803 42 1 0 0.435100 10.851205 -0.970229 43 1 0 -1.586097 11.502904 0.395105 44 1 0 -0.929099 11.081871 4.838010 45 1 0 -0.242564 10.104505 6.144843 46 1 0 -0.482463 6.499398 3.616585 47 1 0 -2.255735 6.510067 3.627347 48 1 0 -1.374954 7.425215 2.397062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234055 4.798647 0.000000 5 N 5.479512 3.876177 5.597421 2.845152 0.000000 6 N 5.970062 5.179569 6.199106 3.086730 1.352415 7 N 7.663382 5.329605 5.656411 4.499111 2.188531 8 N 2.551466 5.245293 7.418372 2.767773 4.372255 9 N 9.342499 12.663219 13.171302 9.010961 10.137964 10 C 7.248519 5.844658 6.182410 4.066039 2.084225 11 C 6.630735 4.023461 5.252788 3.812428 1.343877 12 C 4.117063 2.997208 5.824924 2.421365 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994357 5.875192 2.438540 3.848911 15 C 3.698398 3.805326 5.595534 2.958520 5.056296 16 C 1.734963 4.217063 7.166450 2.939981 4.275584 17 C 1.718592 6.330213 9.533029 4.989458 5.950121 18 C 2.540229 6.337085 8.792235 4.087014 5.351466 19 C 8.188029 11.552846 12.274375 7.982230 9.146136 20 C 3.985086 7.619675 9.494316 4.760993 6.050240 21 C 4.700176 8.699649 10.843900 6.077264 7.035245 22 C 6.072748 9.922716 11.642647 6.961931 7.937332 23 C 6.758698 10.191710 11.229797 6.765841 7.979741 24 C 6.291635 9.292772 9.933264 5.614425 7.126059 25 C 4.977400 7.977486 8.994080 4.480354 6.112005 26 C 5.272504 2.370360 3.620481 2.359771 3.014995 27 C 6.427276 3.618835 2.345969 2.653306 3.658086 28 C 7.589748 4.070819 1.345819 4.036196 4.670655 29 C 7.834296 3.614143 2.349607 4.947249 5.142523 30 C 6.921648 2.343918 3.605512 4.796239 4.704762 31 C 5.608283 1.357258 4.059555 3.682649 3.676424 32 H 8.034974 6.918911 6.829373 4.790689 3.126245 33 H 6.814263 3.423932 5.054588 4.302672 2.133599 34 H 4.124314 4.773494 5.744498 0.976916 3.230557 35 H 2.846440 2.277195 6.219660 3.354741 4.118792 36 H 2.454006 7.243086 10.611569 6.052369 6.878318 37 H 4.423933 8.705113 11.367151 6.577068 7.286673 38 H 6.769690 10.780674 12.688320 7.981414 8.782808 39 H 7.115333 9.735539 9.776728 5.801475 7.451411 40 H 4.919008 7.365026 7.989427 3.635213 5.619726 41 H 6.570229 4.507461 2.584974 2.259647 3.776468 42 H 8.865948 4.503254 2.590041 5.990109 6.109914 43 H 7.357143 2.554438 4.505876 5.762696 5.431482 44 H 4.185136 2.295237 6.140513 3.358886 2.074062 45 H 3.535604 3.823145 6.767163 2.724135 2.043197 46 H 4.195034 4.643156 5.469551 2.620234 5.177939 47 H 3.434897 4.389691 6.570524 3.938309 5.960682 48 H 4.593037 3.474044 4.882167 3.364398 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439520 6.426952 0.000000 9 N 9.144573 11.228570 7.628646 0.000000 10 C 1.317482 1.358406 5.731790 9.911993 0.000000 11 C 2.200812 1.319075 5.662738 11.307470 2.087383 12 C 2.438696 3.602768 3.364981 10.019725 3.476148 13 C 3.302527 4.417280 2.968439 10.002863 4.296658 14 C 4.614014 5.899771 2.476770 10.046212 5.732270 15 C 5.742558 6.936212 3.180521 10.374201 6.786782 16 C 4.724157 6.439226 1.300447 8.885829 5.993818 17 C 6.059984 8.063322 2.302774 7.749631 7.372337 18 C 5.255880 7.376225 1.381629 6.857403 6.558278 19 C 8.219292 10.361619 6.488546 1.157307 9.072222 20 C 5.629183 7.863307 2.467350 5.383864 6.848529 21 C 6.532366 8.778800 3.729629 4.825811 7.706514 22 C 7.247171 9.492315 4.874527 3.504984 8.312832 23 C 7.167534 9.375411 5.086739 2.591423 8.141142 24 C 6.351870 8.521030 4.254070 3.506078 7.329330 25 C 5.530228 7.726151 2.875807 4.827494 6.642069 26 C 4.028872 4.377157 4.428327 11.341597 4.662732 27 C 4.402944 4.488225 5.190647 11.520679 4.788657 28 C 5.485109 5.063753 6.536610 12.836555 5.635122 29 C 6.175012 5.519169 7.206665 13.918812 6.306738 30 C 5.915131 5.425240 6.682979 13.780659 6.211363 31 C 4.909162 4.872583 5.357296 12.556623 5.437302 32 H 2.098146 2.150840 6.352838 9.612589 1.081002 33 H 3.229708 2.145554 6.158314 12.254508 3.146472 34 H 3.240304 5.024796 1.926588 8.153868 4.379529 35 H 5.091817 6.134263 3.316794 10.937736 6.148445 36 H 6.934153 8.957840 3.345121 7.701205 8.231047 37 H 6.902356 9.100801 4.065612 5.629547 8.100382 38 H 8.074699 10.298608 5.830893 3.486540 9.107613 39 H 6.608476 8.667008 4.894239 3.488626 7.466227 40 H 5.124988 7.217478 2.531484 5.640639 6.215285 41 H 4.196904 4.556778 4.942398 10.723166 4.594473 42 H 7.120781 6.243602 8.279352 14.921373 7.130477 43 H 6.708249 6.092739 7.438249 14.686552 6.977171 44 H 3.264807 3.956932 4.075653 10.947812 4.120872 45 H 2.523660 4.182058 2.755797 9.192154 3.748616 46 H 5.638685 6.963338 3.005650 9.656853 6.667039 47 H 6.640038 7.924742 3.473633 10.551800 7.746008 48 H 6.091832 6.952066 4.187235 11.338755 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544832 1.563289 0.000000 15 C 5.896308 3.918947 2.562302 1.535141 0.000000 16 C 5.461470 2.976654 2.526551 1.506891 2.481696 17 C 7.237839 4.808635 4.825707 3.916773 4.665459 18 C 6.683526 4.390962 4.276060 3.673052 4.351089 19 C 10.353816 8.949666 8.925087 8.920530 9.277429 20 C 7.387567 5.362568 5.286357 4.937423 5.489179 21 C 8.365431 6.396235 6.523617 6.143410 6.775205 22 C 9.237300 7.470474 7.588006 7.340627 7.892479 23 C 9.237486 7.659394 7.622367 7.539136 7.942390 24 C 8.361401 6.822388 6.597996 6.600057 6.885365 25 C 7.393881 5.630908 5.346535 5.240353 5.574664 26 C 3.312231 2.515426 1.525467 2.537261 2.998426 27 C 3.733263 3.583268 2.536151 3.621077 3.663088 28 C 4.392400 4.718426 3.805988 4.763872 4.652941 29 C 4.696458 5.075805 4.348174 5.118547 5.093224 30 C 4.363294 4.385909 3.844229 4.417129 4.635797 31 C 3.673401 3.103700 2.557324 3.122598 3.616079 32 H 3.130963 4.462805 5.222110 6.635892 7.636989 33 H 1.080384 2.861606 3.594202 4.875565 5.920575 34 H 4.389731 2.661080 1.930696 2.485961 3.081546 35 H 4.913533 2.739267 2.163948 1.091797 2.153539 36 H 8.161048 5.769750 5.885203 4.952577 5.662042 37 H 8.607041 6.548252 6.812051 6.305748 7.047734 38 H 10.069931 8.328758 8.547231 8.269712 8.869792 39 H 8.610295 7.278866 6.939957 7.076437 7.228386 40 H 6.852123 5.148912 4.634672 4.618801 4.803938 41 H 4.024900 3.829148 2.732846 3.865113 3.816756 42 H 5.526587 6.122710 5.430972 6.168525 6.056244 43 H 5.006297 5.062277 4.689683 5.088591 5.346707 44 H 2.723268 1.089737 2.184720 2.814953 4.226700 45 H 3.298485 1.089316 2.176826 2.736663 4.182311 46 H 6.074402 4.221434 2.782924 2.168995 1.091234 47 H 6.848079 4.711421 3.512070 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737887 6.605858 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226558 0.000000 21 C 4.717780 3.027354 2.501028 3.716681 1.399021 22 C 5.973188 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196659 4.265994 1.434116 2.792442 24 C 5.542009 4.933577 3.763131 2.452426 2.418817 25 C 4.160549 3.753891 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292233 6.769295 27 C 4.877804 7.244397 6.563975 10.535779 7.381044 28 C 6.127380 8.531597 7.912610 11.871840 8.758434 29 C 6.575978 8.989107 8.555117 12.914861 9.551434 30 C 5.869775 8.217961 7.963217 12.726329 9.094280 31 C 4.530913 6.860415 6.611954 11.482049 7.765376 32 H 6.779022 7.973443 7.071347 8.867006 7.150534 33 H 5.740636 7.649363 7.230143 11.270920 8.083625 34 H 2.445981 4.195740 3.181157 7.097611 3.785457 35 H 2.120254 4.266510 4.331821 9.798677 5.703148 36 H 3.489727 1.079266 2.204936 6.597070 2.932594 37 H 4.820594 2.742190 2.723911 4.581779 2.158160 38 H 6.859239 5.066603 4.644428 2.672500 3.401540 39 H 6.184048 5.870721 4.631897 2.673262 3.401413 40 H 3.783506 4.021960 2.686502 4.590662 2.147846 41 H 4.900495 7.147466 6.293473 9.781177 6.924259 42 H 7.639222 10.054426 9.630716 13.933056 10.621331 43 H 6.510205 8.773484 8.659132 13.614188 9.865134 44 H 3.389479 5.162146 5.012142 9.861827 6.124756 45 H 2.567889 3.954264 3.546407 8.108534 4.479422 46 H 2.769444 4.792779 4.198924 8.597044 5.102467 47 H 2.685318 4.465108 4.391707 9.445814 5.586976 48 H 3.436882 5.698992 5.407382 10.257692 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033787 9.073300 9.029010 7.928254 6.721056 27 C 8.705564 9.613119 9.370688 8.156605 7.073573 28 C 10.085681 10.994658 10.729904 9.494966 8.434861 29 C 10.841100 11.849039 11.710615 10.531122 9.390504 30 C 10.317595 11.424344 11.447890 10.363312 9.135142 31 C 8.963816 10.093238 10.176066 9.142610 7.883894 32 H 7.917821 8.355916 8.079588 7.322124 6.826743 33 H 9.088081 10.045336 10.103852 9.211435 8.163316 34 H 5.109469 5.999508 5.842550 4.729554 3.542723 35 H 6.797265 8.065746 8.394295 7.543089 6.170713 36 H 2.929106 4.246170 5.260313 5.270968 4.275009 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061013 8.686958 7.419998 6.437857 42 H 11.917884 12.915122 12.748386 11.548505 10.429289 43 H 11.041058 12.199897 12.307100 11.269273 10.008628 44 H 7.079193 8.231586 8.542502 7.773682 6.544827 45 H 5.410698 6.504560 6.799904 6.087519 4.905394 46 H 6.455616 7.444939 7.325043 6.171689 4.940291 47 H 6.781517 7.939858 8.095289 7.133403 5.819732 48 H 7.837381 8.942263 8.944803 7.837667 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632432 5.621122 6.441392 7.202590 7.212381 33 H 3.159438 3.675155 4.079848 4.074795 3.605329 34 H 3.200654 3.616969 4.999443 5.880499 5.636457 35 H 2.761892 4.036651 4.988413 5.045190 4.093226 36 H 7.308963 8.319970 9.601899 10.029281 9.214238 37 H 8.332956 9.145111 10.510875 11.152294 10.504666 38 H 10.048694 10.634207 12.017460 12.841778 12.370613 39 H 8.152570 8.197094 9.483115 10.611937 10.585435 40 H 5.907084 6.143056 7.482402 8.487828 8.324909 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037022 45 H 3.460847 4.488792 5.708102 6.128455 5.422337 46 H 3.319670 3.649360 4.728935 5.435002 5.218833 47 H 4.008403 4.724707 5.634920 5.958560 5.406877 48 H 2.672289 3.194735 3.928174 4.238162 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475105 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435051 5.010035 4.969397 0.000000 35 H 2.826930 7.126646 4.785347 3.487391 0.000000 36 H 7.859429 8.783232 8.577365 5.236165 5.210875 37 H 9.129126 8.378881 9.263318 5.637381 6.806633 38 H 11.024151 9.108373 10.881077 7.021768 8.932128 39 H 9.440366 7.369222 9.486265 5.014722 8.081930 40 H 7.132094 6.466886 7.583387 2.759704 5.632357 41 H 3.363346 5.283835 4.234982 3.181685 4.520640 42 H 3.383818 7.982192 4.839175 6.933178 6.051493 43 H 2.132396 7.998756 4.107290 6.554533 4.561648 44 H 2.797582 5.158135 2.682897 3.643480 2.564170 45 H 4.097906 4.599055 3.786455 2.557942 3.027852 46 H 4.243004 7.410253 6.252585 2.657542 3.060027 47 H 4.430189 8.593120 6.840826 3.887158 2.515056 48 H 3.071194 7.888892 5.748350 3.758131 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282483 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223416 8.818538 10.104439 7.357826 5.461389 42 H 11.090582 12.234575 13.913030 11.588388 9.506398 43 H 9.720790 11.144236 13.114254 11.544308 9.240869 44 H 6.057827 7.089731 9.035846 8.288305 6.108084 45 H 4.862753 5.513434 7.320715 6.657479 4.598190 46 H 5.800476 6.886149 8.469122 6.398756 4.061213 47 H 5.352199 6.962509 8.868270 7.552934 5.162323 48 H 6.692196 8.111065 9.929684 8.105320 5.719430 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571640 7.186170 6.067956 1.770419 0.000000 46 H 3.490850 6.388976 6.052356 4.763446 4.409812 47 H 4.893707 6.871957 5.985335 4.911930 4.828108 48 H 3.557462 5.133454 4.547523 4.419066 4.744129 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300799 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710980579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000026 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 3602 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000000418 0.000000101 2 9 0.000000294 0.000000902 0.000000530 3 9 -0.000000133 0.000000513 0.000000045 4 8 0.000000058 0.000000134 -0.000000072 5 7 0.000000280 0.000000482 0.000000434 6 7 0.000000731 -0.000000654 0.000000620 7 7 0.000000336 -0.000000345 0.000000793 8 7 -0.000000067 -0.000000020 -0.000000167 9 7 -0.000000426 -0.000001863 -0.000000839 10 6 0.000000854 -0.000000487 0.000000265 11 6 0.000001021 -0.000000185 0.000000070 12 6 0.000000230 -0.000000073 0.000000173 13 6 -0.000000009 0.000000152 0.000000035 14 6 -0.000000103 0.000000457 0.000000107 15 6 -0.000000460 0.000000680 -0.000000203 16 6 -0.000000041 0.000000389 0.000000025 17 6 -0.000000029 0.000000050 -0.000000156 18 6 -0.000000293 -0.000000116 -0.000000026 19 6 -0.000000593 -0.000001416 -0.000000978 20 6 -0.000000255 -0.000000489 -0.000000344 21 6 -0.000000165 -0.000000620 -0.000000344 22 6 -0.000000163 -0.000001065 -0.000000489 23 6 -0.000000319 -0.000001212 -0.000000583 24 6 -0.000000391 -0.000001043 -0.000000557 25 6 -0.000000395 -0.000000709 -0.000000522 26 6 -0.000000073 0.000000513 0.000000195 27 6 0.000000040 0.000000389 0.000000019 28 6 -0.000000075 0.000000705 0.000000101 29 6 0.000000087 0.000000880 0.000000403 30 6 0.000000248 0.000001008 0.000000453 31 6 0.000000162 0.000000953 0.000000300 32 1 0.000000712 -0.000000904 0.000000353 33 1 0.000000749 0.000000210 0.000000851 34 1 -0.000000088 -0.000000124 -0.000000128 35 1 0.000000067 0.000000779 0.000000327 36 1 -0.000000093 0.000000063 -0.000000078 37 1 -0.000000063 -0.000000543 -0.000000236 38 1 -0.000000186 -0.000001137 -0.000000491 39 1 -0.000000577 -0.000001134 -0.000000778 40 1 -0.000000432 -0.000000522 -0.000000523 41 1 -0.000000132 0.000000180 -0.000000064 42 1 0.000000103 0.000001067 0.000000404 43 1 0.000000332 0.000001224 0.000000627 44 1 0.000000519 0.000000513 0.000000601 45 1 0.000000333 -0.000000218 0.000000323 46 1 -0.000000512 0.000000478 -0.000000281 47 1 -0.000000510 0.000000856 -0.000000194 48 1 -0.000000399 0.000000884 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000096 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 9.09D-12 DEPred=-1.10D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.20030161D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 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0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.155697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926591 6.672196 2 9 0 -1.993577 10.817244 2.821830 3 9 0 2.363538 9.382182 -0.058464 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126391 11.195086 5.090717 6 7 0 2.138370 10.916535 5.943556 7 7 0 2.709315 12.614131 4.570789 8 7 0 -0.491439 7.381727 6.489786 9 7 0 3.767687 4.254632 11.992273 10 6 0 3.059557 11.790697 5.592823 11 6 0 1.488260 12.206431 4.283105 12 6 0 -0.102291 10.427909 5.114147 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337799 4.372577 15 6 0 -1.366098 7.115844 3.443472 16 6 0 -1.476984 7.878973 5.802319 17 6 0 -2.193307 7.229892 8.033599 18 6 0 -0.873913 7.013866 7.765439 19 6 0 2.984734 4.723064 11.280292 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114401 6.372630 10.060454 22 6 0 0.817952 5.811165 10.914695 23 6 0 2.013824 5.303021 10.398437 24 6 0 2.264752 5.363707 9.025167 25 6 0 1.323236 5.924343 8.178952 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176735 9.297965 1.963410 28 6 0 1.279853 9.738289 0.655709 29 6 0 0.315430 10.527906 0.056546 30 6 0 -0.796428 10.886763 0.807891 31 6 0 -0.896780 10.445717 2.113909 32 1 0 4.015560 11.841457 6.094866 33 1 0 0.838748 12.610024 3.519903 34 1 0 0.919198 7.979472 5.321641 35 1 0 -2.207798 8.972047 4.139018 36 1 0 -2.743524 7.004417 8.934288 37 1 0 -1.027623 6.783544 10.475237 38 1 0 0.628501 5.771648 11.980929 39 1 0 3.192419 4.969882 8.626564 40 1 0 1.512502 5.966274 7.113623 41 1 0 1.953117 8.681991 2.395792 42 1 0 0.435092 10.851228 -0.970228 43 1 0 -1.586106 11.502915 0.395109 44 1 0 -0.929103 11.081864 4.838012 45 1 0 -0.242576 10.104486 6.144839 46 1 0 -0.482459 6.499393 3.616568 47 1 0 -2.255731 6.510060 3.627331 48 1 0 -1.374952 7.425215 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479504 3.876185 5.597430 2.845146 0.000000 6 N 5.970045 5.179577 6.199128 3.086729 1.352416 7 N 7.663373 5.329621 5.656416 4.499095 2.188530 8 N 2.551467 5.245292 7.418376 2.767776 4.372239 9 N 9.342497 12.663217 13.171321 9.010970 10.137940 10 C 7.248504 5.844671 6.182429 4.066031 2.084225 11 C 6.630732 4.023475 5.252782 3.812412 1.343877 12 C 4.117058 2.997209 5.824926 2.421364 1.448713 13 C 4.044888 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698399 3.805329 5.595536 2.958522 5.056296 16 C 1.734964 4.217063 7.166452 2.939982 4.275576 17 C 1.718592 6.330207 9.533031 4.989460 5.950103 18 C 2.540229 6.337081 8.792239 4.087017 5.351445 19 C 8.188027 11.552844 12.274391 7.982238 9.146112 20 C 3.985085 7.619671 9.494323 4.760997 6.050215 21 C 4.700176 8.699630 10.843897 6.077257 7.035193 22 C 6.072748 9.922700 11.642647 6.961927 7.937283 23 C 6.758696 10.191707 11.229811 6.765848 7.979716 24 C 6.291633 9.292783 9.933290 5.614445 7.126061 25 C 4.977398 7.977498 8.994104 4.480375 6.112011 26 C 5.272502 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142535 30 C 6.921646 2.343918 3.605512 4.796239 4.704774 31 C 5.608281 1.357258 4.059555 3.682649 3.676433 32 H 8.034955 6.918924 6.829399 4.790682 3.126245 33 H 6.814266 3.423949 5.054568 4.302654 2.133598 34 H 4.124319 4.773496 5.744497 0.976916 3.230546 35 H 2.846437 2.277197 6.219661 3.354741 4.118792 36 H 2.454006 7.243080 10.611571 6.052372 6.878298 37 H 4.423933 8.705081 11.367135 6.577050 7.286600 38 H 6.769690 10.780650 12.688313 7.981403 8.782744 39 H 7.115331 9.735560 9.776766 5.801504 7.451433 40 H 4.919006 7.365051 7.989463 3.635252 5.619760 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109926 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185136 2.295238 6.140511 3.358886 2.074062 45 H 3.535592 3.823142 6.767166 2.724136 2.043197 46 H 4.195035 4.643158 5.469555 2.620237 5.177938 47 H 3.434898 4.389692 6.570527 3.938311 5.960682 48 H 4.593037 3.474046 4.882169 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426930 0.000000 9 N 9.144539 11.228527 7.628647 0.000000 10 C 1.317482 1.358406 5.731766 9.911947 0.000000 11 C 2.200813 1.319075 5.662722 11.307439 2.087384 12 C 2.438696 3.602768 3.364973 10.019715 3.476148 13 C 3.302530 4.417277 2.968439 10.002866 4.296659 14 C 4.614010 5.899768 2.476771 10.046215 5.732266 15 C 5.742558 6.936209 3.180527 10.374213 6.786780 16 C 4.724142 6.439215 1.300447 8.885829 5.993804 17 C 6.059955 8.063300 2.302774 7.749628 7.372308 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219256 10.361575 6.488546 1.157307 9.072175 20 C 5.629146 7.863271 2.467350 5.383863 6.848487 21 C 6.532297 8.778732 3.729625 4.825811 7.706439 22 C 7.247105 9.492247 4.874525 3.504983 8.312757 23 C 7.167497 9.375368 5.086739 2.591422 8.141096 24 C 6.351865 8.521019 4.254075 3.506078 7.329318 25 C 5.530227 7.726145 2.875812 4.827494 6.642062 26 C 4.028885 4.377163 4.428328 11.341604 4.662743 27 C 4.402962 4.488228 5.190650 11.520691 4.788671 28 C 5.485129 5.063762 6.536613 12.836569 5.635141 29 C 6.175033 5.519186 7.206667 13.918823 6.306761 30 C 5.915149 5.425259 6.682981 13.780665 6.211384 31 C 4.909176 4.872597 5.357297 12.556627 5.437317 32 H 2.098146 2.150840 6.352810 9.612532 1.081002 33 H 3.229708 2.145554 6.158302 12.254481 3.146472 34 H 3.240293 5.024775 1.926593 8.153874 4.379511 35 H 5.091814 6.134265 3.316793 10.937735 6.148444 36 H 6.934121 8.957816 3.345121 7.701199 8.231016 37 H 6.902265 9.100712 4.065604 5.629547 8.100284 38 H 8.074617 10.298521 5.830889 3.486539 9.107518 39 H 6.608497 8.667021 4.894245 3.488626 7.466241 40 H 5.125022 7.217505 2.531494 5.640639 6.215313 41 H 4.196920 4.556773 4.942401 10.723182 4.594483 42 H 7.120803 6.243620 8.279354 14.921385 7.130502 43 H 6.708266 6.092762 7.438251 14.686556 6.977194 44 H 3.264805 3.956935 4.075650 10.947803 4.120873 45 H 2.523657 4.182059 2.755783 9.192143 3.748615 46 H 5.638684 6.963332 3.005657 9.656870 6.667035 47 H 6.640034 7.924739 3.473641 10.551814 7.746005 48 H 6.091836 6.952067 4.187240 11.338768 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544830 1.563288 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825705 3.916773 4.665464 18 C 6.683506 4.390950 4.276058 3.673053 4.351097 19 C 10.353785 8.949655 8.925089 8.920532 9.277440 20 C 7.387540 5.362555 5.286356 4.937424 5.489188 21 C 8.365377 6.396201 6.523603 6.143406 6.775217 22 C 9.237247 7.470444 7.587996 7.340625 7.892493 23 C 9.237456 7.659383 7.622369 7.539138 7.942402 24 C 8.361397 6.822397 6.598011 6.600064 6.885374 25 C 7.393882 5.630920 5.346551 5.240360 5.574672 26 C 3.312231 2.515428 1.525467 2.537262 2.998427 27 C 3.733257 3.583269 2.536151 3.621078 3.663090 28 C 4.392398 4.718428 3.805988 4.763874 4.652944 29 C 4.696464 5.075807 4.348174 5.118549 5.093228 30 C 4.363305 4.385911 3.844229 4.417131 4.635800 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389712 2.661078 1.930696 2.485964 3.081550 35 H 4.913537 2.739264 2.163947 1.091797 2.153539 36 H 8.161032 5.769739 5.885201 4.952577 5.662047 37 H 8.606967 6.548200 6.812025 6.305738 7.047745 38 H 10.069862 8.328716 8.547214 8.269706 8.869806 39 H 8.610310 7.278890 6.939981 7.076448 7.228394 40 H 6.852152 5.148946 4.634703 4.618814 4.803942 41 H 4.024888 3.829149 2.732846 3.865114 3.816757 42 H 5.526594 6.122712 5.430973 6.168527 6.056247 43 H 5.006313 5.062278 4.689683 5.088593 5.346710 44 H 2.723273 1.089737 2.184722 2.814957 4.226703 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074396 4.221434 2.782925 2.168994 1.091234 47 H 6.848077 4.711419 3.512070 2.171571 1.091891 48 H 5.883470 4.244815 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717776 3.027357 2.501027 3.716680 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452425 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381049 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217959 7.963216 12.726334 9.094280 31 C 4.530914 6.860412 6.611953 11.482051 7.765375 32 H 6.779005 7.973410 7.071309 8.866948 7.150486 33 H 5.740634 7.649355 7.230129 11.270893 8.083604 34 H 2.445985 4.195745 3.181162 7.097616 3.785461 35 H 2.120252 4.266506 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742196 2.723909 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639224 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773480 8.659131 13.614190 9.865134 44 H 3.389480 5.162139 5.012134 9.861817 6.124746 45 H 2.567877 3.954246 3.546388 8.108521 4.479404 46 H 2.769446 4.792786 4.198934 8.597060 5.102480 47 H 2.685321 4.465116 4.391717 9.445827 5.586989 48 H 3.436884 5.698996 5.407388 10.257704 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073292 9.029014 7.928272 6.721074 27 C 8.705557 9.613116 9.370697 8.156627 7.073595 28 C 10.085674 10.994655 10.729915 9.494989 8.434883 29 C 10.841090 11.849032 11.710622 10.531142 9.390524 30 C 10.317581 11.424334 11.447894 10.363329 9.135159 31 C 8.963801 10.093226 10.176068 9.142625 7.883910 32 H 7.917736 8.355829 8.079531 7.322106 6.826731 33 H 9.088035 10.045290 10.103827 9.211434 8.163320 34 H 5.109463 5.999505 5.842555 4.729571 3.542743 35 H 6.797255 8.065738 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131852 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267698 9.061013 8.686971 7.420023 6.437881 42 H 11.917875 12.915116 12.748394 11.548527 10.429309 43 H 11.041043 12.199885 12.307102 11.269289 10.008644 44 H 7.079161 8.231558 8.542492 7.773692 6.544840 45 H 5.410658 6.504525 6.799890 6.087525 4.905403 46 H 6.455633 7.444957 7.325059 6.171701 4.940300 47 H 6.781538 7.939878 8.095302 7.133409 5.819736 48 H 7.837391 8.942274 8.944815 7.837678 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621140 6.441416 7.202617 7.212404 33 H 3.159431 3.675138 4.079833 4.074790 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332932 9.145091 10.510856 11.152271 10.504639 38 H 10.048679 10.634197 12.017450 12.841764 12.370594 39 H 8.152598 8.197127 9.483150 10.611970 10.585463 40 H 5.907116 6.143093 7.482437 8.487862 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649364 4.728940 5.435007 5.218837 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672289 3.194736 3.928176 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010016 4.969380 0.000000 35 H 2.826931 7.126643 4.785354 3.487393 0.000000 36 H 7.859426 8.783194 8.577357 5.236170 5.210871 37 H 9.129099 8.378773 9.263254 5.637367 6.806616 38 H 11.024132 9.108265 10.881017 7.021759 8.932117 39 H 9.440392 7.369233 9.486280 5.014746 8.081939 40 H 7.132124 6.466911 7.583414 2.759741 5.632368 41 H 3.363347 5.283848 4.234960 3.181685 4.520640 42 H 3.383818 7.982222 4.839172 6.933179 6.051495 43 H 2.132395 7.998781 4.107303 6.554534 4.561650 44 H 2.797582 5.158135 2.682905 3.643481 2.564173 45 H 4.097905 4.599053 3.786458 2.557941 3.027843 46 H 4.243008 7.410249 6.252578 2.657546 3.060027 47 H 4.430191 8.593115 6.840826 3.887163 2.515056 48 H 3.071197 7.888895 5.748348 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818523 10.104432 7.357863 5.461427 42 H 11.090581 12.234552 13.913016 11.588421 9.506431 43 H 9.720786 11.144207 13.114234 11.544335 9.240898 44 H 6.057819 7.089680 9.035806 8.288329 6.108117 45 H 4.862735 5.513375 7.320670 6.657500 4.598221 46 H 5.800483 6.886166 8.469143 6.398765 4.061216 47 H 5.352207 6.962533 8.868294 7.552935 5.162317 48 H 6.692200 8.111072 9.929695 8.105331 5.719437 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186170 6.067955 1.770419 0.000000 46 H 3.490853 6.388980 6.052360 4.763450 4.409807 47 H 4.893708 6.871959 5.985337 4.911933 4.828100 48 H 3.557461 5.133458 4.547526 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713425253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000035 0.000003 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2386 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1406 611. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000000456 0.000000057 2 9 0.000000323 0.000000901 0.000000520 3 9 -0.000000188 0.000000556 0.000000034 4 8 -0.000000136 -0.000000021 -0.000000095 5 7 0.000000567 -0.000000399 0.000000498 6 7 0.000000455 -0.000000315 0.000000202 7 7 0.000000950 -0.000000331 0.000000383 8 7 -0.000000243 0.000000058 -0.000000115 9 7 -0.000000639 -0.000001726 -0.000001079 10 6 0.000000491 -0.000000644 0.000000430 11 6 0.000000718 0.000000079 0.000000863 12 6 0.000000383 0.000000159 0.000000320 13 6 0.000000141 0.000000453 0.000000160 14 6 -0.000000032 0.000000469 0.000000113 15 6 -0.000000404 0.000000703 -0.000000114 16 6 -0.000000223 0.000000273 -0.000000097 17 6 -0.000000226 0.000000144 0.000000025 18 6 -0.000000077 -0.000000224 -0.000000317 19 6 -0.000000072 -0.000001727 -0.000000440 20 6 -0.000000203 -0.000000536 -0.000000301 21 6 -0.000000179 -0.000000729 -0.000000349 22 6 -0.000000383 -0.000000922 -0.000000488 23 6 -0.000000475 -0.000001136 -0.000000710 24 6 -0.000000506 -0.000000949 -0.000000858 25 6 -0.000000349 -0.000000630 -0.000000498 26 6 0.000000097 0.000000488 0.000000212 27 6 -0.000000088 0.000000420 0.000000107 28 6 0.000000030 0.000000531 0.000000184 29 6 0.000000111 0.000000966 0.000000273 30 6 0.000000211 0.000001027 0.000000453 31 6 0.000000197 0.000000749 0.000000518 32 1 0.000000702 -0.000000813 0.000000336 33 1 0.000000674 0.000000263 0.000000589 34 1 -0.000000160 -0.000000045 -0.000000143 35 1 -0.000000027 0.000000782 0.000000176 36 1 -0.000000094 0.000000015 -0.000000084 37 1 -0.000000054 -0.000000597 -0.000000197 38 1 -0.000000176 -0.000001204 -0.000000456 39 1 -0.000000477 -0.000001127 -0.000000761 40 1 -0.000000419 -0.000000523 -0.000000478 41 1 -0.000000159 0.000000217 -0.000000059 42 1 0.000000097 0.000001077 0.000000386 43 1 0.000000286 0.000001277 0.000000608 44 1 0.000000505 0.000000359 0.000000515 45 1 0.000000391 0.000000039 0.000000267 46 1 -0.000000535 0.000000479 -0.000000308 47 1 -0.000000526 0.000000815 -0.000000203 48 1 -0.000000390 0.000000843 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001727 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -3.46D-11 DEPred=-2.16D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.51746647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 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3.14135 D85 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.523280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672197 2 9 0 -1.993575 10.817246 2.821833 3 9 0 2.363533 9.382175 -0.058468 4 8 0 1.085029 8.419791 4.465497 5 7 0 1.126396 11.195085 5.090715 6 7 0 2.138378 10.916532 5.943550 7 7 0 2.709319 12.614132 4.570785 8 7 0 -0.491440 7.381730 6.489787 9 7 0 3.767688 4.254635 11.992275 10 6 0 3.059564 11.790695 5.592816 11 6 0 1.488262 12.206434 4.283105 12 6 0 -0.102286 10.427909 5.114147 13 6 0 -0.055353 9.191509 4.177612 14 6 0 -1.350360 8.337801 4.372578 15 6 0 -1.366101 7.115846 3.443474 16 6 0 -1.476985 7.878976 5.802320 17 6 0 -2.193309 7.229893 8.033600 18 6 0 -0.873915 7.013866 7.765439 19 6 0 2.984735 4.723066 11.280294 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114411 6.372612 10.060452 22 6 0 0.817942 5.811148 10.914694 23 6 0 2.013823 5.303022 10.398438 24 6 0 2.264759 5.363726 9.025170 25 6 0 1.323243 5.924361 8.178955 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176733 9.297961 1.963409 28 6 0 1.279850 9.738284 0.655707 29 6 0 0.315428 10.527903 0.056545 30 6 0 -0.796428 10.886763 0.807892 31 6 0 -0.896780 10.445717 2.113910 32 1 0 4.015568 11.841455 6.094857 33 1 0 0.838747 12.610028 3.519907 34 1 0 0.919197 7.979471 5.321642 35 1 0 -2.207798 8.972050 4.139019 36 1 0 -2.743526 7.004417 8.934288 37 1 0 -1.027640 6.783511 10.475235 38 1 0 0.628485 5.771617 11.980926 39 1 0 3.192434 4.969916 8.626569 40 1 0 1.512516 5.966305 7.113628 41 1 0 1.953114 8.681986 2.395790 42 1 0 0.435089 10.851224 -0.970229 43 1 0 -1.586106 11.502916 0.395111 44 1 0 -0.929098 11.081865 4.838013 45 1 0 -0.242570 10.104487 6.144840 46 1 0 -0.482464 6.499392 3.616571 47 1 0 -2.255736 6.510063 3.627332 48 1 0 -1.374953 7.425215 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479507 3.876184 5.597431 2.845148 0.000000 6 N 5.970051 5.179576 6.199126 3.086729 1.352415 7 N 7.663377 5.329619 5.656421 4.499099 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372240 9 N 9.342498 12.663215 13.171321 9.010969 10.137939 10 C 7.248509 5.844669 6.182430 4.066033 2.084225 11 C 6.630734 4.023474 5.252789 3.812417 1.343877 12 C 4.117061 2.997209 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875192 2.438540 3.848911 15 C 3.698397 3.805329 5.595535 2.958521 5.056297 16 C 1.734963 4.217061 7.166451 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950106 18 C 2.540229 6.337080 8.792239 4.087017 5.351447 19 C 8.188028 11.552842 12.274392 7.982238 9.146111 20 C 3.985085 7.619670 9.494323 4.760997 6.050217 21 C 4.700176 8.699635 10.843902 6.077263 7.035207 22 C 6.072747 9.922703 11.642652 6.961932 7.937295 23 C 6.758697 10.191705 11.229811 6.765848 7.979716 24 C 6.291634 9.292776 9.933285 5.614438 7.126048 25 C 4.977399 7.977491 8.994099 4.480367 6.111997 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704773 31 C 5.608280 1.357258 4.059555 3.682649 3.676433 32 H 8.034961 6.918922 6.829398 4.790684 3.126245 33 H 6.814266 3.423948 5.054579 4.302659 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277195 6.219659 3.354741 4.118793 36 H 2.454006 7.243079 10.611570 6.052372 6.878303 37 H 4.423931 8.705091 11.367145 6.577061 7.286625 38 H 6.769689 10.780656 12.688322 7.981412 8.782763 39 H 7.115333 9.735550 9.776757 5.801493 7.451410 40 H 4.919008 7.365039 7.989452 3.635235 5.619733 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431493 44 H 4.185138 2.295238 6.140512 3.358886 2.074062 45 H 3.535596 3.823142 6.767166 2.724136 2.043196 46 H 4.195032 4.643159 5.469556 2.620237 5.177940 47 H 3.434896 4.389691 6.570524 3.938311 5.960682 48 H 4.593036 3.474048 4.882166 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144539 11.228528 7.628648 0.000000 10 C 1.317482 1.358406 5.731768 9.911948 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087383 12 C 2.438696 3.602768 3.364972 10.019713 3.476148 13 C 3.302529 4.417278 2.968438 10.002865 4.296659 14 C 4.614011 5.899770 2.476771 10.046215 5.732267 15 C 5.742558 6.936211 3.180527 10.374214 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059961 8.063304 2.302774 7.749629 7.372314 18 C 5.255853 7.376202 1.381629 6.857402 6.558250 19 C 8.219256 10.361577 6.488547 1.157307 9.072177 20 C 5.629150 7.863275 2.467351 5.383864 6.848492 21 C 6.532316 8.778751 3.729627 4.825811 7.706459 22 C 7.247121 9.492263 4.874526 3.504984 8.312775 23 C 7.167498 9.375371 5.086740 2.591423 8.141098 24 C 6.351850 8.521007 4.254073 3.506079 7.329304 25 C 5.530212 7.726133 2.875811 4.827494 6.642048 26 C 4.028883 4.377164 4.428328 11.341603 4.662742 27 C 4.402960 4.488231 5.190650 11.520691 4.788671 28 C 5.485127 5.063765 6.536613 12.836569 5.635141 29 C 6.175031 5.519187 7.206667 13.918823 6.306760 30 C 5.915147 5.425259 6.682979 13.780664 6.211382 31 C 4.909174 4.872597 5.357296 12.556626 5.437316 32 H 2.098146 2.150840 6.352814 9.612534 1.081002 33 H 3.229708 2.145554 6.158303 12.254481 3.146472 34 H 3.240293 5.024779 1.926592 8.153874 4.379513 35 H 5.091815 6.134265 3.316793 10.937736 6.148445 36 H 6.934128 8.957822 3.345121 7.701200 8.231023 37 H 6.902296 9.100743 4.065608 5.629547 8.100317 38 H 8.074641 10.298547 5.830892 3.486540 9.107546 39 H 6.608470 8.666996 4.894243 3.488627 7.466214 40 H 5.124991 7.217478 2.531490 5.640639 6.215283 41 H 4.196918 4.556777 4.942401 10.723182 4.594483 42 H 7.120801 6.243622 8.279354 14.921385 7.130501 43 H 6.708264 6.092760 7.438249 14.686555 6.977191 44 H 3.264805 3.956934 4.075648 10.947800 4.120872 45 H 2.523658 4.182058 2.755782 9.192140 3.748615 46 H 5.638685 6.963336 3.005656 9.656870 6.667037 47 H 6.640035 7.924741 3.473642 10.551817 7.746006 48 H 6.091834 6.952068 4.187239 11.338767 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237827 4.808627 4.825706 3.916773 4.665462 18 C 6.683509 4.390951 4.276058 3.673052 4.351095 19 C 10.353785 8.949654 8.925088 8.920533 9.277441 20 C 7.387543 5.362555 5.286356 4.937424 5.489188 21 C 8.365391 6.396211 6.523609 6.143408 6.775214 22 C 9.237260 7.470451 7.588000 7.340626 7.892490 23 C 9.237456 7.659381 7.622368 7.539138 7.942402 24 C 8.361386 6.822386 6.598004 6.600063 6.885376 25 C 7.393870 5.630908 5.346543 5.240358 5.574674 26 C 3.312235 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583269 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763872 4.652943 29 C 4.696468 5.075807 4.348174 5.118548 5.093227 30 C 4.363307 4.385911 3.844229 4.417129 4.635800 31 C 3.673411 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594199 4.875568 5.920577 34 H 4.389715 2.661077 1.930696 2.485963 3.081550 35 H 4.913537 2.739266 2.163947 1.091797 2.153539 36 H 8.161035 5.769742 5.885202 4.952577 5.662045 37 H 8.606992 6.548219 6.812036 6.305742 7.047741 38 H 10.069882 8.328729 8.547222 8.269709 8.869803 39 H 8.610289 7.278872 6.939970 7.076445 7.228398 40 H 6.852127 5.148924 4.634688 4.618810 4.803947 41 H 4.024894 3.829149 2.732846 3.865113 3.816756 42 H 5.526598 6.122712 5.430972 6.168526 6.056246 43 H 5.006313 5.062278 4.689683 5.088592 5.346710 44 H 2.723271 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074401 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381049 28 C 6.127380 8.531598 7.912613 11.871853 8.758439 29 C 6.575978 8.989106 8.555117 12.914870 9.551437 30 C 5.869775 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860412 6.611952 11.482050 7.765374 32 H 6.779009 7.973417 7.071315 8.866952 7.150493 33 H 5.740635 7.649356 7.230131 11.270894 8.083606 34 H 2.445985 4.195746 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639222 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773480 8.659130 13.614190 9.865133 44 H 3.389480 5.162141 5.012134 9.861815 6.124746 45 H 2.567879 3.954250 3.546390 8.108519 4.479405 46 H 2.769444 4.792782 4.198931 8.597060 5.102477 47 H 2.685321 4.465114 4.391717 9.445830 5.586989 48 H 3.436883 5.698995 5.407387 10.257704 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029014 7.928266 6.721067 27 C 8.705563 9.613121 9.370697 8.156621 7.073588 28 C 10.085680 10.994660 10.729915 9.494983 8.434877 29 C 10.841096 11.849037 11.710622 10.531137 9.390518 30 C 10.317586 11.424338 11.447893 10.363323 9.135153 31 C 8.963806 10.093230 10.176066 9.142619 7.883903 32 H 7.917759 8.355850 8.079536 7.322092 6.826717 33 H 9.088047 10.045301 10.103828 9.211423 8.163309 34 H 5.109469 5.999509 5.842555 4.729565 3.542735 35 H 6.797258 8.065741 8.394294 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061018 8.686971 7.420017 6.437875 42 H 11.917880 12.915121 12.748394 11.548521 10.429304 43 H 11.041048 12.199889 12.307101 11.269283 10.008637 44 H 7.079170 8.231564 8.542490 7.773681 6.544829 45 H 5.410669 6.504533 6.799888 6.087513 4.905390 46 H 6.455628 7.444953 7.325057 6.171703 4.940302 47 H 6.781533 7.939875 8.095304 7.133416 5.819743 48 H 7.837388 8.942272 8.944814 7.837678 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441415 7.202615 7.212402 33 H 3.159436 3.675147 4.079843 4.074798 3.605339 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332942 9.145102 10.510866 11.152281 10.504649 38 H 10.048686 10.634205 12.017458 12.841772 12.370602 39 H 8.152588 8.197117 9.483141 10.611960 10.585453 40 H 5.907103 6.143080 7.482425 8.487850 8.324928 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319675 3.649365 4.728941 5.435008 5.218839 47 H 4.008404 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194734 3.928173 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435051 5.010019 4.969384 0.000000 35 H 2.826929 7.126644 4.785354 3.487392 0.000000 36 H 7.859426 8.783202 8.577358 5.236171 5.210872 37 H 9.129109 8.378809 9.263276 5.637377 6.806622 38 H 11.024139 9.108297 10.881035 7.021766 8.932120 39 H 9.440381 7.369204 9.486261 5.014736 8.081936 40 H 7.132111 6.466881 7.583393 2.759724 5.632365 41 H 3.363346 5.283848 4.234969 3.181685 4.520639 42 H 3.383818 7.982220 4.839179 6.933179 6.051493 43 H 2.132396 7.998779 4.107305 6.554534 4.561648 44 H 2.797582 5.158134 2.682902 3.643479 2.564173 45 H 4.097905 4.599054 3.786457 2.557939 3.027846 46 H 4.243010 7.410251 6.252584 2.657546 3.060027 47 H 4.430190 8.593117 6.840829 3.887164 2.515055 48 H 3.071197 7.888894 5.748353 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104441 7.357852 5.461414 42 H 11.090580 12.234562 13.913024 11.588412 9.506420 43 H 9.720785 11.144216 13.114241 11.544325 9.240887 44 H 6.057821 7.089698 9.035818 8.288312 6.108097 45 H 4.862739 5.513396 7.320683 6.657482 4.598198 46 H 5.800479 6.886160 8.469137 6.398770 4.061222 47 H 5.352205 6.962525 8.868289 7.552945 5.162330 48 H 6.692199 8.111070 9.929693 8.105333 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893707 6.871957 5.985336 4.911934 4.828102 48 H 3.557458 5.133456 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712880287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000012 -0.000003 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3128 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000456 0.000000109 2 9 0.000000322 0.000000932 0.000000519 3 9 -0.000000120 0.000000514 0.000000026 4 8 -0.000000015 0.000000005 -0.000000062 5 7 0.000000457 0.000000038 0.000000435 6 7 0.000000590 -0.000000523 0.000000390 7 7 0.000000678 -0.000000330 0.000000699 8 7 -0.000000038 -0.000000149 -0.000000041 9 7 -0.000000448 -0.000001829 -0.000000882 10 6 0.000000729 -0.000000532 0.000000329 11 6 0.000000740 -0.000000107 0.000000332 12 6 0.000000340 0.000000152 0.000000353 13 6 0.000000032 0.000000289 0.000000137 14 6 -0.000000141 0.000000518 0.000000012 15 6 -0.000000412 0.000000710 -0.000000138 16 6 -0.000000236 0.000000405 -0.000000062 17 6 0.000000003 0.000000035 -0.000000161 18 6 -0.000000233 -0.000000099 -0.000000018 19 6 -0.000000469 -0.000001515 -0.000000842 20 6 -0.000000289 -0.000000465 -0.000000396 21 6 -0.000000179 -0.000000650 -0.000000431 22 6 -0.000000207 -0.000001033 -0.000000451 23 6 -0.000000378 -0.000001166 -0.000000693 24 6 -0.000000404 -0.000001045 -0.000000631 25 6 -0.000000432 -0.000000667 -0.000000453 26 6 0.000000043 0.000000525 0.000000222 27 6 0.000000012 0.000000412 0.000000040 28 6 -0.000000073 0.000000681 0.000000139 29 6 0.000000069 0.000000914 0.000000395 30 6 0.000000232 0.000001000 0.000000466 31 6 0.000000144 0.000000875 0.000000315 32 1 0.000000695 -0.000000875 0.000000359 33 1 0.000000717 0.000000213 0.000000678 34 1 -0.000000109 -0.000000114 -0.000000103 35 1 0.000000031 0.000000738 0.000000240 36 1 -0.000000103 0.000000038 -0.000000108 37 1 -0.000000032 -0.000000547 -0.000000212 38 1 -0.000000159 -0.000001131 -0.000000474 39 1 -0.000000566 -0.000001150 -0.000000764 40 1 -0.000000428 -0.000000554 -0.000000524 41 1 -0.000000131 0.000000182 -0.000000057 42 1 0.000000102 0.000001073 0.000000400 43 1 0.000000329 0.000001235 0.000000630 44 1 0.000000473 0.000000368 0.000000516 45 1 0.000000343 -0.000000026 0.000000324 46 1 -0.000000492 0.000000467 -0.000000291 47 1 -0.000000509 0.000000853 -0.000000181 48 1 -0.000000400 0.000000878 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.46D-11 DEPred=-4.52D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.20373104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 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2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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-3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.947600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926599 6.672198 2 9 0 -1.993581 10.817237 2.821825 3 9 0 2.363547 9.382191 -0.058458 4 8 0 1.085031 8.419799 4.465501 5 7 0 1.126382 11.195090 5.090720 6 7 0 2.138357 10.916544 5.943567 7 7 0 2.709308 12.614134 4.570793 8 7 0 -0.491439 7.381724 6.489784 9 7 0 3.767688 4.254621 11.992266 10 6 0 3.059545 11.790706 5.592833 11 6 0 1.488255 12.206431 4.283104 12 6 0 -0.102298 10.427910 5.114146 13 6 0 -0.055355 9.191509 4.177612 14 6 0 -1.350359 8.337796 4.372575 15 6 0 -1.366090 7.115840 3.443472 16 6 0 -1.476984 7.878972 5.802318 17 6 0 -2.193304 7.229900 8.033602 18 6 0 -0.873912 7.013868 7.765438 19 6 0 2.984735 4.723055 11.280286 20 6 0 0.121515 6.431386 8.682718 21 6 0 -0.114387 6.372654 10.060455 22 6 0 0.817966 5.811187 10.914696 23 6 0 2.013824 5.303015 10.398432 24 6 0 2.264739 5.363677 9.025159 25 6 0 1.323224 5.924316 8.178945 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176738 9.297969 1.963414 28 6 0 1.279858 9.738294 0.655713 29 6 0 0.315435 10.527907 0.056547 30 6 0 -0.796427 10.886761 0.807889 31 6 0 -0.896781 10.445714 2.113907 32 1 0 4.015544 11.841470 6.094883 33 1 0 0.838747 12.610018 3.519896 34 1 0 0.919197 7.979473 5.321642 35 1 0 -2.207799 8.972041 4.139014 36 1 0 -2.743519 7.004429 8.934292 37 1 0 -1.027597 6.783591 10.475242 38 1 0 0.628526 5.771690 11.980932 39 1 0 3.192396 4.969830 8.626552 40 1 0 1.512479 5.966228 7.113613 41 1 0 1.953122 8.681998 2.395797 42 1 0 0.435098 10.851230 -0.970227 43 1 0 -1.586106 11.502910 0.395105 44 1 0 -0.929110 11.081864 4.838009 45 1 0 -0.242585 10.104488 6.144839 46 1 0 -0.482450 6.499392 3.616571 47 1 0 -2.255722 6.510052 3.627329 48 1 0 -1.374943 7.425208 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479492 3.876187 5.597429 2.845145 0.000000 6 N 5.970031 5.179580 6.199133 3.086732 1.352416 7 N 7.663362 5.329624 5.656410 4.499090 2.188530 8 N 2.551467 5.245293 7.418375 2.767775 4.372241 9 N 9.342497 12.663219 13.171315 9.010968 10.137945 10 C 7.248490 5.844674 6.182431 4.066030 2.084225 11 C 6.630722 4.023478 5.252773 3.812406 1.343877 12 C 4.117048 2.997210 5.824925 2.421364 1.448713 13 C 4.044884 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875194 2.438541 3.848910 15 C 3.698406 3.805329 5.595539 2.958521 5.056296 16 C 1.734964 4.217062 7.166452 2.939982 4.275573 17 C 1.718592 6.330205 9.533031 4.989457 5.950093 18 C 2.540229 6.337081 8.792238 4.087014 5.351440 19 C 8.188027 11.552846 12.274386 7.982236 9.146116 20 C 3.985085 7.619671 9.494320 4.760995 6.050214 21 C 4.700178 8.699624 10.843887 6.077246 7.035173 22 C 6.072749 9.922696 11.642637 6.961917 7.937268 23 C 6.758696 10.191709 11.229806 6.765847 7.979719 24 C 6.291632 9.292791 9.933293 5.614452 7.126082 25 C 4.977396 7.977506 8.994108 4.480384 6.112032 26 C 5.272500 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704775 31 C 5.608278 1.357258 4.059555 3.682649 3.676435 32 H 8.034940 6.918927 6.829403 4.790682 3.126245 33 H 6.814258 3.423952 5.054552 4.302646 2.133598 34 H 4.124315 4.773496 5.744497 0.976917 3.230548 35 H 2.846437 2.277197 6.219661 3.354741 4.118793 36 H 2.454007 7.243077 10.611570 6.052368 6.878286 37 H 4.423935 8.705069 11.367120 6.577033 7.286565 38 H 6.769692 10.780642 12.688299 7.981390 8.782719 39 H 7.115329 9.735573 9.776775 5.801519 7.451468 40 H 4.919002 7.365066 7.989476 3.635275 5.619801 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431496 44 H 4.185126 2.295239 6.140510 3.358886 2.074062 45 H 3.535579 3.823142 6.767165 2.724136 2.043196 46 H 4.195041 4.643159 5.469559 2.620236 5.177937 47 H 3.434909 4.389692 6.570529 3.938311 5.960681 48 H 4.593043 3.474048 4.882171 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426930 0.000000 9 N 9.144545 11.228529 7.628646 0.000000 10 C 1.317482 1.358406 5.731765 9.911951 0.000000 11 C 2.200813 1.319075 5.662722 11.307443 2.087384 12 C 2.438695 3.602768 3.364976 10.019721 3.476148 13 C 3.302532 4.417274 2.968439 10.002867 4.296659 14 C 4.614011 5.899767 2.476770 10.046214 5.732266 15 C 5.742559 6.936207 3.180523 10.374205 6.786780 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059941 8.063289 2.302774 7.749628 7.372294 18 C 5.255841 7.376192 1.381629 6.857401 6.558237 19 C 8.219260 10.361577 6.488545 1.157307 9.072177 20 C 5.629143 7.863267 2.467350 5.383863 6.848483 21 C 6.532271 8.778708 3.729623 4.825811 7.706411 22 C 7.247084 9.492226 4.874523 3.504984 8.312733 23 C 7.167500 9.375369 5.086739 2.591423 8.141096 24 C 6.351891 8.521041 4.254075 3.506078 7.329343 25 C 5.530253 7.726167 2.875814 4.827494 6.642087 26 C 4.028889 4.377161 4.428328 11.341603 4.662745 27 C 4.402967 4.488223 5.190649 11.520688 4.788672 28 C 5.485134 5.063757 6.536613 12.836565 5.635143 29 C 6.175037 5.519184 7.206667 13.918820 6.306764 30 C 5.915153 5.425260 6.682981 13.780664 6.211387 31 C 4.909180 4.872599 5.357298 12.556627 5.437320 32 H 2.098146 2.150840 6.352810 9.612535 1.081002 33 H 3.229708 2.145554 6.158302 12.254484 3.146472 34 H 3.240297 5.024774 1.926591 8.153873 4.379512 35 H 5.091815 6.134266 3.316793 10.937735 6.148445 36 H 6.934104 8.957803 3.345121 7.701199 8.230999 37 H 6.902221 9.100671 4.065600 5.629547 8.100237 38 H 8.074583 10.298488 5.830887 3.486540 9.107481 39 H 6.608541 8.667060 4.894247 3.488626 7.466287 40 H 5.125072 7.217547 2.531497 5.640640 6.215362 41 H 4.196925 4.556766 4.942400 10.723177 4.594483 42 H 7.120808 6.243618 8.279354 14.921381 7.130505 43 H 6.708269 6.092764 7.438251 14.686556 6.977197 44 H 3.264804 3.956937 4.075653 10.947810 4.120872 45 H 2.523654 4.182059 2.755787 9.192150 3.748613 46 H 5.638686 6.963328 3.005651 9.656859 6.667034 47 H 6.640035 7.924738 3.473636 10.551805 7.746004 48 H 6.091838 6.952066 4.187236 11.338759 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562302 1.535140 0.000000 16 C 5.461461 2.976647 2.526549 1.506891 2.481698 17 C 7.237815 4.808617 4.825701 3.916773 4.665467 18 C 6.683502 4.390948 4.276056 3.673052 4.351096 19 C 10.353788 8.949660 8.925089 8.920531 9.277433 20 C 7.387538 5.362556 5.286355 4.937423 5.489185 21 C 8.365357 6.396188 6.523594 6.143403 6.775217 22 C 9.237231 7.470434 7.587988 7.340622 7.892490 23 C 9.237457 7.659387 7.622369 7.539137 7.942395 24 C 8.361417 6.822414 6.598019 6.600065 6.885363 25 C 7.393901 5.630938 5.346560 5.240361 5.574661 26 C 3.312228 2.515427 1.525467 2.537262 2.998428 27 C 3.733250 3.583269 2.536151 3.621078 3.663092 28 C 4.392391 4.718427 3.805988 4.763874 4.652946 29 C 4.696459 5.075806 4.348174 5.118550 5.093230 30 C 4.363304 4.385911 3.844229 4.417131 4.635802 31 C 3.673410 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222111 6.635887 7.636986 33 H 1.080384 2.861607 3.594191 4.875564 5.920569 34 H 4.389710 2.661080 1.930696 2.485962 3.081546 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161022 5.769730 5.885197 4.952578 5.662051 37 H 8.606932 6.548175 6.812009 6.305734 7.047749 38 H 10.069835 8.328700 8.547202 8.269703 8.869806 39 H 8.610344 7.278917 6.939995 7.076450 7.228380 40 H 6.852189 5.148978 4.634722 4.618817 4.803926 41 H 4.024879 3.829149 2.732846 3.865114 3.816758 42 H 5.526590 6.122711 5.430972 6.168528 6.056250 43 H 5.006313 5.062278 4.689683 5.088594 5.346712 44 H 2.723275 1.089737 2.184722 2.814958 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074392 4.221434 2.782926 2.168994 1.091234 47 H 6.848075 4.711419 3.512070 2.171571 1.091891 48 H 5.883467 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434115 2.792441 24 C 5.542012 4.933571 3.763131 2.452425 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763082 10.292237 6.769295 27 C 4.877805 7.244396 6.563976 10.535787 7.381046 28 C 6.127381 8.531597 7.912612 11.871849 8.758437 29 C 6.575979 8.989106 8.555117 12.914867 9.551435 30 C 5.869776 8.217957 7.963215 12.726333 9.094279 31 C 4.530914 6.860410 6.611952 11.482052 7.765375 32 H 6.779001 7.973394 7.071300 8.866951 7.150480 33 H 5.740632 7.649349 7.230126 11.270896 8.083603 34 H 2.445983 4.195742 3.181159 7.097616 3.785459 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820584 2.742202 2.723909 4.581780 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783513 4.021949 2.686500 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781186 6.924263 42 H 7.639224 10.054425 9.630717 13.933063 10.621333 43 H 6.510206 8.773479 8.659130 13.614191 9.865133 44 H 3.389480 5.162133 5.012133 9.861824 6.124748 45 H 2.567875 3.954237 3.546386 8.108528 4.479406 46 H 2.769445 4.792789 4.198931 8.597050 5.102474 47 H 2.685321 4.465122 4.391717 9.445819 5.586985 48 H 3.436884 5.698999 5.407387 10.257696 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033766 9.073284 9.029013 7.928278 6.721081 27 C 8.705548 9.613106 9.370694 8.156632 7.073601 28 C 10.085665 10.994646 10.729911 9.494993 8.434888 29 C 10.841082 11.849024 11.710620 10.531147 9.390530 30 C 10.317574 11.424327 11.447893 10.363335 9.135166 31 C 8.963794 10.093220 10.176067 9.142632 7.883918 32 H 7.917705 8.355801 8.079531 7.322134 6.826758 33 H 9.088019 10.045277 10.103829 9.211451 8.163336 34 H 5.109453 5.999496 5.842554 4.729578 3.542752 35 H 6.797254 8.065737 8.394294 7.543096 6.170721 36 H 2.929116 4.246175 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267687 9.061002 8.686967 7.420027 6.437887 42 H 11.917866 12.915108 12.748391 11.548531 10.429315 43 H 11.041036 12.199879 12.307102 11.269295 10.008650 44 H 7.079151 8.231551 8.542498 7.773709 6.544858 45 H 5.410644 6.504516 6.799896 6.087545 4.905424 46 H 6.455631 7.444953 7.325049 6.171686 4.940286 47 H 6.781542 7.939879 8.095295 7.133394 5.819721 48 H 7.837389 8.942271 8.944808 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621144 6.441421 7.202622 7.212409 33 H 3.159423 3.675125 4.079819 4.074779 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636458 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308959 8.319969 9.601898 10.029280 9.214233 37 H 8.332917 9.145076 10.510841 11.152257 10.504626 38 H 10.048667 10.634183 12.017436 12.841752 12.370583 39 H 8.152610 8.197138 9.483160 10.611980 10.585474 40 H 5.907133 6.143108 7.482451 8.487875 8.324953 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319675 3.649366 4.728943 5.435010 5.218840 47 H 4.008405 4.724710 5.634925 5.958565 5.406881 48 H 2.672290 3.194738 3.928178 4.238168 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475126 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010019 4.969376 0.000000 35 H 2.826931 7.126644 4.785355 3.487392 0.000000 36 H 7.859424 8.783174 8.577350 5.236166 5.210872 37 H 9.129085 8.378721 9.263225 5.637352 6.806613 38 H 11.024122 9.108222 10.880995 7.021747 8.932114 39 H 9.440404 7.369285 9.486309 5.014760 8.081942 40 H 7.132138 6.466963 7.583446 2.759764 5.632372 41 H 3.363347 5.283851 4.234946 3.181684 4.520640 42 H 3.383818 7.982227 4.839160 6.933178 6.051495 43 H 2.132395 7.998786 4.107301 6.554534 4.561650 44 H 2.797582 5.158134 2.682908 3.643483 2.564174 45 H 4.097905 4.599051 3.786460 2.557944 3.027843 46 H 4.243010 7.410249 6.252572 2.657541 3.060027 47 H 4.430192 8.593115 6.840823 3.887159 2.515056 48 H 3.071199 7.888897 5.748344 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282466 4.951335 4.297472 0.000000 40 H 4.744075 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818507 10.104418 7.357874 5.461443 42 H 11.090581 12.234538 13.913003 11.588431 9.506443 43 H 9.720784 11.144194 13.114224 11.544346 9.240910 44 H 6.057812 7.089658 9.035791 8.288355 6.108147 45 H 4.862724 5.513347 7.320653 6.657530 4.598257 46 H 5.800487 6.886169 8.469141 6.398747 4.061195 47 H 5.352215 6.962544 8.868300 7.552914 5.162292 48 H 6.692205 8.111074 9.929694 8.105318 5.719424 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388984 6.052363 4.763451 4.409806 47 H 4.893709 6.871962 5.985339 4.911935 4.828099 48 H 3.557462 5.133461 4.547529 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715637039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000021 0.000009 -0.000013 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000473 0.000000004 2 9 0.000000340 0.000000895 0.000000512 3 9 -0.000000203 0.000000543 0.000000023 4 8 -0.000000170 0.000000030 -0.000000044 5 7 0.000000702 -0.000000300 0.000000572 6 7 0.000000369 -0.000000333 -0.000000128 7 7 0.000000998 -0.000000226 0.000000334 8 7 -0.000000484 0.000000231 -0.000000252 9 7 -0.000000524 -0.000001788 -0.000000956 10 6 0.000000638 -0.000000714 0.000000728 11 6 0.000000355 -0.000000076 0.000000823 12 6 0.000000462 0.000000236 0.000000348 13 6 0.000000103 0.000000366 0.000000114 14 6 -0.000000043 0.000000572 0.000000165 15 6 -0.000000400 0.000000647 -0.000000145 16 6 0.000000122 0.000000103 0.000000205 17 6 -0.000000304 0.000000132 0.000000094 18 6 0.000000063 -0.000000194 -0.000000662 19 6 -0.000000460 -0.000001503 -0.000000814 20 6 -0.000000181 -0.000000550 -0.000000246 21 6 -0.000000155 -0.000000794 -0.000000218 22 6 -0.000000261 -0.000001072 -0.000000562 23 6 -0.000000342 -0.000001199 -0.000000600 24 6 -0.000000483 -0.000000880 -0.000000642 25 6 -0.000000240 -0.000000649 -0.000000534 26 6 0.000000144 0.000000503 0.000000126 27 6 -0.000000184 0.000000444 0.000000165 28 6 0.000000108 0.000000494 0.000000216 29 6 0.000000123 0.000000952 0.000000223 30 6 0.000000142 0.000001076 0.000000475 31 6 0.000000237 0.000000717 0.000000605 32 1 0.000000776 -0.000000821 0.000000330 33 1 0.000000728 0.000000272 0.000000639 34 1 -0.000000103 -0.000000065 -0.000000109 35 1 -0.000000005 0.000000743 0.000000197 36 1 -0.000000147 0.000000005 -0.000000007 37 1 -0.000000132 -0.000000650 -0.000000220 38 1 -0.000000226 -0.000001254 -0.000000510 39 1 -0.000000496 -0.000001037 -0.000000764 40 1 -0.000000406 -0.000000452 -0.000000459 41 1 -0.000000185 0.000000220 -0.000000089 42 1 0.000000105 0.000001080 0.000000355 43 1 0.000000281 0.000001291 0.000000599 44 1 0.000000496 0.000000326 0.000000498 45 1 0.000000373 0.000000038 0.000000224 46 1 -0.000000564 0.000000503 -0.000000311 47 1 -0.000000523 0.000000818 -0.000000212 48 1 -0.000000395 0.000000845 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000131 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 8.09D-11 DEPred=-1.95D-11 R=-4.16D+00 Trust test=-4.16D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.27691634D-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= 2.43473504D-03 Quartic linear search produced a step of -0.90537. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 -0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 -0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 -0.00000 0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 0.00000 0.00000 2.11261 A49 2.09397 0.00000 0.00000 -0.00000 0.00000 2.09398 A50 2.07660 0.00000 -0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 -0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 0.00000 3.14221 D1 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 -0.00000 0.00000 -0.00000 3.11354 D3 0.00689 0.00000 -0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 -0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 -0.00001 -0.00000 -0.00001 1.26336 D6 -0.84482 -0.00000 -0.00001 -0.00000 -0.00001 -0.84483 D7 -2.94321 0.00000 -0.00000 -0.00000 -0.00001 -2.94322 D8 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.389550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926599 6.672199 2 9 0 -1.993575 10.817243 2.821830 3 9 0 2.363538 9.382177 -0.058464 4 8 0 1.085029 8.419790 4.465498 5 7 0 1.126394 11.195085 5.090714 6 7 0 2.138377 10.916532 5.943548 7 7 0 2.709313 12.614137 4.570787 8 7 0 -0.491442 7.381727 6.489787 9 7 0 3.767689 4.254630 11.992271 10 6 0 3.059560 11.790699 5.592815 11 6 0 1.488257 12.206436 4.283106 12 6 0 -0.102288 10.427908 5.114147 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350361 8.337800 4.372578 15 6 0 -1.366102 7.115844 3.443474 16 6 0 -1.476986 7.878975 5.802321 17 6 0 -2.193307 7.229899 8.033603 18 6 0 -0.873915 7.013867 7.765440 19 6 0 2.984735 4.723063 11.280291 20 6 0 0.121513 6.431387 8.682720 21 6 0 -0.114408 6.372615 10.060453 22 6 0 0.817946 5.811151 10.914693 23 6 0 2.013824 5.303020 10.398436 24 6 0 2.264757 5.363721 9.025167 25 6 0 1.323241 5.924358 8.178953 26 6 0 0.067496 9.650290 2.727966 27 6 0 1.176735 9.297961 1.963411 28 6 0 1.279854 9.738285 0.655710 29 6 0 0.315432 10.527903 0.056547 30 6 0 -0.796425 10.886761 0.807891 31 6 0 -0.896778 10.445715 2.113909 32 1 0 4.015565 11.841459 6.094856 33 1 0 0.838741 12.610030 3.519908 34 1 0 0.919197 7.979470 5.321643 35 1 0 -2.207798 8.972049 4.139019 36 1 0 -2.743523 7.004427 8.934292 37 1 0 -1.027635 6.783518 10.475236 38 1 0 0.628490 5.771622 11.980926 39 1 0 3.192430 4.969906 8.626565 40 1 0 1.512511 5.966299 7.113625 41 1 0 1.953117 8.681987 2.395793 42 1 0 0.435094 10.851225 -0.970228 43 1 0 -1.586103 11.502914 0.395109 44 1 0 -0.929100 11.081863 4.838012 45 1 0 -0.242573 10.104487 6.144840 46 1 0 -0.482466 6.499390 3.616572 47 1 0 -2.255738 6.510063 3.627331 48 1 0 -1.374952 7.425214 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479502 3.876184 5.597427 2.845149 0.000000 6 N 5.970047 5.179576 6.199120 3.086729 1.352415 7 N 7.663372 5.329618 5.656420 4.499103 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372242 9 N 9.342498 12.663215 13.171316 9.010967 10.137940 10 C 7.248504 5.844668 6.182425 4.066035 2.084225 11 C 6.630729 4.023473 5.252788 3.812420 1.343877 12 C 4.117056 2.997209 5.824925 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875194 2.438541 3.848910 15 C 3.698400 3.805327 5.595538 2.958522 5.056297 16 C 1.734963 4.217061 7.166452 2.939982 4.275577 17 C 1.718592 6.330206 9.533031 4.989459 5.950102 18 C 2.540229 6.337080 8.792239 4.087016 5.351446 19 C 8.188028 11.552842 12.274387 7.982235 9.146112 20 C 3.985085 7.619670 9.494322 4.760995 6.050216 21 C 4.700176 8.699634 10.843899 6.077260 7.035205 22 C 6.072748 9.922703 11.642648 6.961929 7.937293 23 C 6.758697 10.191705 11.229807 6.765846 7.979717 24 C 6.291634 9.292776 9.933283 5.614437 7.126051 25 C 4.977399 7.977491 8.994097 4.480366 6.112000 26 C 5.272502 2.370360 3.620481 2.359771 3.015001 27 C 6.427276 3.618835 2.345969 2.653306 3.658092 28 C 7.589748 4.070819 1.345819 4.036195 4.670662 29 C 7.834294 3.614143 2.349607 4.947249 5.142532 30 C 6.921645 2.343918 3.605512 4.796239 4.704771 31 C 5.608280 1.357258 4.059555 3.682649 3.676431 32 H 8.034957 6.918921 6.829392 4.790685 3.126245 33 H 6.814260 3.423947 5.054581 4.302663 2.133599 34 H 4.124318 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277195 6.219661 3.354741 4.118792 36 H 2.454006 7.243078 10.611571 6.052370 6.878296 37 H 4.423932 8.705091 11.367142 6.577058 7.286621 38 H 6.769690 10.780656 12.688317 7.981408 8.782760 39 H 7.115332 9.735550 9.776754 5.801492 7.451416 40 H 4.919007 7.365039 7.989452 3.635236 5.619739 41 H 6.570230 4.507461 2.584973 2.259647 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109922 43 H 7.357140 2.554438 4.505876 5.762696 5.431491 44 H 4.185132 2.295238 6.140511 3.358886 2.074061 45 H 3.535591 3.823143 6.767165 2.724136 2.043197 46 H 4.195034 4.643159 5.469561 2.620239 5.177941 47 H 3.434900 4.389688 6.570528 3.938312 5.960682 48 H 4.593039 3.474046 4.882169 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426936 0.000000 9 N 9.144541 11.228532 7.628647 0.000000 10 C 1.317482 1.358406 5.731771 9.911952 0.000000 11 C 2.200812 1.319075 5.662726 11.307442 2.087384 12 C 2.438696 3.602768 3.364973 10.019714 3.476148 13 C 3.302528 4.417280 2.968438 10.002864 4.296660 14 C 4.614011 5.899771 2.476771 10.046215 5.732268 15 C 5.742558 6.936214 3.180526 10.374212 6.786782 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059957 8.063299 2.302774 7.749629 7.372310 18 C 5.255852 7.376201 1.381629 6.857402 6.558250 19 C 8.219259 10.361581 6.488546 1.157307 9.072180 20 C 5.629150 7.863276 2.467350 5.383864 6.848493 21 C 6.532314 8.778748 3.729627 4.825811 7.706458 22 C 7.247120 9.492262 4.874526 3.504984 8.312774 23 C 7.167500 9.375374 5.086739 2.591423 8.141101 24 C 6.351855 8.521013 4.254073 3.506079 7.329311 25 C 5.530216 7.726138 2.875810 4.827494 6.642053 26 C 4.028881 4.377165 4.428328 11.341601 4.662741 27 C 4.402956 4.488232 5.190650 11.520688 4.788668 28 C 5.485122 5.063764 6.536613 12.836565 5.635137 29 C 6.175026 5.519185 7.206667 13.918819 6.306755 30 C 5.915143 5.425257 6.682980 13.780662 6.211379 31 C 4.909172 4.872596 5.357297 12.556624 5.437314 32 H 2.098146 2.150840 6.352817 9.612539 1.081002 33 H 3.229708 2.145554 6.158305 12.254483 3.146472 34 H 3.240293 5.024782 1.926592 8.153871 4.379515 35 H 5.091814 6.134264 3.316793 10.937735 6.148444 36 H 6.934123 8.957814 3.345121 7.701201 8.231017 37 H 6.902292 9.100737 4.065608 5.629547 8.100312 38 H 8.074638 10.298543 5.830891 3.486540 9.107543 39 H 6.608477 8.667006 4.894242 3.488627 7.466224 40 H 5.124998 7.217487 2.531489 5.640639 6.215292 41 H 4.196913 4.556779 4.942401 10.723178 4.594481 42 H 7.120796 6.243619 8.279354 14.921381 7.130496 43 H 6.708261 6.092757 7.438250 14.686553 6.977188 44 H 3.264806 3.956933 4.075649 10.947801 4.120872 45 H 2.523659 4.182058 2.755784 9.192142 3.748616 46 H 5.638686 6.963340 3.005655 9.656867 6.667041 47 H 6.640036 7.924743 3.473642 10.551817 7.746008 48 H 6.091833 6.952070 4.187239 11.338765 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544830 1.563289 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526550 1.506891 2.481697 17 C 7.237821 4.808622 4.825704 3.916773 4.665465 18 C 6.683507 4.390950 4.276057 3.673053 4.351096 19 C 10.353788 8.949654 8.925087 8.920532 9.277440 20 C 7.387543 5.362554 5.286354 4.937424 5.489188 21 C 8.365389 6.396209 6.523607 6.143407 6.775215 22 C 9.237258 7.470450 7.587998 7.340626 7.892491 23 C 9.237458 7.659381 7.622366 7.539138 7.942400 24 C 8.361390 6.822388 6.598003 6.600062 6.885374 25 C 7.393874 5.630909 5.346543 5.240358 5.574672 26 C 3.312235 2.515427 1.525467 2.537262 2.998428 27 C 3.733263 3.583269 2.536151 3.621078 3.663091 28 C 4.392403 4.718427 3.805988 4.763874 4.652946 29 C 4.696466 5.075806 4.348174 5.118549 5.093228 30 C 4.363305 4.385910 3.844229 4.417130 4.635800 31 C 3.673411 3.103700 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222111 6.635889 7.636988 33 H 1.080384 2.861606 3.594201 4.875568 5.920578 34 H 4.389718 2.661077 1.930696 2.485964 3.081551 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161029 5.769736 5.885200 4.952577 5.662048 37 H 8.606987 6.548216 6.812034 6.305743 7.047743 38 H 10.069879 8.328727 8.547219 8.269709 8.869804 39 H 8.610296 7.278875 6.939970 7.076444 7.228395 40 H 6.852134 5.148927 4.634689 4.618809 4.803944 41 H 4.024896 3.829148 2.732846 3.865114 3.816759 42 H 5.526596 6.122711 5.430972 6.168527 6.056248 43 H 5.006311 5.062278 4.689683 5.088593 5.346710 44 H 2.723269 1.089737 2.184721 2.814955 4.226702 45 H 3.298486 1.089316 2.176825 2.736657 4.182306 46 H 6.074404 4.221435 2.782927 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292235 6.769295 27 C 4.877805 7.244397 6.563977 10.535787 7.381047 28 C 6.127381 8.531597 7.912612 11.871849 8.758437 29 C 6.575979 8.989106 8.555117 12.914867 9.551436 30 C 5.869776 8.217958 7.963215 12.726331 9.094279 31 C 4.530913 6.860411 6.611952 11.482049 7.765374 32 H 6.779009 7.973413 7.071315 8.866956 7.150494 33 H 5.740634 7.649350 7.230129 11.270895 8.083605 34 H 2.445985 4.195744 3.181160 7.097614 3.785459 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066604 4.644428 2.672500 3.401540 39 H 6.184050 5.870718 4.631897 2.673262 3.401413 40 H 3.783509 4.021957 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781187 6.924264 42 H 7.639223 10.054425 9.630717 13.933063 10.621333 43 H 6.510205 8.773479 8.659130 13.614188 9.865132 44 H 3.389478 5.162136 5.012133 9.861816 6.124745 45 H 2.567878 3.954244 3.546388 8.108520 4.479404 46 H 2.769444 4.792784 4.198931 8.597057 5.102477 47 H 2.685322 4.465119 4.391719 9.445831 5.586991 48 H 3.436884 5.698997 5.407388 10.257702 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029012 7.928264 6.721066 27 C 8.705560 9.613117 9.370694 8.156619 7.073587 28 C 10.085677 10.994657 10.729911 9.494981 8.434875 29 C 10.841094 11.849034 11.710619 10.531135 9.390517 30 C 10.317585 11.424337 11.447891 10.363322 9.135152 31 C 8.963805 10.093229 10.176065 9.142618 7.883903 32 H 7.917758 8.355849 8.079539 7.322100 6.826724 33 H 9.088045 10.045299 10.103829 9.211427 8.163312 34 H 5.109466 5.999506 5.842553 4.729563 3.542734 35 H 6.797258 8.065740 8.394294 7.543092 6.170716 36 H 2.929108 4.246170 5.260310 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267700 9.061014 8.686967 7.420015 6.437873 42 H 11.917878 12.915118 12.748391 11.548519 10.429302 43 H 11.041047 12.199888 12.307100 11.269282 10.008636 44 H 7.079169 8.231564 8.542491 7.773683 6.544830 45 H 5.410667 6.504532 6.799889 6.087516 4.905392 46 H 6.455628 7.444952 7.325055 6.171700 4.940299 47 H 6.781536 7.939877 8.095305 7.133415 5.819742 48 H 7.837389 8.942272 8.944812 7.837676 6.554633 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621136 6.441410 7.202610 7.212398 33 H 3.159438 3.675150 4.079845 4.074798 3.605338 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332940 9.145099 10.510864 11.152280 10.504648 38 H 10.048684 10.634201 12.017454 12.841769 12.370600 39 H 8.152587 8.197115 9.483138 10.611958 10.585452 40 H 5.907103 6.143079 7.482425 8.487850 8.324928 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708102 6.128455 5.422336 46 H 3.319676 3.649368 4.728945 5.435011 5.218840 47 H 4.008404 4.724709 5.634923 5.958562 5.406878 48 H 2.672289 3.194736 3.928175 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010021 4.969387 0.000000 35 H 2.826930 7.126644 4.785353 3.487393 0.000000 36 H 7.859424 8.783197 8.577351 5.236169 5.210872 37 H 9.129108 8.378805 9.263271 5.637374 6.806622 38 H 11.024137 9.108294 10.881031 7.021763 8.932120 39 H 9.440381 7.369216 9.486268 5.014736 8.081935 40 H 7.132111 6.466891 7.583398 2.759725 5.632364 41 H 3.363346 5.283845 4.234973 3.181685 4.520640 42 H 3.383818 7.982214 4.839179 6.933179 6.051494 43 H 2.132395 7.998775 4.107303 6.554534 4.561649 44 H 2.797582 5.158134 2.682900 3.643479 2.564171 45 H 4.097905 4.599054 3.786456 2.557940 3.027845 46 H 4.243010 7.410254 6.252588 2.657548 3.060027 47 H 4.430189 8.593119 6.840829 3.887166 2.515055 48 H 3.071197 7.888894 5.748353 3.758132 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818530 10.104436 7.357850 5.461414 42 H 11.090581 12.234560 13.913021 11.588410 9.506420 43 H 9.720784 11.144216 13.114239 11.544324 9.240886 44 H 6.057816 7.089696 9.035816 8.288315 6.108100 45 H 4.862733 5.513392 7.320681 6.657486 4.598203 46 H 5.800482 6.886161 8.469137 6.398766 4.061219 47 H 5.352211 6.962529 8.868292 7.552943 5.162327 48 H 6.692202 8.111071 9.929693 8.105329 5.719436 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490859 6.388984 6.052363 4.763450 4.409808 47 H 4.893710 6.871959 5.985335 4.911932 4.828102 48 H 3.557460 5.133458 4.547527 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714062819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000005 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000019 -0.000008 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3512 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000504 0.000000128 2 9 0.000000334 0.000000926 0.000000523 3 9 -0.000000132 0.000000513 0.000000020 4 8 -0.000000046 0.000000050 -0.000000078 5 7 0.000000549 0.000000006 0.000000395 6 7 0.000000469 -0.000000462 0.000000397 7 7 0.000000770 -0.000000332 0.000000504 8 7 -0.000000194 0.000000120 -0.000000177 9 7 -0.000000471 -0.000001809 -0.000000902 10 6 0.000000671 -0.000000572 0.000000344 11 6 0.000000674 -0.000000070 0.000000580 12 6 0.000000371 0.000000131 0.000000302 13 6 -0.000000004 0.000000267 0.000000149 14 6 -0.000000091 0.000000523 0.000000053 15 6 -0.000000390 0.000000709 -0.000000123 16 6 0.000000033 0.000000230 0.000000095 17 6 -0.000000222 -0.000000025 -0.000000093 18 6 -0.000000152 -0.000000078 -0.000000312 19 6 -0.000000520 -0.000001487 -0.000000884 20 6 -0.000000232 -0.000000549 -0.000000306 21 6 -0.000000129 -0.000000617 -0.000000269 22 6 -0.000000224 -0.000001080 -0.000000504 23 6 -0.000000336 -0.000001192 -0.000000606 24 6 -0.000000410 -0.000000970 -0.000000600 25 6 -0.000000364 -0.000000766 -0.000000547 26 6 0.000000053 0.000000507 0.000000206 27 6 -0.000000018 0.000000419 0.000000074 28 6 -0.000000063 0.000000649 0.000000146 29 6 0.000000104 0.000000910 0.000000346 30 6 0.000000225 0.000001022 0.000000477 31 6 0.000000167 0.000000839 0.000000378 32 1 0.000000724 -0.000000868 0.000000352 33 1 0.000000738 0.000000233 0.000000712 34 1 -0.000000166 -0.000000115 -0.000000139 35 1 0.000000010 0.000000731 0.000000215 36 1 -0.000000123 0.000000021 -0.000000071 37 1 -0.000000071 -0.000000591 -0.000000224 38 1 -0.000000193 -0.000001176 -0.000000498 39 1 -0.000000543 -0.000001097 -0.000000773 40 1 -0.000000415 -0.000000490 -0.000000490 41 1 -0.000000153 0.000000184 -0.000000069 42 1 0.000000099 0.000001072 0.000000391 43 1 0.000000314 0.000001251 0.000000620 44 1 0.000000482 0.000000381 0.000000549 45 1 0.000000378 -0.000000033 0.000000287 46 1 -0.000000508 0.000000478 -0.000000299 47 1 -0.000000509 0.000000837 -0.000000187 48 1 -0.000000404 0.000000867 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000036 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.27D-11 DEPred=-7.39D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.27602561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.089812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926578 6.672191 2 9 0 -1.993572 10.817252 2.821837 3 9 0 2.363529 9.382175 -0.058470 4 8 0 1.085028 8.419786 4.465494 5 7 0 1.126400 11.195080 5.090715 6 7 0 2.138385 10.916523 5.943545 7 7 0 2.709322 12.614126 4.570783 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767690 4.254652 11.992282 10 6 0 3.059571 11.790686 5.592809 11 6 0 1.488264 12.206430 4.283106 12 6 0 -0.102283 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366107 7.115849 3.443470 16 6 0 -1.476986 7.878972 5.802319 17 6 0 -2.193313 7.229879 8.033595 18 6 0 -0.873916 7.013861 7.765437 19 6 0 2.984736 4.723079 11.280300 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114414 6.372610 10.060452 22 6 0 0.817940 5.811150 10.914695 23 6 0 2.013824 5.303030 10.398442 24 6 0 2.264763 5.363736 9.025175 25 6 0 1.323246 5.924367 8.178958 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963408 28 6 0 1.279848 9.738286 0.655707 29 6 0 0.315428 10.527908 0.056548 30 6 0 -0.796427 10.886770 0.807895 31 6 0 -0.896778 10.445722 2.113913 32 1 0 4.015577 11.841442 6.094846 33 1 0 0.838747 12.610028 3.519912 34 1 0 0.919196 7.979468 5.321639 35 1 0 -2.207798 8.972054 4.139022 36 1 0 -2.743531 7.004398 8.934280 37 1 0 -1.027647 6.783504 10.475232 38 1 0 0.628480 5.771618 11.980926 39 1 0 3.192441 4.969931 8.626576 40 1 0 1.512521 5.966312 7.113631 41 1 0 1.953111 8.681982 2.395787 42 1 0 0.435089 10.851231 -0.970227 43 1 0 -1.586103 11.502926 0.395116 44 1 0 -0.929095 11.081863 4.838020 45 1 0 -0.242564 10.104481 6.144842 46 1 0 -0.482471 6.499393 3.616564 47 1 0 -2.255743 6.510068 3.627329 48 1 0 -1.374962 7.425221 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479517 3.876182 5.597429 2.845149 0.000000 6 N 5.970064 5.179574 6.199121 3.086729 1.352415 7 N 7.663388 5.329614 5.656417 4.499101 2.188530 8 N 2.551467 5.245290 7.418376 2.767775 4.372236 9 N 9.342498 12.663212 13.171324 9.010969 10.137928 10 C 7.248521 5.844665 6.182423 4.066034 2.084225 11 C 6.630743 4.023469 5.252789 3.812419 1.343877 12 C 4.117070 2.997209 5.824926 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875192 2.438540 3.848910 15 C 3.698391 3.805329 5.595535 2.958521 5.056297 16 C 1.734964 4.217063 7.166451 2.939983 4.275579 17 C 1.718592 6.330210 9.533032 4.989463 5.950114 18 C 2.540229 6.337081 8.792240 4.087018 5.351448 19 C 8.188028 11.552839 12.274394 7.982237 9.146101 20 C 3.985085 7.619669 9.494325 4.760998 6.050214 21 C 4.700175 8.699633 10.843904 6.077265 7.035206 22 C 6.072747 9.922701 11.642655 6.961933 7.937291 23 C 6.758696 10.191703 11.229813 6.765848 7.979708 24 C 6.291634 9.292774 9.933287 5.614437 7.126038 25 C 4.977399 7.977490 8.994100 4.480366 6.111989 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142532 30 C 6.921649 2.343918 3.605512 4.796239 4.704770 31 C 5.608284 1.357258 4.059555 3.682649 3.676430 32 H 8.034975 6.918918 6.829389 4.790683 3.126245 33 H 6.814273 3.423942 5.054583 4.302663 2.133598 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243083 10.611571 6.052375 6.878312 37 H 4.423931 8.705090 11.367147 6.577064 7.286628 38 H 6.769689 10.780654 12.688324 7.981413 8.782761 39 H 7.115333 9.735548 9.776758 5.801491 7.451397 40 H 4.919008 7.365039 7.989453 3.635232 5.619724 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357143 2.554438 4.505876 5.762696 5.431490 44 H 4.185145 2.295239 6.140514 3.358887 2.074062 45 H 3.535609 3.823144 6.767165 2.724135 2.043197 46 H 4.195026 4.643159 5.469554 2.620237 5.177940 47 H 3.434885 4.389691 6.570525 3.938311 5.960682 48 H 4.593030 3.474047 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426930 0.000000 9 N 9.144527 11.228518 7.628648 0.000000 10 C 1.317482 1.358406 5.731766 9.911937 0.000000 11 C 2.200812 1.319075 5.662720 11.307429 2.087384 12 C 2.438696 3.602768 3.364968 10.019704 3.476148 13 C 3.302528 4.417278 2.968437 10.002863 4.296658 14 C 4.614011 5.899769 2.476771 10.046217 5.732267 15 C 5.742558 6.936210 3.180532 10.374224 6.786780 16 C 4.724148 6.439219 1.300447 8.885830 5.993809 17 C 6.059972 8.063313 2.302774 7.749628 7.372326 18 C 5.255856 7.376204 1.381629 6.857402 6.558254 19 C 8.219246 10.361568 6.488547 1.157307 9.072167 20 C 5.629149 7.863274 2.467351 5.383864 6.848492 21 C 6.532318 8.778752 3.729627 4.825811 7.706463 22 C 7.247119 9.492262 4.874526 3.504984 8.312775 23 C 7.167491 9.375364 5.086740 2.591423 8.141091 24 C 6.351838 8.520997 4.254074 3.506079 7.329293 25 C 5.530203 7.726125 2.875811 4.827494 6.642039 26 C 4.028880 4.377161 4.428327 11.341602 4.662739 27 C 4.402956 4.488229 5.190650 11.520692 4.788666 28 C 5.485122 5.063761 6.536613 12.836570 5.635134 29 C 6.175025 5.519181 7.206667 13.918823 6.306752 30 C 5.915142 5.425252 6.682980 13.780663 6.211375 31 C 4.909171 4.872592 5.357296 12.556624 5.437311 32 H 2.098146 2.150840 6.352812 9.612523 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240291 5.024778 1.926592 8.153873 4.379512 35 H 5.091814 6.134263 3.316792 10.937735 6.148443 36 H 6.934142 8.957833 3.345121 7.701200 8.231037 37 H 6.902303 9.100748 4.065607 5.629546 8.100325 38 H 8.074642 10.298546 5.830891 3.486539 9.107548 39 H 6.608453 8.666983 4.894244 3.488627 7.466197 40 H 5.124978 7.217468 2.531492 5.640639 6.215271 41 H 4.196914 4.556777 4.942401 10.723184 4.594480 42 H 7.120795 6.243615 8.279354 14.921385 7.130493 43 H 6.708259 6.092753 7.438249 14.686553 6.977184 44 H 3.264806 3.956934 4.075642 10.947788 4.120872 45 H 2.523658 4.182059 2.755776 9.192127 3.748616 46 H 5.638685 6.963335 3.005663 9.656883 6.667037 47 H 6.640035 7.924740 3.473647 10.551829 7.746006 48 H 6.091833 6.952067 4.187244 11.338778 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461466 2.976650 2.526551 1.506891 2.481697 17 C 7.237834 4.808632 4.825708 3.916773 4.665460 18 C 6.683510 4.390950 4.276059 3.673053 4.351098 19 C 10.353776 8.949644 8.925086 8.920534 9.277450 20 C 7.387540 5.362551 5.286355 4.937425 5.489193 21 C 8.365391 6.396208 6.523609 6.143408 6.775218 22 C 9.237256 7.470446 7.587999 7.340627 7.892496 23 C 9.237449 7.659373 7.622366 7.539140 7.942410 24 C 8.361377 6.822377 6.598002 6.600065 6.885386 25 C 7.393863 5.630900 5.346541 5.240360 5.574683 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583270 2.536151 3.621077 3.663089 28 C 4.392403 4.718429 3.805988 4.763873 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093226 30 C 4.363302 4.385911 3.844229 4.417130 4.635799 31 C 3.673407 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861606 3.594200 4.875566 5.920576 34 H 4.389715 2.661075 1.930695 2.485964 3.081553 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161045 5.769748 5.885205 4.952577 5.662041 37 H 8.606994 6.548218 6.812037 6.305742 7.047743 38 H 10.069879 8.328725 8.547221 8.269709 8.869808 39 H 8.610277 7.278862 6.939967 7.076448 7.228410 40 H 6.852119 5.148915 4.634686 4.618813 4.803958 41 H 4.024896 3.829149 2.732846 3.865113 3.816756 42 H 5.526595 6.122712 5.430973 6.168526 6.056246 43 H 5.006308 5.062279 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814955 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182306 46 H 6.074401 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563978 10.535791 7.381049 28 C 6.127381 8.531599 7.912614 11.871854 8.758440 29 C 6.575979 8.989108 8.555118 12.914870 9.551437 30 C 5.869776 8.217960 7.963217 12.726332 9.094280 31 C 4.530914 6.860414 6.611953 11.482049 7.765374 32 H 6.779011 7.973430 7.071320 8.866942 7.150493 33 H 5.740635 7.649361 7.230130 11.270885 8.083603 34 H 2.445985 4.195748 3.181163 7.097616 3.785462 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781193 6.924267 42 H 7.639223 10.054426 9.630718 13.933067 10.621335 43 H 6.510206 8.773482 8.659131 13.614188 9.865133 44 H 3.389479 5.162144 5.012131 9.861804 6.124740 45 H 2.567880 3.954257 3.546388 8.108507 4.479398 46 H 2.769445 4.792781 4.198935 8.597073 5.102486 47 H 2.685320 4.465109 4.391718 9.445841 5.586994 48 H 3.436883 5.698992 5.407390 10.257714 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029013 7.928265 6.721067 27 C 8.705564 9.613122 9.370698 8.156622 7.073588 28 C 10.085681 10.994662 10.729916 9.494984 8.434877 29 C 10.841096 11.849037 11.710622 10.531137 9.390518 30 C 10.317586 11.424338 11.447892 10.363323 9.135153 31 C 8.963806 10.093229 10.176065 9.142618 7.883903 32 H 7.917764 8.355851 8.079529 7.322080 6.826709 33 H 9.088045 10.045296 10.103821 9.211415 8.163302 34 H 5.109470 5.999510 5.842555 4.729564 3.542734 35 H 6.797256 8.065739 8.394293 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061020 8.686972 7.420018 6.437875 42 H 11.917880 12.915121 12.748395 11.548522 10.429304 43 H 11.041047 12.199888 12.307100 11.269282 10.008637 44 H 7.079164 8.231556 8.542480 7.773671 6.544820 45 H 5.410664 6.504526 6.799877 6.087501 4.905379 46 H 6.455635 7.444962 7.325069 6.171716 4.940314 47 H 6.781537 7.939881 8.095314 7.133427 5.819753 48 H 7.837392 8.942278 8.944823 7.837689 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621132 6.441406 7.202606 7.212394 33 H 3.159437 3.675150 4.079846 4.074798 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045191 4.093227 36 H 7.308964 8.319972 9.601901 10.029282 9.214237 37 H 8.332943 9.145103 10.510867 11.152282 10.504649 38 H 10.048686 10.634206 12.017459 12.841772 12.370601 39 H 8.152586 8.197117 9.483141 10.611960 10.585453 40 H 5.907103 6.143079 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010017 4.969384 0.000000 35 H 2.826930 7.126643 4.785351 3.487392 0.000000 36 H 7.859429 8.783219 8.577365 5.236173 5.210872 37 H 9.129108 8.378820 9.263275 5.637379 6.806619 38 H 11.024138 9.108301 10.881031 7.021768 8.932118 39 H 9.440380 7.369185 9.486252 5.014734 8.081937 40 H 7.132111 6.466867 7.583386 2.759721 5.632366 41 H 3.363346 5.283843 4.234974 3.181685 4.520639 42 H 3.383818 7.982210 4.839179 6.933179 6.051494 43 H 2.132395 7.998771 4.107300 6.554534 4.561650 44 H 2.797584 5.158135 2.682901 3.643477 2.564171 45 H 4.097906 4.599055 3.786457 2.557935 3.027845 46 H 4.243008 7.410250 6.252584 2.657550 3.060027 47 H 4.430190 8.593117 6.840827 3.887166 2.515056 48 H 3.071196 7.888893 5.748351 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818536 10.104443 7.357853 5.461413 42 H 11.090582 12.234563 13.913024 11.588413 9.506421 43 H 9.720788 11.144216 13.114239 11.544325 9.240887 44 H 6.057826 7.089694 9.035810 8.288301 6.108089 45 H 4.862748 5.513394 7.320676 6.657467 4.598186 46 H 5.800477 6.886165 8.469146 6.398785 4.061237 47 H 5.352198 6.962525 8.868294 7.552959 5.162342 48 H 6.692195 8.111071 9.929698 8.105345 5.719451 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510914 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490852 6.388979 6.052360 4.763450 4.409807 47 H 4.893707 6.871957 5.985336 4.911932 4.828102 48 H 3.557460 5.133456 4.547526 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713164192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000009 -0.000005 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2430 612. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000000517 0.000000075 2 9 0.000000307 0.000000899 0.000000515 3 9 -0.000000145 0.000000548 0.000000027 4 8 -0.000000095 0.000000012 0.000000003 5 7 0.000000483 -0.000000118 0.000000476 6 7 0.000000518 -0.000000354 0.000000194 7 7 0.000000761 -0.000000230 0.000000628 8 7 -0.000000179 -0.000000108 -0.000000174 9 7 -0.000000557 -0.000001795 -0.000001008 10 6 0.000000698 -0.000000681 0.000000482 11 6 0.000000720 -0.000000152 0.000000496 12 6 0.000000391 0.000000095 0.000000330 13 6 0.000000107 0.000000420 0.000000083 14 6 -0.000000124 0.000000513 0.000000133 15 6 -0.000000365 0.000000687 -0.000000136 16 6 -0.000000305 0.000000358 -0.000000131 17 6 -0.000000122 0.000000122 -0.000000071 18 6 -0.000000152 -0.000000172 -0.000000079 19 6 -0.000000238 -0.000001619 -0.000000600 20 6 -0.000000220 -0.000000504 -0.000000331 21 6 -0.000000170 -0.000000658 -0.000000396 22 6 -0.000000278 -0.000000974 -0.000000476 23 6 -0.000000453 -0.000001150 -0.000000690 24 6 -0.000000463 -0.000001015 -0.000000761 25 6 -0.000000400 -0.000000674 -0.000000486 26 6 0.000000047 0.000000512 0.000000200 27 6 -0.000000079 0.000000449 0.000000104 28 6 0.000000011 0.000000577 0.000000211 29 6 0.000000079 0.000000948 0.000000295 30 6 0.000000190 0.000001020 0.000000450 31 6 0.000000238 0.000000774 0.000000497 32 1 0.000000712 -0.000000820 0.000000356 33 1 0.000000695 0.000000239 0.000000626 34 1 -0.000000064 -0.000000103 -0.000000142 35 1 -0.000000011 0.000000715 0.000000213 36 1 -0.000000076 0.000000045 -0.000000078 37 1 -0.000000054 -0.000000555 -0.000000211 38 1 -0.000000167 -0.000001169 -0.000000466 39 1 -0.000000524 -0.000001151 -0.000000765 40 1 -0.000000430 -0.000000528 -0.000000514 41 1 -0.000000140 0.000000212 -0.000000071 42 1 0.000000098 0.000001076 0.000000386 43 1 0.000000297 0.000001251 0.000000607 44 1 0.000000480 0.000000366 0.000000488 45 1 0.000000360 0.000000012 0.000000302 46 1 -0.000000537 0.000000479 -0.000000306 47 1 -0.000000523 0.000000827 -0.000000202 48 1 -0.000000398 0.000000857 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000064 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 9.09D-12 DEPred=-4.09D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.93228733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000033 0.000004 NO Predicted change in Energy=-2.451738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977356 7.926627 6.672209 2 9 0 -1.993582 10.817230 2.821820 3 9 0 2.363549 9.382185 -0.058458 4 8 0 1.085034 8.419804 4.465505 5 7 0 1.126380 11.195099 5.090714 6 7 0 2.138357 10.916557 5.943560 7 7 0 2.709299 12.614151 4.570789 8 7 0 -0.491439 7.381724 6.489786 9 7 0 3.767679 4.254589 11.992257 10 6 0 3.059541 11.790723 5.592827 11 6 0 1.488247 12.206443 4.283100 12 6 0 -0.102298 10.427916 5.114143 13 6 0 -0.055353 9.191512 4.177613 14 6 0 -1.350355 8.337797 4.372577 15 6 0 -1.366083 7.115836 3.443481 16 6 0 -1.476981 7.878980 5.802323 17 6 0 -2.193299 7.229925 8.033612 18 6 0 -0.873910 7.013876 7.765443 19 6 0 2.984728 4.723031 11.280280 20 6 0 0.121515 6.431386 8.682720 21 6 0 -0.114392 6.372638 10.060456 22 6 0 0.817959 5.811163 10.914693 23 6 0 2.013820 5.302999 10.398429 24 6 0 2.264740 5.363677 9.025157 25 6 0 1.323226 5.924324 8.178946 26 6 0 0.067498 9.650291 2.727965 27 6 0 1.176741 9.297967 1.963414 28 6 0 1.279860 9.738287 0.655712 29 6 0 0.315434 10.527896 0.056543 30 6 0 -0.796428 10.886749 0.807884 31 6 0 -0.896781 10.445708 2.113903 32 1 0 4.015540 11.841492 6.094876 33 1 0 0.838737 12.610028 3.519893 34 1 0 0.919199 7.979479 5.321646 35 1 0 -2.207796 8.972039 4.139011 36 1 0 -2.743512 7.004463 8.934305 37 1 0 -1.027605 6.783567 10.475244 38 1 0 0.628515 5.771652 11.980929 39 1 0 3.192399 4.969837 8.626550 40 1 0 1.512485 5.966249 7.113616 41 1 0 1.953126 8.682000 2.395800 42 1 0 0.435096 10.851215 -0.970232 43 1 0 -1.586109 11.502895 0.395098 44 1 0 -0.929112 11.081866 4.838003 45 1 0 -0.242585 10.104497 6.144836 46 1 0 -0.482444 6.499389 3.616587 47 1 0 -2.255716 6.510050 3.627337 48 1 0 -1.374930 7.425199 2.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914152 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649277 4.234056 4.798647 0.000000 5 N 5.479478 3.876188 5.597429 2.845146 0.000000 6 N 5.970019 5.179580 6.199131 3.086732 1.352415 7 N 7.663347 5.329625 5.656419 4.499097 2.188530 8 N 2.551466 5.245294 7.418375 2.767777 4.372249 9 N 9.342498 12.663226 13.171315 9.010971 10.137969 10 C 7.248477 5.844674 6.182434 4.066034 2.084225 11 C 6.630707 4.023479 5.252781 3.812412 1.343877 12 C 4.117035 2.997209 5.824925 2.421364 1.448713 13 C 4.044879 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875194 2.438541 3.848911 15 C 3.698414 3.805330 5.595540 2.958520 5.056296 16 C 1.734963 4.217059 7.166452 2.939982 4.275573 17 C 1.718592 6.330199 9.533031 4.989456 5.950086 18 C 2.540229 6.337079 8.792238 4.087015 5.351444 19 C 8.188028 11.552852 12.274386 7.982239 9.146138 20 C 3.985085 7.619673 9.494320 4.760996 6.050225 21 C 4.700177 8.699632 10.843891 6.077252 7.035195 22 C 6.072748 9.922704 11.642641 6.961923 7.937293 23 C 6.758696 10.191713 11.229806 6.765849 7.979738 24 C 6.291633 9.292789 9.933289 5.614450 7.126091 25 C 4.977397 7.977503 8.994104 4.480380 6.112037 26 C 5.272496 2.370360 3.620481 2.359772 3.015003 27 C 6.427273 3.618835 2.345969 2.653307 3.658093 28 C 7.589745 4.070819 1.345819 4.036196 4.670664 29 C 7.834290 3.614143 2.349607 4.947249 5.142536 30 C 6.921639 2.343918 3.605512 4.796239 4.704775 31 C 5.608272 1.357258 4.059555 3.682649 3.676435 32 H 8.034929 6.918928 6.829406 4.790685 3.126245 33 H 6.814243 3.423954 5.054564 4.302653 2.133598 34 H 4.124313 4.773496 5.744497 0.976916 3.230552 35 H 2.846436 2.277194 6.219659 3.354742 4.118794 36 H 2.454007 7.243070 10.611570 6.052366 6.878276 37 H 4.423934 8.705082 11.367129 6.577042 7.286592 38 H 6.769691 10.780655 12.688306 7.981398 8.782750 39 H 7.115331 9.735568 9.776766 5.801513 7.451473 40 H 4.919004 7.365055 7.989466 3.635264 5.619794 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865943 4.503254 2.590041 5.990110 6.109926 43 H 7.357132 2.554438 4.505876 5.762696 5.431496 44 H 4.185111 2.295239 6.140509 3.358886 2.074062 45 H 3.535564 3.823142 6.767165 2.724136 2.043196 46 H 4.195047 4.643162 5.469565 2.620237 5.177940 47 H 3.434924 4.389690 6.570529 3.938311 5.960682 48 H 4.593052 3.474051 4.882168 3.364393 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426941 0.000000 9 N 9.144574 11.228563 7.628646 0.000000 10 C 1.317482 1.358406 5.731776 9.911986 0.000000 11 C 2.200812 1.319075 5.662731 11.307470 2.087384 12 C 2.438696 3.602768 3.364982 10.019737 3.476148 13 C 3.302531 4.417278 2.968442 10.002872 4.296660 14 C 4.614012 5.899770 2.476769 10.046212 5.732268 15 C 5.742558 6.936212 3.180515 10.374190 6.786781 16 C 4.724139 6.439213 1.300447 8.885829 5.993801 17 C 6.059935 8.063281 2.302774 7.749629 7.372288 18 C 5.255847 7.376197 1.381629 6.857402 6.558243 19 C 8.219288 10.361608 6.488546 1.157307 9.072210 20 C 5.629157 7.863281 2.467350 5.383864 6.848498 21 C 6.532297 8.778733 3.729625 4.825812 7.706439 22 C 7.247114 9.492257 4.874525 3.504984 8.312766 23 C 7.167524 9.375395 5.086739 2.591423 8.141124 24 C 6.351904 8.521056 4.254073 3.506078 7.329360 25 C 5.530260 7.726176 2.875811 4.827494 6.642096 26 C 4.028888 4.377166 4.428329 11.341607 4.662747 27 C 4.402964 4.488230 5.190650 11.520690 4.788675 28 C 5.485132 5.063766 6.536613 12.836567 5.635146 29 C 6.175036 5.519191 7.206667 13.918823 6.306766 30 C 5.915152 5.425264 6.682981 13.780668 6.211389 31 C 4.909179 4.872602 5.357298 12.556632 5.437321 32 H 2.098147 2.150840 6.352822 9.612576 1.081002 33 H 3.229708 2.145554 6.158310 12.254509 3.146472 34 H 3.240301 5.024782 1.926593 8.153875 4.379519 35 H 5.091816 6.134268 3.316794 10.937737 6.148447 36 H 6.934096 8.957791 3.345121 7.701200 8.230989 37 H 6.902252 9.100701 4.065605 5.629548 8.100269 38 H 8.074620 10.298526 5.830890 3.486540 9.107521 39 H 6.608549 8.667071 4.894244 3.488626 7.466298 40 H 5.125066 7.217544 2.531491 5.640640 6.215358 41 H 4.196922 4.556774 4.942402 10.723178 4.594485 42 H 7.120807 6.243625 8.279354 14.921384 7.130507 43 H 6.708269 6.092767 7.438251 14.686561 6.977198 44 H 3.264805 3.956935 4.075659 10.947827 4.120872 45 H 2.523656 4.182058 2.755796 9.192169 3.748614 46 H 5.638686 6.963336 3.005640 9.656837 6.667038 47 H 6.640035 7.924742 3.473630 10.551790 7.746006 48 H 6.091835 6.952069 4.187229 11.338742 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535140 0.000000 16 C 5.461461 2.976646 2.526549 1.506890 2.481697 17 C 7.237807 4.808610 4.825699 3.916773 4.665470 18 C 6.683506 4.390950 4.276057 3.673051 4.351091 19 C 10.353813 8.949676 8.925094 8.920529 9.277419 20 C 7.387550 5.362563 5.286357 4.937422 5.489176 21 C 8.365379 6.396205 6.523602 6.143405 6.775208 22 C 9.237257 7.470453 7.587996 7.340623 7.892479 23 C 9.237479 7.659400 7.622373 7.539135 7.942382 24 C 8.361428 6.822420 6.598018 6.600060 6.885350 25 C 7.393907 5.630940 5.346557 5.240357 5.574650 26 C 3.312233 2.515427 1.525467 2.537262 2.998429 27 C 3.733257 3.583268 2.536151 3.621079 3.663092 28 C 4.392398 4.718427 3.805988 4.763874 4.652947 29 C 4.696466 5.075806 4.348174 5.118548 5.093231 30 C 4.363308 4.385911 3.844229 4.417130 4.635803 31 C 3.673413 3.103701 2.557324 3.122599 3.616084 32 H 3.130963 4.462805 5.222113 6.635889 7.636988 33 H 1.080384 2.861606 3.594195 4.875567 5.920575 34 H 4.389717 2.661082 1.930697 2.485961 3.081542 35 H 4.913539 2.739267 2.163948 1.091797 2.153539 36 H 8.161010 5.769721 5.885194 4.952578 5.662055 37 H 8.606959 6.548197 6.812022 6.305739 7.047742 38 H 10.069868 8.328723 8.547213 8.269706 8.869795 39 H 8.610351 7.278918 6.939991 7.076443 7.228366 40 H 6.852184 5.148970 4.634712 4.618808 4.803915 41 H 4.024886 3.829148 2.732846 3.865115 3.816759 42 H 5.526596 6.122711 5.430972 6.168527 6.056250 43 H 5.006317 5.062278 4.689683 5.088592 5.346713 44 H 2.723273 1.089737 2.184721 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182304 46 H 6.074400 4.221435 2.782928 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771832 2.452056 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933573 3.763131 2.452426 2.418817 25 C 4.160551 3.753887 2.487070 3.717790 1.398217 26 C 3.869707 6.254539 5.763082 10.292241 6.769297 27 C 4.877805 7.244395 6.563976 10.535789 7.381047 28 C 6.127381 8.531596 7.912611 11.871850 8.758437 29 C 6.575978 8.989103 8.555116 12.914870 9.551436 30 C 5.869774 8.217954 7.963215 12.726337 9.094280 31 C 4.530911 6.860406 6.611951 11.482056 7.765376 32 H 6.779003 7.973389 7.071307 8.866988 7.150497 33 H 5.740631 7.649340 7.230129 11.270919 8.083613 34 H 2.445983 4.195740 3.181159 7.097618 3.785460 35 H 2.120253 4.266507 4.331820 9.798679 5.703148 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742197 2.723910 4.581780 2.158159 38 H 6.859236 5.066606 4.644428 2.672500 3.401540 39 H 6.184051 5.870716 4.631897 2.673261 3.401413 40 H 3.783509 4.021953 2.686500 4.590663 2.147846 41 H 4.900497 7.147467 6.293475 9.781188 6.924264 42 H 7.639222 10.054423 9.630716 13.933066 10.621333 43 H 6.510203 8.773475 8.659129 13.614195 9.865134 44 H 3.389477 5.162126 5.012135 9.861840 6.124756 45 H 2.567874 3.954229 3.546389 8.108546 4.479416 46 H 2.769443 4.792788 4.198922 8.597030 5.102460 47 H 2.685323 4.465129 4.391714 9.445805 5.586977 48 H 3.436884 5.699002 5.407383 10.257680 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073291 9.029016 7.928276 6.721078 27 C 8.705553 9.613112 9.370696 8.156628 7.073596 28 C 10.085670 10.994651 10.729912 9.494989 8.434883 29 C 10.841088 11.849031 11.710622 10.531143 9.390525 30 C 10.317581 11.424335 11.447896 10.363332 9.135161 31 C 8.963801 10.093228 10.176071 9.142629 7.883914 32 H 7.917735 8.355838 8.079563 7.322153 6.826769 33 H 9.088039 10.045300 10.103848 9.211461 8.163341 34 H 5.109459 5.999502 5.842556 4.729576 3.542748 35 H 6.797259 8.065742 8.394296 7.543094 6.170718 36 H 2.929111 4.246172 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061007 8.686967 7.420023 6.437883 42 H 11.917872 12.915114 12.748393 11.548527 10.429310 43 H 11.041043 12.199887 12.307105 11.269292 10.008646 44 H 7.079168 8.231570 8.542511 7.773714 6.544859 45 H 5.410664 6.504537 6.799912 6.087553 4.905427 46 H 6.455616 7.444935 7.325030 6.171668 4.940270 47 H 6.781532 7.939866 8.095282 7.133382 5.819712 48 H 7.837381 8.942260 8.944793 7.837652 6.554611 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621145 6.441423 7.202623 7.212410 33 H 3.159431 3.675135 4.079831 4.074790 3.605336 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308956 8.319968 9.601897 10.029277 9.214229 37 H 8.332928 9.145086 10.510851 11.152268 10.504638 38 H 10.048677 10.634192 12.017445 12.841762 12.370595 39 H 8.152604 8.197131 9.483152 10.611972 10.585468 40 H 5.907122 6.143098 7.482440 8.487864 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319680 3.649372 4.728949 5.435016 5.218844 47 H 4.008405 4.724710 5.634924 5.958563 5.406879 48 H 2.672290 3.194735 3.928176 4.238167 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475126 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010026 4.969384 0.000000 35 H 2.826928 7.126646 4.785356 3.487392 0.000000 36 H 7.859419 8.783166 8.577338 5.236164 5.210872 37 H 9.129097 8.378755 9.263249 5.637360 6.806622 38 H 11.024133 9.108266 10.881024 7.021755 8.932122 39 H 9.440398 7.369299 9.486315 5.014755 8.081938 40 H 7.132128 6.466962 7.583441 2.759753 5.632366 41 H 3.363347 5.283853 4.234956 3.181684 4.520639 42 H 3.383818 7.982229 4.839171 6.933178 6.051492 43 H 2.132396 7.998787 4.107307 6.554534 4.561647 44 H 2.797581 5.158134 2.682905 3.643484 2.564175 45 H 4.097904 4.599052 3.786458 2.557946 3.027846 46 H 4.243014 7.410253 6.252582 2.657536 3.060027 47 H 4.430191 8.593118 6.840827 3.887157 2.515054 48 H 3.071200 7.888896 5.748350 3.758122 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818516 10.104425 7.357866 5.461433 42 H 11.090578 12.234549 13.913013 11.588423 9.506433 43 H 9.720779 11.144206 13.114236 11.544340 9.240900 44 H 6.057802 7.089681 9.035816 8.288356 6.108139 45 H 4.862714 5.513372 7.320678 6.657533 4.598251 46 H 5.800488 6.886155 8.469122 6.398728 4.061181 47 H 5.352224 6.962536 8.868286 7.552902 5.162286 48 H 6.692209 8.111070 9.929684 8.105300 5.719409 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970750 4.510910 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490861 6.388989 6.052367 4.763452 4.409806 47 H 4.893710 6.871960 5.985336 4.911934 4.828100 48 H 3.557458 5.133460 4.547531 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712500811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000021 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2966 2759. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 0.000000410 0.000000081 2 9 0.000000287 0.000000956 0.000000540 3 9 -0.000000165 0.000000524 0.000000049 4 8 -0.000000087 0.000000070 -0.000000122 5 7 0.000000563 -0.000000301 0.000000466 6 7 0.000000455 -0.000000530 0.000000292 7 7 0.000000956 -0.000000519 0.000000468 8 7 -0.000000192 0.000000076 -0.000000147 9 7 -0.000000431 -0.000001821 -0.000000855 10 6 0.000000597 -0.000000320 0.000000365 11 6 0.000000564 0.000000163 0.000000658 12 6 0.000000405 0.000000301 0.000000349 13 6 -0.000000005 0.000000122 0.000000163 14 6 -0.000000049 0.000000621 0.000000010 15 6 -0.000000472 0.000000645 -0.000000175 16 6 0.000000043 0.000000236 0.000000099 17 6 -0.000000040 0.000000033 -0.000000059 18 6 -0.000000197 -0.000000161 -0.000000196 19 6 -0.000000549 -0.000001490 -0.000000920 20 6 -0.000000245 -0.000000499 -0.000000408 21 6 -0.000000164 -0.000000753 -0.000000292 22 6 -0.000000294 -0.000000998 -0.000000477 23 6 -0.000000284 -0.000001207 -0.000000648 24 6 -0.000000418 -0.000001007 -0.000000612 25 6 -0.000000391 -0.000000603 -0.000000491 26 6 0.000000158 0.000000510 0.000000170 27 6 -0.000000088 0.000000420 0.000000124 28 6 -0.000000027 0.000000653 0.000000059 29 6 0.000000126 0.000000896 0.000000396 30 6 0.000000180 0.000001028 0.000000508 31 6 0.000000215 0.000000816 0.000000292 32 1 0.000000690 -0.000000902 0.000000342 33 1 0.000000720 0.000000233 0.000000669 34 1 -0.000000160 -0.000000087 -0.000000112 35 1 0.000000068 0.000000756 0.000000241 36 1 -0.000000144 0.000000041 -0.000000076 37 1 -0.000000059 -0.000000589 -0.000000219 38 1 -0.000000185 -0.000001172 -0.000000496 39 1 -0.000000542 -0.000001096 -0.000000771 40 1 -0.000000413 -0.000000529 -0.000000486 41 1 -0.000000154 0.000000181 -0.000000062 42 1 0.000000108 0.000001074 0.000000378 43 1 0.000000319 0.000001257 0.000000621 44 1 0.000000489 0.000000352 0.000000550 45 1 0.000000361 -0.000000018 0.000000287 46 1 -0.000000494 0.000000492 -0.000000282 47 1 -0.000000492 0.000000855 -0.000000185 48 1 -0.000000405 0.000000880 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.36D-11 DEPred=-2.45D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.86008305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11355 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84482 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94321 0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 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-0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000023 0.000004 NO Predicted change in Energy=-1.313945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926590 6.672196 2 9 0 -1.993575 10.817246 2.821832 3 9 0 2.363536 9.382178 -0.058465 4 8 0 1.085029 8.419791 4.465497 5 7 0 1.126394 11.195085 5.090715 6 7 0 2.138377 10.916533 5.943550 7 7 0 2.709316 12.614133 4.570785 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767688 4.254634 11.992275 10 6 0 3.059562 11.790697 5.592815 11 6 0 1.488259 12.206434 4.283105 12 6 0 -0.102287 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350360 8.337801 4.372577 15 6 0 -1.366102 7.115846 3.443472 16 6 0 -1.476985 7.878974 5.802320 17 6 0 -2.193309 7.229890 8.033599 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723065 11.280294 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114407 6.372619 10.060453 22 6 0 0.817946 5.811156 10.914695 23 6 0 2.013823 5.303022 10.398438 24 6 0 2.264756 5.363719 9.025169 25 6 0 1.323240 5.924354 8.178954 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176734 9.297962 1.963410 28 6 0 1.279852 9.738286 0.655709 29 6 0 0.315430 10.527905 0.056546 30 6 0 -0.796427 10.886763 0.807891 31 6 0 -0.896779 10.445717 2.113910 32 1 0 4.015566 11.841456 6.094855 33 1 0 0.838744 12.610028 3.519907 34 1 0 0.919197 7.979471 5.321641 35 1 0 -2.207798 8.972050 4.139020 36 1 0 -2.743525 7.004414 8.934287 37 1 0 -1.027633 6.783525 10.475236 38 1 0 0.628492 5.771631 11.980927 39 1 0 3.192428 4.969902 8.626568 40 1 0 1.512510 5.966292 7.113626 41 1 0 1.953116 8.681988 2.395791 42 1 0 0.435092 10.851227 -0.970228 43 1 0 -1.586104 11.502917 0.395110 44 1 0 -0.929100 11.081864 4.838015 45 1 0 -0.242570 10.104485 6.144840 46 1 0 -0.482464 6.499393 3.616568 47 1 0 -2.255736 6.510063 3.627332 48 1 0 -1.374956 7.425216 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479507 3.876184 5.597429 2.845148 0.000000 6 N 5.970052 5.179576 6.199123 3.086730 1.352415 7 N 7.663378 5.329618 5.656416 4.499099 2.188530 8 N 2.551466 5.245292 7.418376 2.767775 4.372239 9 N 9.342498 12.663217 13.171321 9.010970 10.137939 10 C 7.248510 5.844669 6.182425 4.066034 2.084225 11 C 6.630734 4.023473 5.252786 3.812417 1.343877 12 C 4.117061 2.997210 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438540 3.848910 15 C 3.698396 3.805328 5.595537 2.958522 5.056297 16 C 1.734964 4.217063 7.166452 2.939982 4.275577 17 C 1.718592 6.330208 9.533031 4.989461 5.950106 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552843 12.274391 7.982238 9.146111 20 C 3.985085 7.619671 9.494323 4.760997 6.050216 21 C 4.700176 8.699633 10.843899 6.077261 7.035201 22 C 6.072747 9.922702 11.642649 6.961930 7.937290 23 C 6.758696 10.191706 11.229811 6.765848 7.979716 24 C 6.291634 9.292779 9.933287 5.614441 7.126053 25 C 4.977399 7.977495 8.994101 4.480370 6.112003 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142533 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676432 32 H 8.034962 6.918922 6.829392 4.790683 3.126245 33 H 6.814266 3.423947 5.054577 4.302660 2.133599 34 H 4.124319 4.773495 5.744497 0.976916 3.230547 35 H 2.846437 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243081 10.611571 6.052372 6.878303 37 H 4.423932 8.705087 11.367140 6.577056 7.286615 38 H 6.769690 10.780654 12.688318 7.981408 8.782755 39 H 7.115332 9.735555 9.776760 5.801498 7.451420 40 H 4.919007 7.365045 7.989457 3.635242 5.619745 41 H 6.570230 4.507461 2.584973 2.259646 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109924 43 H 7.357141 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295240 6.140513 3.358886 2.074062 45 H 3.535597 3.823144 6.767165 2.724135 2.043197 46 H 4.195032 4.643158 5.469556 2.620237 5.177939 47 H 3.434894 4.389690 6.570527 3.938311 5.960682 48 H 4.593035 3.474045 4.882169 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144540 11.228530 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602768 3.364972 10.019713 3.476148 13 C 3.302529 4.417278 2.968438 10.002866 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180528 10.374216 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059962 8.063305 2.302774 7.749628 7.372315 18 C 5.255853 7.376202 1.381629 6.857402 6.558250 19 C 8.219257 10.361579 6.488547 1.157307 9.072179 20 C 5.629150 7.863275 2.467351 5.383864 6.848493 21 C 6.532310 8.778745 3.729626 4.825811 7.706453 22 C 7.247116 9.492258 4.874525 3.504984 8.312770 23 C 7.167499 9.375372 5.086740 2.591423 8.141100 24 C 6.351857 8.521014 4.254074 3.506079 7.329312 25 C 5.530220 7.726140 2.875812 4.827494 6.642056 26 C 4.028883 4.377162 4.428328 11.341603 4.662741 27 C 4.402958 4.488228 5.190650 11.520691 4.788668 28 C 5.485125 5.063762 6.536613 12.836569 5.635138 29 C 6.175029 5.519183 7.206667 13.918823 6.306756 30 C 5.915146 5.425256 6.682980 13.780665 6.211380 31 C 4.909174 4.872595 5.357297 12.556626 5.437315 32 H 2.098146 2.150840 6.352814 9.612537 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240293 5.024779 1.926592 8.153874 4.379513 35 H 5.091814 6.134264 3.316793 10.937735 6.148444 36 H 6.934129 8.957822 3.345121 7.701200 8.231024 37 H 6.902285 9.100732 4.065606 5.629547 8.100306 38 H 8.074633 10.298538 5.830891 3.486540 9.107537 39 H 6.608481 8.667009 4.894244 3.488627 7.466227 40 H 5.125004 7.217491 2.531492 5.640640 6.215298 41 H 4.196916 4.556775 4.942401 10.723182 4.594481 42 H 7.120799 6.243617 8.279354 14.921385 7.130497 43 H 6.708263 6.092758 7.438250 14.686556 6.977189 44 H 3.264805 3.956934 4.075647 10.947799 4.120872 45 H 2.523658 4.182059 2.755781 9.192139 3.748615 46 H 5.638685 6.963335 3.005658 9.656873 6.667038 47 H 6.640035 7.924741 3.473642 10.551818 7.746006 48 H 6.091835 6.952068 4.187241 11.338770 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237827 4.808626 4.825706 3.916773 4.665463 18 C 6.683508 4.390951 4.276058 3.673053 4.351097 19 C 10.353786 8.949653 8.925089 8.920533 9.277443 20 C 7.387542 5.362554 5.286356 4.937424 5.489189 21 C 8.365386 6.396206 6.523606 6.143407 6.775216 22 C 9.237255 7.470447 7.587998 7.340626 7.892493 23 C 9.237457 7.659381 7.622368 7.539139 7.942404 24 C 8.361392 6.822390 6.598007 6.600064 6.885377 25 C 7.393876 5.630912 5.346546 5.240360 5.574675 26 C 3.312233 2.515428 1.525467 2.537262 2.998427 27 C 3.733261 3.583269 2.536151 3.621078 3.663090 28 C 4.392402 4.718428 3.805988 4.763873 4.652944 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385911 3.844229 4.417130 4.635799 31 C 3.673410 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389716 2.661077 1.930696 2.485963 3.081551 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161035 5.769741 5.885202 4.952577 5.662045 37 H 8.606982 6.548210 6.812031 6.305741 7.047744 38 H 10.069874 8.328723 8.547218 8.269708 8.869806 39 H 8.610299 7.278879 6.939975 7.076447 7.228399 40 H 6.852139 5.148932 4.634695 4.618813 4.803947 41 H 4.024893 3.829148 2.732845 3.865113 3.816758 42 H 5.526596 6.122712 5.430973 6.168527 6.056246 43 H 5.006311 5.062279 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074400 4.221434 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381048 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914870 9.551437 30 C 5.869776 8.217959 7.963216 12.726334 9.094280 31 C 4.530914 6.860413 6.611953 11.482051 7.765375 32 H 6.779009 7.973418 7.071316 8.866954 7.150493 33 H 5.740634 7.649356 7.230130 11.270894 8.083605 34 H 2.445984 4.195745 3.181162 7.097617 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924265 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773481 8.659131 13.614190 9.865133 44 H 3.389479 5.162140 5.012133 9.861814 6.124744 45 H 2.567879 3.954249 3.546388 8.108518 4.479403 46 H 2.769445 4.792784 4.198934 8.597063 5.102481 47 H 2.685320 4.465114 4.391717 9.445831 5.586990 48 H 3.436884 5.698995 5.407389 10.257706 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029014 7.928268 6.721070 27 C 8.705560 9.613118 9.370697 8.156624 7.073591 28 C 10.085677 10.994658 10.729914 9.494985 8.434879 29 C 10.841093 11.849035 11.710622 10.531139 9.390520 30 C 10.317584 11.424336 11.447893 10.363326 9.135155 31 C 8.963804 10.093229 10.176067 9.142622 7.883907 32 H 7.917753 8.355845 8.079537 7.322100 6.826726 33 H 9.088042 10.045296 10.103828 9.211429 8.163314 34 H 5.109466 5.999507 5.842555 4.729568 3.542738 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437877 42 H 11.917877 12.915118 12.748394 11.548523 10.429306 43 H 11.041046 12.199888 12.307101 11.269286 10.008640 44 H 7.079164 8.231559 8.542489 7.773684 6.544832 45 H 5.410663 6.504528 6.799887 6.087516 4.905393 46 H 6.455632 7.444957 7.325061 6.171705 4.940304 47 H 6.781536 7.939877 8.095305 7.133415 5.819742 48 H 7.837390 8.942275 8.944817 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441411 7.202611 7.212399 33 H 3.159436 3.675146 4.079842 4.074796 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332938 9.145097 10.510862 11.152277 10.504645 38 H 10.048683 10.634201 12.017454 12.841768 12.370598 39 H 8.152592 8.197121 9.483145 10.611964 10.585458 40 H 5.907109 6.143085 7.482431 8.487855 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435006 5.218837 47 H 4.008404 4.724708 5.634923 5.958562 5.406878 48 H 2.672290 3.194737 3.928176 4.238164 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010019 4.969384 0.000000 35 H 2.826930 7.126643 4.785352 3.487392 0.000000 36 H 7.859427 8.783204 8.577358 5.236170 5.210872 37 H 9.129105 8.378798 9.263266 5.637372 6.806619 38 H 11.024136 9.108287 10.881027 7.021763 8.932118 39 H 9.440386 7.369218 9.486271 5.014741 8.081938 40 H 7.132117 6.466895 7.583403 2.759732 5.632367 41 H 3.363346 5.283845 4.234968 3.181684 4.520639 42 H 3.383818 7.982215 4.839177 6.933178 6.051495 43 H 2.132395 7.998776 4.107303 6.554534 4.561649 44 H 2.797584 5.158134 2.682902 3.643479 2.564172 45 H 4.097906 4.599054 3.786457 2.557938 3.027844 46 H 4.243008 7.410251 6.252583 2.657548 3.060027 47 H 4.430190 8.593117 6.840827 3.887164 2.515056 48 H 3.071196 7.888895 5.748351 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818528 10.104437 7.357857 5.461419 42 H 11.090581 12.234558 13.913020 11.588416 9.506425 43 H 9.720786 11.144213 13.114238 11.544330 9.240892 44 H 6.057820 7.089689 9.035810 8.288317 6.108105 45 H 4.862739 5.513386 7.320676 6.657487 4.598206 46 H 5.800481 6.886164 8.469142 6.398771 4.061223 47 H 5.352205 6.962529 8.868292 7.552943 5.162326 48 H 6.692199 8.111072 9.929695 8.105335 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970754 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388980 6.052360 4.763450 4.409807 47 H 4.893708 6.871959 5.985336 4.911933 4.828101 48 H 3.557462 5.133457 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712619025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000019 -0.000012 0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3512 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 0.000000521 0.000000091 2 9 0.000000321 0.000000890 0.000000519 3 9 -0.000000125 0.000000535 0.000000010 4 8 -0.000000094 -0.000000030 0.000000012 5 7 0.000000439 0.000000105 0.000000384 6 7 0.000000634 -0.000000420 0.000000354 7 7 0.000000592 -0.000000195 0.000000643 8 7 -0.000000118 -0.000000122 -0.000000262 9 7 -0.000000445 -0.000001871 -0.000000899 10 6 0.000000718 -0.000000750 0.000000451 11 6 0.000000819 -0.000000181 0.000000351 12 6 0.000000267 0.000000010 0.000000347 13 6 0.000000159 0.000000450 0.000000101 14 6 -0.000000140 0.000000430 0.000000153 15 6 -0.000000344 0.000000709 -0.000000136 16 6 -0.000000374 0.000000452 -0.000000170 17 6 -0.000000177 0.000000137 -0.000000098 18 6 -0.000000246 -0.000000164 0.000000016 19 6 -0.000000633 -0.000001372 -0.000000970 20 6 -0.000000216 -0.000000500 -0.000000339 21 6 -0.000000132 -0.000000646 -0.000000296 22 6 -0.000000025 -0.000001103 -0.000000547 23 6 -0.000000385 -0.000001203 -0.000000552 24 6 -0.000000476 -0.000001031 -0.000000517 25 6 -0.000000305 -0.000000757 -0.000000494 26 6 0.000000021 0.000000515 0.000000224 27 6 -0.000000047 0.000000452 0.000000075 28 6 -0.000000027 0.000000598 0.000000240 29 6 0.000000081 0.000000941 0.000000283 30 6 0.000000211 0.000001024 0.000000421 31 6 0.000000222 0.000000783 0.000000524 32 1 0.000000713 -0.000000812 0.000000371 33 1 0.000000736 0.000000196 0.000000673 34 1 -0.000000073 -0.000000083 -0.000000169 35 1 -0.000000018 0.000000721 0.000000213 36 1 -0.000000071 0.000000038 -0.000000082 37 1 -0.000000070 -0.000000524 -0.000000215 38 1 -0.000000175 -0.000001129 -0.000000519 39 1 -0.000000575 -0.000001157 -0.000000783 40 1 -0.000000445 -0.000000536 -0.000000543 41 1 -0.000000137 0.000000216 -0.000000074 42 1 0.000000091 0.000001071 0.000000395 43 1 0.000000295 0.000001243 0.000000607 44 1 0.000000495 0.000000367 0.000000487 45 1 0.000000366 0.000000021 0.000000311 46 1 -0.000000539 0.000000476 -0.000000310 47 1 -0.000000526 0.000000828 -0.000000199 48 1 -0.000000396 0.000000855 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000091 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.59D-11 DEPred=-1.31D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.98743977D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.751834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977346 7.926653 6.672219 2 9 0 -1.993590 10.817216 2.821808 3 9 0 2.363564 9.382196 -0.058447 4 8 0 1.085038 8.419818 4.465513 5 7 0 1.126364 11.195112 5.090716 6 7 0 2.138333 10.916584 5.943575 7 7 0 2.709282 12.614166 4.570791 8 7 0 -0.491436 7.381720 6.489785 9 7 0 3.767671 4.254548 11.992241 10 6 0 3.059517 11.790750 5.592842 11 6 0 1.488235 12.206449 4.283094 12 6 0 -0.102310 10.427923 5.114140 13 6 0 -0.055353 9.191517 4.177614 14 6 0 -1.350351 8.337793 4.372577 15 6 0 -1.366066 7.115828 3.443486 16 6 0 -1.476977 7.878983 5.802324 17 6 0 -2.193289 7.229949 8.033621 18 6 0 -0.873904 7.013884 7.765446 19 6 0 2.984723 4.722999 11.280268 20 6 0 0.121519 6.431385 8.682720 21 6 0 -0.114369 6.372671 10.060461 22 6 0 0.817979 5.811186 10.914694 23 6 0 2.013817 5.302978 10.398421 24 6 0 2.264718 5.363623 9.025144 25 6 0 1.323208 5.924280 8.178937 26 6 0 0.067499 9.650292 2.727965 27 6 0 1.176749 9.297975 1.963420 28 6 0 1.279869 9.738291 0.655717 29 6 0 0.315440 10.527891 0.056541 30 6 0 -0.796428 10.886737 0.807876 31 6 0 -0.896783 10.445699 2.113897 32 1 0 4.015511 11.841529 6.094901 33 1 0 0.838731 12.610023 3.519876 34 1 0 0.919201 7.979487 5.321651 35 1 0 -2.207795 8.972028 4.139005 36 1 0 -2.743500 7.004497 8.934319 37 1 0 -1.027564 6.783635 10.475254 38 1 0 0.628550 5.771701 11.980933 39 1 0 3.192360 4.969748 8.626530 40 1 0 1.512451 5.966179 7.113603 41 1 0 1.953137 8.682015 2.395811 42 1 0 0.435104 10.851207 -0.970234 43 1 0 -1.586113 11.502875 0.395085 44 1 0 -0.929127 11.081868 4.837993 45 1 0 -0.242601 10.104508 6.144834 46 1 0 -0.482422 6.499388 3.616598 47 1 0 -2.255694 6.510036 3.627341 48 1 0 -1.374911 7.425187 2.397060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914142 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649272 4.234056 4.798647 0.000000 5 N 5.479454 3.876191 5.597429 2.845144 0.000000 6 N 5.969990 5.179584 6.199141 3.086736 1.352416 7 N 7.663323 5.329632 5.656412 4.499090 2.188530 8 N 2.551466 5.245297 7.418374 2.767778 4.372257 9 N 9.342497 12.663237 13.171309 9.010973 10.137997 10 C 7.248449 5.844680 6.182440 4.066033 2.084225 11 C 6.630686 4.023485 5.252769 3.812403 1.343877 12 C 4.117013 2.997210 5.824924 2.421363 1.448713 13 C 4.044871 2.870168 4.881776 1.406733 2.498921 14 C 2.846841 2.994357 5.875195 2.438541 3.848910 15 C 3.698429 3.805330 5.595543 2.958519 5.056296 16 C 1.734963 4.217057 7.166453 2.939981 4.275569 17 C 1.718592 6.330194 9.533030 4.989451 5.950068 18 C 2.540229 6.337080 8.792236 4.087012 5.351442 19 C 8.188027 11.552862 12.274380 7.982240 9.146163 20 C 3.985085 7.619677 9.494317 4.760995 6.050232 21 C 4.700179 8.699628 10.843878 6.077239 7.035178 22 C 6.072750 9.922704 11.642628 6.961912 7.937285 23 C 6.758696 10.191722 11.229801 6.765850 7.979759 24 C 6.291631 9.292805 9.933294 5.614465 7.126138 25 C 4.977395 7.977518 8.994111 4.480397 6.112081 26 C 5.272490 2.370360 3.620481 2.359772 3.015005 27 C 6.427271 3.618835 2.345969 2.653307 3.658093 28 C 7.589744 4.070819 1.345819 4.036196 4.670665 29 C 7.834288 3.614143 2.349607 4.947250 5.142538 30 C 6.921634 2.343918 3.605512 4.796239 4.704778 31 C 5.608265 1.357258 4.059555 3.682649 3.676438 32 H 8.034899 6.918933 6.829417 4.790687 3.126245 33 H 6.814225 3.423959 5.054540 4.302640 2.133598 34 H 4.124307 4.773496 5.744496 0.976916 3.230556 35 H 2.846434 2.277193 6.219660 3.354742 4.118795 36 H 2.454007 7.243063 10.611569 6.052360 6.878255 37 H 4.423937 8.705068 11.367108 6.577019 7.286549 38 H 6.769694 10.780649 12.688287 7.981381 8.782727 39 H 7.115328 9.735591 9.776780 5.801539 7.451542 40 H 4.919000 7.365078 7.989484 3.635300 5.619864 41 H 6.570228 4.507461 2.584973 2.259648 3.776470 42 H 8.865942 4.503254 2.590041 5.990110 6.109929 43 H 7.357126 2.554438 4.505876 5.762696 5.431500 44 H 4.185090 2.295239 6.140507 3.358886 2.074062 45 H 3.535536 3.823141 6.767165 2.724137 2.043196 46 H 4.195062 4.643162 5.469569 2.620237 5.177938 47 H 3.434947 4.389690 6.570532 3.938311 5.960681 48 H 4.593065 3.474051 4.882171 3.364392 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439515 6.426945 0.000000 9 N 9.144606 11.228594 7.628645 0.000000 10 C 1.317482 1.358406 5.731782 9.912019 0.000000 11 C 2.200812 1.319075 5.662737 11.307497 2.087384 12 C 2.438695 3.602768 3.364992 10.019760 3.476148 13 C 3.302534 4.417275 2.968445 10.002878 4.296661 14 C 4.614012 5.899769 2.476768 10.046209 5.732267 15 C 5.742560 6.936209 3.180505 10.374170 6.786782 16 C 4.724134 6.439208 1.300447 8.885828 5.993795 17 C 6.059911 8.063262 2.302774 7.749628 7.372264 18 C 5.255840 7.376192 1.381629 6.857401 6.558236 19 C 8.219317 10.361634 6.488544 1.157307 9.072239 20 C 5.629162 7.863285 2.467350 5.383863 6.848501 21 C 6.532271 8.778709 3.729623 4.825811 7.706409 22 C 7.247099 9.492243 4.874522 3.504984 8.312748 23 C 7.167547 9.375415 5.086738 2.591423 8.141146 24 C 6.351962 8.521108 4.254075 3.506077 7.329418 25 C 5.530314 7.726221 2.875813 4.827493 6.642148 26 C 4.028895 4.377165 4.428331 11.341611 4.662751 27 C 4.402973 4.488225 5.190650 11.520689 4.788679 28 C 5.485142 5.063762 6.536613 12.836564 5.635152 29 C 6.175045 5.519192 7.206668 13.918824 6.306774 30 C 5.915160 5.425269 6.682982 13.780673 6.211397 31 C 4.909185 4.872606 5.357300 12.556638 5.437328 32 H 2.098146 2.150840 6.352826 9.612613 1.081002 33 H 3.229708 2.145553 6.158316 12.254534 3.146472 34 H 3.240310 5.024781 1.926593 8.153878 4.379523 35 H 5.091817 6.134269 3.316795 10.937739 6.148448 36 H 6.934065 8.957767 3.345121 7.701199 8.230959 37 H 6.902195 9.100648 4.065600 5.629548 8.100209 38 H 8.074587 10.298493 5.830887 3.486540 9.107483 39 H 6.608636 8.667151 4.894246 3.488625 7.466390 40 H 5.125154 7.217619 2.531496 5.640639 6.215444 41 H 4.196930 4.556765 4.942401 10.723174 4.594488 42 H 7.120816 6.243627 8.279354 14.921384 7.130516 43 H 6.708276 6.092775 7.438252 14.686568 6.977207 44 H 3.264803 3.956937 4.075670 10.947853 4.120872 45 H 2.523652 4.182058 2.755809 9.192197 3.748612 46 H 5.638688 6.963331 3.005627 9.656811 6.667037 47 H 6.640036 7.924739 3.473618 10.551763 7.746006 48 H 6.091839 6.952067 4.187220 11.338721 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551768 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918945 2.562303 1.535140 0.000000 16 C 5.461456 2.976643 2.526548 1.506890 2.481698 17 C 7.237792 4.808597 4.825693 3.916773 4.665476 18 C 6.683503 4.390951 4.276056 3.673050 4.351087 19 C 10.353837 8.949697 8.925100 8.920527 9.277400 20 C 7.387556 5.362572 5.286359 4.937421 5.489166 21 C 8.365361 6.396195 6.523593 6.143401 6.775203 22 C 9.237248 7.470450 7.587991 7.340620 7.892471 23 C 9.237498 7.659419 7.622378 7.539133 7.942365 24 C 8.361473 6.822457 6.598034 6.600060 6.885327 25 C 7.393948 5.630976 5.346574 5.240357 5.574628 26 C 3.312228 2.515427 1.525467 2.537262 2.998430 27 C 3.733246 3.583268 2.536151 3.621080 3.663095 28 C 4.392389 4.718426 3.805988 4.763875 4.652950 29 C 4.696461 5.075806 4.348174 5.118549 5.093233 30 C 4.363309 4.385911 3.844229 4.417130 4.635804 31 C 3.673414 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462804 5.222115 6.635889 7.636989 33 H 1.080384 2.861607 3.594188 4.875564 5.920569 34 H 4.389716 2.661087 1.930698 2.485959 3.081534 35 H 4.913540 2.739267 2.163948 1.091797 2.153539 36 H 8.160991 5.769705 5.885187 4.952578 5.662064 37 H 8.606917 6.548167 6.812002 6.305733 7.047745 38 H 10.069844 8.328710 8.547201 8.269701 8.869790 39 H 8.610419 7.278971 6.940017 7.076444 7.228337 40 H 6.852250 5.149026 4.634743 4.618810 4.803885 41 H 4.024873 3.829147 2.732846 3.865116 3.816762 42 H 5.526592 6.122711 5.430972 6.168527 6.056252 43 H 5.006320 5.062279 4.689683 5.088592 5.346714 44 H 2.723276 1.089737 2.184722 2.814958 4.226705 45 H 3.298489 1.089316 2.176825 2.736655 4.182303 46 H 6.074393 4.221434 2.782928 2.168995 1.091234 47 H 6.848075 4.711419 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605855 5.700099 0.000000 20 C 3.598251 2.533253 1.473622 4.226556 0.000000 21 C 4.717775 3.027361 2.501028 3.716681 1.399021 22 C 5.973185 4.402409 3.771832 2.452055 2.418969 23 C 6.320250 5.196657 4.265992 1.434115 2.792441 24 C 5.542011 4.933571 3.763130 2.452425 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869706 6.254535 5.763081 10.292244 6.769297 27 C 4.877805 7.244393 6.563974 10.535788 7.381046 28 C 6.127381 8.531594 7.912610 11.871848 8.758435 29 C 6.575978 8.989101 8.555115 12.914870 9.551435 30 C 5.869773 8.217951 7.963214 12.726341 9.094281 31 C 4.530910 6.860402 6.611950 11.482062 7.765378 32 H 6.778997 7.973362 7.071298 8.867019 7.150499 33 H 5.740628 7.649329 7.230128 11.270941 8.083620 34 H 2.445980 4.195735 3.181156 7.097620 3.785460 35 H 2.120253 4.266507 4.331820 9.798680 5.703149 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820585 2.742204 2.723910 4.581780 2.158159 38 H 6.859234 5.066610 4.644428 2.672500 3.401540 39 H 6.184052 5.870713 4.631896 2.673261 3.401412 40 H 3.783511 4.021948 2.686499 4.590662 2.147845 41 H 4.900497 7.147465 6.293473 9.781184 6.924261 42 H 7.639222 10.054421 9.630715 13.933065 10.621332 43 H 6.510203 8.773471 8.659129 13.614201 9.865136 44 H 3.389476 5.162115 5.012138 9.861863 6.124767 45 H 2.567870 3.954212 3.546390 8.108572 4.479428 46 H 2.769444 4.792794 4.198917 8.597004 5.102446 47 H 2.685324 4.465140 4.391710 9.445780 5.586965 48 H 3.436884 5.699007 5.407379 10.257661 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033764 9.073284 9.029019 7.928289 6.721091 27 C 8.705541 9.613101 9.370695 8.156638 7.073607 28 C 10.085659 10.994641 10.729910 9.494997 8.434892 29 C 10.841079 11.849022 11.710622 10.531153 9.390535 30 C 10.317573 11.424329 11.447899 10.363344 9.135173 31 C 8.963794 10.093223 10.176076 9.142643 7.883927 32 H 7.917700 8.355816 8.079586 7.322218 6.826825 33 H 9.088025 10.045295 10.103866 9.211500 8.163377 34 H 5.109447 5.999492 5.842558 4.729590 3.542765 35 H 6.797259 8.065742 8.394297 7.543097 6.170721 36 H 2.929118 4.246176 5.260307 5.270955 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267678 9.060994 8.686964 7.420032 6.437893 42 H 11.917862 12.915105 12.748393 11.548535 10.429318 43 H 11.041038 12.199884 12.307110 11.269305 10.008657 44 H 7.079162 8.231572 8.542532 7.773751 6.544894 45 H 5.410655 6.504538 6.799935 6.087596 4.905470 46 H 6.455609 7.444922 7.325007 6.171638 4.940241 47 H 6.781531 7.939860 8.095260 7.133349 5.819680 48 H 7.837376 8.942251 8.944777 7.837630 6.554592 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632456 5.621153 6.441433 7.202635 7.212420 33 H 3.159419 3.675115 4.079810 4.074775 3.605329 34 H 3.200655 3.616967 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988413 5.045189 4.093225 36 H 7.308951 8.319965 9.601895 10.029274 9.214225 37 H 8.332909 9.145066 10.510831 11.152250 10.504622 38 H 10.048664 10.634175 12.017428 12.841748 12.370584 39 H 8.152626 8.197150 9.483169 10.611989 10.585487 40 H 5.907147 6.143121 7.482461 8.487883 8.324962 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984991 4.916940 4.971732 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319681 3.649375 4.728952 5.435018 5.218846 47 H 4.008405 4.724712 5.634927 5.958565 5.406880 48 H 2.672291 3.194737 3.928179 4.238170 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475134 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010031 4.969379 0.000000 35 H 2.826928 7.126647 4.785358 3.487391 0.000000 36 H 7.859414 8.783131 8.577324 5.236158 5.210872 37 H 9.129081 8.378687 9.263215 5.637339 6.806619 38 H 11.024123 9.108221 10.881006 7.021740 8.932121 39 H 9.440419 7.369403 9.486373 5.014779 8.081943 40 H 7.132150 6.467054 7.583497 2.759791 5.632370 41 H 3.363347 5.283860 4.234934 3.181683 4.520640 42 H 3.383818 7.982242 4.839157 6.933177 6.051492 43 H 2.132395 7.998798 4.107306 6.554533 4.561646 44 H 2.797581 5.158133 2.682911 3.643489 2.564177 45 H 4.097904 4.599049 3.786461 2.557953 3.027845 46 H 4.243015 7.410253 6.252572 2.657526 3.060028 47 H 4.430191 8.593118 6.840823 3.887150 2.515054 48 H 3.071202 7.888900 5.748343 3.758115 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316830 0.000000 38 H 4.708754 2.456378 0.000000 39 H 6.282465 4.951336 4.297472 0.000000 40 H 4.744074 4.291924 4.950758 2.470611 0.000000 41 H 8.223415 8.818494 10.104406 7.357884 5.461458 42 H 11.090576 12.234531 13.912999 11.588439 9.506450 43 H 9.720775 11.144192 13.114227 11.544359 9.240919 44 H 6.057788 7.089656 9.035808 8.288406 6.108189 45 H 4.862693 5.513339 7.320667 6.657592 4.598313 46 H 5.800496 6.886156 8.469113 6.398690 4.061142 47 H 5.352238 6.962548 8.868286 7.552858 5.162240 48 H 6.692217 8.111071 9.929677 8.105272 5.719383 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510910 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490864 6.388992 6.052369 4.763452 4.409804 47 H 4.893713 6.871962 5.985337 4.911935 4.828099 48 H 3.557460 5.133463 4.547532 4.419072 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724465 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712048363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000020 0.000024 -0.000025 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 200. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 0.000000396 0.000000072 2 9 0.000000283 0.000000952 0.000000543 3 9 -0.000000204 0.000000536 0.000000072 4 8 -0.000000085 0.000000122 -0.000000146 5 7 0.000000571 -0.000000532 0.000000562 6 7 0.000000372 -0.000000473 0.000000059 7 7 0.000001131 -0.000000583 0.000000452 8 7 -0.000000236 0.000000100 -0.000000052 9 7 -0.000000488 -0.000001778 -0.000000909 10 6 0.000000592 -0.000000217 0.000000437 11 6 0.000000488 0.000000194 0.000000825 12 6 0.000000500 0.000000406 0.000000350 13 6 -0.000000013 0.000000074 0.000000174 14 6 -0.000000024 0.000000676 -0.000000014 15 6 -0.000000493 0.000000624 -0.000000173 16 6 0.000000086 0.000000149 0.000000174 17 6 0.000000004 0.000000040 -0.000000023 18 6 -0.000000114 -0.000000174 -0.000000343 19 6 -0.000000356 -0.000001612 -0.000000728 20 6 -0.000000259 -0.000000495 -0.000000401 21 6 -0.000000202 -0.000000751 -0.000000348 22 6 -0.000000473 -0.000000914 -0.000000451 23 6 -0.000000239 -0.000001220 -0.000000695 24 6 -0.000000428 -0.000000969 -0.000000760 25 6 -0.000000435 -0.000000556 -0.000000497 26 6 0.000000162 0.000000524 0.000000132 27 6 -0.000000105 0.000000405 0.000000135 28 6 0.000000031 0.000000617 0.000000017 29 6 0.000000122 0.000000902 0.000000402 30 6 0.000000169 0.000001028 0.000000532 31 6 0.000000207 0.000000824 0.000000270 32 1 0.000000703 -0.000000911 0.000000324 33 1 0.000000676 0.000000269 0.000000613 34 1 -0.000000159 -0.000000115 -0.000000051 35 1 0.000000061 0.000000766 0.000000233 36 1 -0.000000158 0.000000044 -0.000000071 37 1 -0.000000056 -0.000000626 -0.000000218 38 1 -0.000000198 -0.000001201 -0.000000453 39 1 -0.000000510 -0.000001078 -0.000000768 40 1 -0.000000402 -0.000000517 -0.000000457 41 1 -0.000000162 0.000000178 -0.000000059 42 1 0.000000116 0.000001076 0.000000369 43 1 0.000000322 0.000001266 0.000000623 44 1 0.000000470 0.000000343 0.000000538 45 1 0.000000362 -0.000000023 0.000000271 46 1 -0.000000498 0.000000497 -0.000000279 47 1 -0.000000495 0.000000853 -0.000000186 48 1 -0.000000406 0.000000882 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000088 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 6.78D-11 DEPred=-5.75D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.74104120D-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= 2.43473506D-03 Quartic linear search produced a step of -0.79687. Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 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2.09322 A58 2.09476 0.00000 0.00000 -0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A71 2.10099 0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 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0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 -0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 -0.00000 0.00000 -0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.289066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926590 6.672198 2 9 0 -1.993578 10.817235 2.821823 3 9 0 2.363552 9.382183 -0.058455 4 8 0 1.085028 8.419792 4.465501 5 7 0 1.126388 11.195089 5.090715 6 7 0 2.138368 10.916542 5.943555 7 7 0 2.709307 12.614143 4.570791 8 7 0 -0.491440 7.381730 6.489788 9 7 0 3.767689 4.254619 11.992265 10 6 0 3.059551 11.790709 5.592824 11 6 0 1.488253 12.206438 4.283105 12 6 0 -0.102292 10.427910 5.114145 13 6 0 -0.055354 9.191507 4.177613 14 6 0 -1.350362 8.337801 4.372578 15 6 0 -1.366108 7.115849 3.443471 16 6 0 -1.476985 7.878974 5.802321 17 6 0 -2.193306 7.229894 8.033603 18 6 0 -0.873912 7.013868 7.765441 19 6 0 2.984736 4.723054 11.280286 20 6 0 0.121516 6.431387 8.682720 21 6 0 -0.114394 6.372636 10.060455 22 6 0 0.817959 5.811169 10.914694 23 6 0 2.013826 5.303015 10.398433 24 6 0 2.264749 5.363697 9.025162 25 6 0 1.323234 5.924337 8.178949 26 6 0 0.067498 9.650289 2.727966 27 6 0 1.176741 9.297964 1.963416 28 6 0 1.279863 9.738286 0.655714 29 6 0 0.315440 10.527899 0.056547 30 6 0 -0.796422 10.886754 0.807887 31 6 0 -0.896778 10.445709 2.113905 32 1 0 4.015553 11.841473 6.094869 33 1 0 0.838740 12.610028 3.519904 34 1 0 0.919196 7.979475 5.321648 35 1 0 -2.207798 8.972054 4.139024 36 1 0 -2.743522 7.004418 8.934291 37 1 0 -1.027613 6.783556 10.475241 38 1 0 0.628512 5.771656 11.980929 39 1 0 3.192412 4.969865 8.626557 40 1 0 1.512495 5.966263 7.113619 41 1 0 1.953124 8.681994 2.395801 42 1 0 0.435104 10.851220 -0.970228 43 1 0 -1.586101 11.502903 0.395102 44 1 0 -0.929104 11.081864 4.838007 45 1 0 -0.242579 10.104491 6.144838 46 1 0 -0.482468 6.499397 3.616559 47 1 0 -2.255740 6.510063 3.627336 48 1 0 -1.374971 7.425221 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714692 5.416636 0.000000 4 O 4.649281 4.234056 4.798645 0.000000 5 N 5.479506 3.876188 5.597423 2.845150 0.000000 6 N 5.970048 5.179580 6.199119 3.086734 1.352415 7 N 7.663375 5.329624 5.656414 4.499105 2.188530 8 N 2.551466 5.245291 7.418374 2.767771 4.372240 9 N 9.342497 12.663219 13.171308 9.010965 10.137948 10 C 7.248506 5.844673 6.182423 4.066040 2.084225 11 C 6.630733 4.023478 5.252780 3.812420 1.343877 12 C 4.117061 2.997211 5.824922 2.421365 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498922 14 C 2.846839 2.994354 5.875197 2.438541 3.848910 15 C 3.698396 3.805315 5.595545 2.958527 5.056299 16 C 1.734964 4.217062 7.166453 2.939980 4.275577 17 C 1.718592 6.330210 9.533032 4.989457 5.950104 18 C 2.540229 6.337082 8.792237 4.087012 5.351446 19 C 8.188027 11.552846 12.274379 7.982233 9.146119 20 C 3.985085 7.619671 9.494317 4.760991 6.050217 21 C 4.700178 8.699632 10.843889 6.077250 7.035191 22 C 6.072749 9.922701 11.642637 6.961920 7.937283 23 C 6.758696 10.191708 11.229800 6.765843 7.979721 24 C 6.291632 9.292784 9.933281 5.614442 7.126070 25 C 4.977397 7.977499 8.994097 4.480372 6.112018 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653305 3.658090 28 C 7.589751 4.070819 1.345819 4.036195 4.670660 29 C 7.834298 3.614143 2.349607 4.947248 5.142532 30 C 6.921650 2.343918 3.605512 4.796238 4.704773 31 C 5.608284 1.357258 4.059555 3.682649 3.676434 32 H 8.034958 6.918927 6.829393 4.790691 3.126245 33 H 6.814267 3.423952 5.054570 4.302662 2.133598 34 H 4.124317 4.773495 5.744498 0.976916 3.230547 35 H 2.846437 2.277191 6.219668 3.354741 4.118786 36 H 2.454007 7.243083 10.611571 6.052368 6.878299 37 H 4.423935 8.705082 11.367128 6.577042 7.286595 38 H 6.769692 10.780652 12.688303 7.981396 8.782742 39 H 7.115330 9.735562 9.776757 5.801503 7.451446 40 H 4.919003 7.365052 7.989458 3.635252 5.619772 41 H 6.570232 4.507461 2.584973 2.259646 3.776467 42 H 8.865952 4.503254 2.590041 5.990109 6.109922 43 H 7.357145 2.554438 4.505876 5.762696 5.431495 44 H 4.185139 2.295241 6.140508 3.358887 2.074062 45 H 3.535594 3.823144 6.767162 2.724137 2.043197 46 H 4.195036 4.643143 5.469553 2.620241 5.177942 47 H 3.434891 4.389682 6.570539 3.938314 5.960683 48 H 4.593032 3.474027 4.882187 3.364411 5.265410 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144550 11.228539 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911960 0.000000 11 C 2.200812 1.319075 5.662724 11.307449 2.087384 12 C 2.438696 3.602768 3.364973 10.019721 3.476148 13 C 3.302531 4.417281 2.968437 10.002865 4.296662 14 C 4.614012 5.899771 2.476771 10.046215 5.732269 15 C 5.742564 6.936216 3.180532 10.374217 6.786788 16 C 4.724145 6.439218 1.300447 8.885829 5.993807 17 C 6.059956 8.063301 2.302774 7.749628 7.372309 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219265 10.361586 6.488546 1.157307 9.072186 20 C 5.629149 7.863275 2.467350 5.383863 6.848492 21 C 6.532296 8.778731 3.729625 4.825811 7.706437 22 C 7.247106 9.492248 4.874524 3.504984 8.312758 23 C 7.167505 9.375377 5.086739 2.591422 8.141105 24 C 6.351878 8.521034 4.254075 3.506078 7.329334 25 C 5.530238 7.726157 2.875813 4.827494 6.642075 26 C 4.028884 4.377166 4.428326 11.341600 4.662745 27 C 4.402956 4.488229 5.190647 11.520683 4.788669 28 C 5.485123 5.063762 6.536611 12.836560 5.635138 29 C 6.175028 5.519186 7.206665 13.918816 6.306758 30 C 5.915147 5.425261 6.682979 13.780661 6.211384 31 C 4.909176 4.872600 5.357295 12.556625 5.437319 32 H 2.098146 2.150840 6.352814 9.612548 1.081002 33 H 3.229708 2.145554 6.158303 12.254490 3.146472 34 H 3.240294 5.024781 1.926588 8.153870 4.379516 35 H 5.091809 6.134260 3.316792 10.937734 6.148440 36 H 6.934123 8.957817 3.345121 7.701199 8.231017 37 H 6.902259 9.100705 4.065603 5.629547 8.100277 38 H 8.074615 10.298518 5.830889 3.486540 9.107516 39 H 6.608515 8.667042 4.894246 3.488626 7.466264 40 H 5.125039 7.217523 2.531495 5.640639 6.215333 41 H 4.196913 4.556774 4.942399 10.723172 4.594480 42 H 7.120798 6.243619 8.279352 14.921377 7.130498 43 H 6.708265 6.092763 7.438249 14.686554 6.977194 44 H 3.264805 3.956933 4.075650 10.947810 4.120872 45 H 2.523658 4.182058 2.755784 9.192151 3.748615 46 H 5.638693 6.963340 3.005667 9.656878 6.667046 47 H 6.640038 7.924745 3.473642 10.551813 7.746011 48 H 6.091844 6.952078 4.187245 11.338775 6.995387 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799176 2.544829 1.563289 0.000000 15 C 5.896309 3.918945 2.562304 1.535141 0.000000 16 C 5.461465 2.976650 2.526550 1.506891 2.481698 17 C 7.237824 4.808626 4.825704 3.916773 4.665465 18 C 6.683507 4.390951 4.276056 3.673053 4.351101 19 C 10.353793 8.949660 8.925087 8.920532 9.277444 20 C 7.387543 5.362556 5.286354 4.937424 5.489193 21 C 8.365375 6.396201 6.523600 6.143406 6.775222 22 C 9.237247 7.470444 7.587993 7.340625 7.892497 23 C 9.237462 7.659386 7.622367 7.539139 7.942406 24 C 8.361408 6.822403 6.598010 6.600065 6.885378 25 C 7.393891 5.630925 5.346550 5.240361 5.574676 26 C 3.312235 2.515427 1.525467 2.537262 2.998427 27 C 3.733259 3.583266 2.536151 3.621081 3.663096 28 C 4.392398 4.718425 3.805988 4.763877 4.652949 29 C 4.696465 5.075805 4.348174 5.118550 5.093226 30 C 4.363307 4.385911 3.844229 4.417130 4.635793 31 C 3.673413 3.103701 2.557324 3.122598 3.616074 32 H 3.130963 4.462805 5.222114 6.635891 7.636996 33 H 1.080384 2.861606 3.594200 4.875566 5.920575 34 H 4.389717 2.661077 1.930696 2.485966 3.081561 35 H 4.913532 2.739258 2.163946 1.091797 2.153540 36 H 8.161033 5.769741 5.885201 4.952578 5.662048 37 H 8.606960 6.548197 6.812021 6.305738 7.047750 38 H 10.069859 8.328716 8.547210 8.269707 8.869811 39 H 8.610326 7.278899 6.939982 7.076449 7.228397 40 H 6.852166 5.148954 4.634704 4.618815 4.803945 41 H 4.024889 3.829145 2.732845 3.865119 3.816770 42 H 5.526594 6.122710 5.430972 6.168528 6.056245 43 H 5.006315 5.062279 4.689683 5.088591 5.346700 44 H 2.723270 1.089737 2.184721 2.814953 4.226698 45 H 3.298486 1.089316 2.176825 2.736655 4.182306 46 H 6.074400 4.221435 2.782924 2.168994 1.091234 47 H 6.848080 4.711418 3.512071 2.171571 1.091891 48 H 5.883476 4.244816 2.834001 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027358 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933572 3.763131 2.452425 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763082 10.292234 6.769293 27 C 4.877806 7.244398 6.563975 10.535782 7.381044 28 C 6.127382 8.531598 7.912611 11.871844 8.758434 29 C 6.575980 8.989108 8.555117 12.914863 9.551433 30 C 5.869777 8.217961 7.963216 12.726331 9.094278 31 C 4.530914 6.860413 6.611952 11.482050 7.765374 32 H 6.779009 7.973411 7.071312 8.866962 7.150491 33 H 5.740635 7.649355 7.230130 11.270900 8.083606 34 H 2.445983 4.195741 3.181157 7.097612 3.785456 35 H 2.120252 4.266506 4.331818 9.798675 5.703145 36 H 3.489728 1.079267 2.204935 6.597064 2.932592 37 H 4.820587 2.742199 2.723910 4.581780 2.158159 38 H 6.859235 5.066607 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900497 7.147467 6.293474 9.781181 6.924259 42 H 7.639224 10.054427 9.630717 13.933059 10.621330 43 H 6.510206 8.773483 8.659131 13.614189 9.865133 44 H 3.389481 5.162142 5.012136 9.861824 6.124749 45 H 2.567879 3.954248 3.546390 8.108529 4.479408 46 H 2.769449 4.792793 4.198943 8.597070 5.102490 47 H 2.685318 4.465113 4.391717 9.445826 5.586989 48 H 3.436884 5.698996 5.407392 10.257711 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073288 9.029011 7.928269 6.721071 27 C 8.705551 9.613108 9.370690 8.156621 7.073590 28 C 10.085668 10.994648 10.729907 9.494982 8.434877 29 C 10.841087 11.849027 11.710617 10.531137 9.390519 30 C 10.317579 11.424331 11.447891 10.363326 9.135156 31 C 8.963800 10.093224 10.176066 9.142624 7.883909 32 H 7.917735 8.355830 8.079542 7.322125 6.826747 33 H 9.088033 10.045290 10.103833 9.211443 8.163327 34 H 5.109456 5.999497 5.842550 4.729569 3.542740 35 H 6.797254 8.065737 8.394293 7.543094 6.170718 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061003 8.686961 7.420015 6.437875 42 H 11.917870 12.915110 12.748388 11.548521 10.429305 43 H 11.041043 12.199884 12.307100 11.269287 10.008642 44 H 7.079163 8.231560 8.542497 7.773699 6.544845 45 H 5.410659 6.504528 6.799897 6.087535 4.905411 46 H 6.455644 7.444968 7.325068 6.171709 4.940309 47 H 6.781539 7.939878 8.095302 7.133407 5.819734 48 H 7.837396 8.942280 8.944822 7.837685 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621138 6.441413 7.202614 7.212404 33 H 3.159436 3.675142 4.079837 4.074794 3.605338 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761894 4.036656 4.988420 5.045196 4.093230 36 H 7.308962 8.319971 9.601900 10.029283 9.214237 37 H 8.332928 9.145085 10.510850 11.152268 10.504638 38 H 10.048674 10.634189 12.017442 12.841758 12.370592 39 H 8.152596 8.197122 9.483144 10.611964 10.585460 40 H 5.907115 6.143090 7.482433 8.487858 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971733 4.037021 45 H 3.460847 4.488791 5.708101 6.128454 5.422336 46 H 3.319665 3.649361 4.728934 5.434995 5.218822 47 H 4.008406 4.724717 5.634931 5.958566 5.406877 48 H 2.672293 3.194752 3.928188 4.238166 3.852579 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010022 4.969384 0.000000 35 H 2.826931 7.126640 4.785349 3.487392 0.000000 36 H 7.859428 8.783194 8.577357 5.236166 5.210871 37 H 9.129097 8.378765 9.263248 5.637358 6.806615 38 H 11.024130 9.108262 10.881015 7.021751 8.932115 39 H 9.440390 7.369261 9.486294 5.014747 8.081939 40 H 7.132122 6.466934 7.583426 2.759744 5.632369 41 H 3.363346 5.283846 4.234963 3.181685 4.520645 42 H 3.383818 7.982218 4.839174 6.933179 6.051500 43 H 2.132396 7.998781 4.107307 6.554534 4.561651 44 H 2.797582 5.158134 2.682901 3.643479 2.564163 45 H 4.097905 4.599053 3.786456 2.557940 3.027836 46 H 4.242994 7.410262 6.252579 2.657559 3.060027 47 H 4.430188 8.593123 6.840828 3.887169 2.515059 48 H 3.071187 7.888910 5.748351 3.758148 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818515 10.104422 7.357856 5.461424 42 H 11.090584 12.234549 13.913010 11.588415 9.506427 43 H 9.720789 11.144207 13.114233 11.544333 9.240896 44 H 6.057823 7.089679 9.035807 8.288337 6.108125 45 H 4.862737 5.513372 7.320670 6.657512 4.598233 46 H 5.800490 6.886178 8.469154 6.398772 4.061223 47 H 5.352204 6.962535 8.868296 7.552932 5.162314 48 H 6.692200 8.111077 9.929701 8.105339 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970750 4.510912 0.000000 45 H 4.571640 7.186169 6.067955 1.770419 0.000000 46 H 3.490858 6.388969 6.052344 4.763446 4.409812 47 H 4.893721 6.871964 5.985332 4.911929 4.828099 48 H 3.557485 5.133459 4.547511 4.419062 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300799 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711586238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000019 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000037 -0.000021 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2364 79. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000608 0.000000154 2 9 0.000000350 0.000000913 0.000000485 3 9 -0.000000162 0.000000515 0.000000018 4 8 -0.000000028 0.000000130 -0.000000097 5 7 0.000000584 -0.000000042 0.000000297 6 7 0.000000537 -0.000000417 0.000000396 7 7 0.000000706 -0.000000292 0.000000451 8 7 -0.000000209 -0.000000138 0.000000012 9 7 -0.000000584 -0.000001726 -0.000001001 10 6 0.000000619 -0.000000737 0.000000445 11 6 0.000000723 -0.000000008 0.000000633 12 6 0.000000332 0.000000039 0.000000374 13 6 0.000000100 0.000000454 0.000000181 14 6 -0.000000114 0.000000514 0.000000140 15 6 -0.000000258 0.000000747 -0.000000081 16 6 -0.000000035 0.000000318 0.000000105 17 6 -0.000000194 -0.000000033 -0.000000118 18 6 -0.000000030 -0.000000027 -0.000000458 19 6 -0.000000169 -0.000001704 -0.000000573 20 6 -0.000000286 -0.000000533 -0.000000249 21 6 -0.000000173 -0.000000604 -0.000000424 22 6 -0.000000347 -0.000001020 -0.000000473 23 6 -0.000000456 -0.000001121 -0.000000688 24 6 -0.000000427 -0.000000921 -0.000000816 25 6 -0.000000387 -0.000000751 -0.000000529 26 6 -0.000000024 0.000000519 0.000000211 27 6 0.000000034 0.000000395 0.000000000 28 6 -0.000000034 0.000000606 0.000000198 29 6 0.000000064 0.000000942 0.000000329 30 6 0.000000279 0.000001021 0.000000439 31 6 0.000000108 0.000000891 0.000000428 32 1 0.000000734 -0.000000857 0.000000312 33 1 0.000000726 0.000000226 0.000000666 34 1 -0.000000212 -0.000000192 -0.000000134 35 1 -0.000000102 0.000000638 0.000000138 36 1 -0.000000110 0.000000008 -0.000000081 37 1 -0.000000063 -0.000000615 -0.000000212 38 1 -0.000000190 -0.000001203 -0.000000446 39 1 -0.000000497 -0.000001096 -0.000000753 40 1 -0.000000412 -0.000000475 -0.000000470 41 1 -0.000000161 0.000000174 -0.000000070 42 1 0.000000096 0.000001067 0.000000401 43 1 0.000000318 0.000001257 0.000000629 44 1 0.000000496 0.000000394 0.000000517 45 1 0.000000373 -0.000000022 0.000000303 46 1 -0.000000526 0.000000455 -0.000000275 47 1 -0.000000534 0.000000839 -0.000000212 48 1 -0.000000382 0.000000866 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000070 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -8.23D-11 DEPred=-4.29D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.00839385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 0.00000 0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 0.00000 0.00000 -0.84483 D7 -2.94322 0.00000 0.00000 0.00000 0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 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0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000016 0.000004 NO Predicted change in Energy=-1.358143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926596 6.672198 2 9 0 -1.993574 10.817247 2.821834 3 9 0 2.363533 9.382175 -0.058468 4 8 0 1.085030 8.419790 4.465497 5 7 0 1.126396 11.195086 5.090713 6 7 0 2.138380 10.916533 5.943546 7 7 0 2.709314 12.614137 4.570782 8 7 0 -0.491441 7.381728 6.489787 9 7 0 3.767686 4.254633 11.992275 10 6 0 3.059563 11.790699 5.592811 11 6 0 1.488258 12.206436 4.283104 12 6 0 -0.102285 10.427908 5.114148 13 6 0 -0.055352 9.191508 4.177613 14 6 0 -1.350359 8.337801 4.372578 15 6 0 -1.366100 7.115845 3.443475 16 6 0 -1.476985 7.878976 5.802321 17 6 0 -2.193309 7.229894 8.033601 18 6 0 -0.873915 7.013866 7.765440 19 6 0 2.984733 4.723064 11.280294 20 6 0 0.121512 6.431385 8.682721 21 6 0 -0.114411 6.372612 10.060453 22 6 0 0.817942 5.811147 10.914694 23 6 0 2.013822 5.303020 10.398438 24 6 0 2.264758 5.363724 9.025170 25 6 0 1.323242 5.924359 8.178955 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176733 9.297961 1.963409 28 6 0 1.279850 9.738284 0.655708 29 6 0 0.315429 10.527904 0.056546 30 6 0 -0.796427 10.886764 0.807892 31 6 0 -0.896779 10.445718 2.113911 32 1 0 4.015569 11.841459 6.094849 33 1 0 0.838741 12.610030 3.519907 34 1 0 0.919197 7.979470 5.321642 35 1 0 -2.207797 8.972050 4.139019 36 1 0 -2.743525 7.004420 8.934289 37 1 0 -1.027640 6.783512 10.475235 38 1 0 0.628484 5.771617 11.980926 39 1 0 3.192433 4.969913 8.626570 40 1 0 1.512515 5.966303 7.113628 41 1 0 1.953115 8.681985 2.395790 42 1 0 0.435090 10.851225 -0.970229 43 1 0 -1.586104 11.502918 0.395112 44 1 0 -0.929098 11.081863 4.838016 45 1 0 -0.242567 10.104486 6.144841 46 1 0 -0.482463 6.499392 3.616573 47 1 0 -2.255735 6.510063 3.627333 48 1 0 -1.374951 7.425214 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798647 0.000000 5 N 5.479506 3.876182 5.597430 2.845149 0.000000 6 N 5.970052 5.179574 6.199122 3.086730 1.352415 7 N 7.663375 5.329614 5.656421 4.499102 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372242 9 N 9.342498 12.663216 13.171323 9.010970 10.137942 10 C 7.248509 5.844666 6.182427 4.066035 2.084225 11 C 6.630731 4.023470 5.252790 3.812420 1.343877 12 C 4.117059 2.997209 5.824927 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438540 3.848910 15 C 3.698398 3.805330 5.595535 2.958520 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275577 17 C 1.718592 6.330206 9.533031 4.989461 5.950107 18 C 2.540229 6.337080 8.792240 4.087017 5.351449 19 C 8.188028 11.552842 12.274393 7.982238 9.146114 20 C 3.985085 7.619670 9.494324 4.760997 6.050219 21 C 4.700175 8.699635 10.843903 6.077263 7.035209 22 C 6.072747 9.922703 11.642653 6.961932 7.937297 23 C 6.758696 10.191705 11.229812 6.765848 7.979719 24 C 6.291634 9.292776 9.933287 5.614439 7.126051 25 C 4.977399 7.977492 8.994100 4.480368 6.112000 26 C 5.272502 2.370360 3.620481 2.359772 3.015001 27 C 6.427276 3.618835 2.345969 2.653307 3.658093 28 C 7.589747 4.070819 1.345819 4.036196 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142532 30 C 6.921645 2.343918 3.605512 4.796239 4.704770 31 C 5.608280 1.357258 4.059555 3.682649 3.676430 32 H 8.034963 6.918919 6.829393 4.790685 3.126245 33 H 6.814262 3.423942 5.054582 4.302662 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230548 35 H 2.846438 2.277196 6.219658 3.354741 4.118792 36 H 2.454006 7.243079 10.611571 6.052372 6.878303 37 H 4.423931 8.705090 11.367145 6.577061 7.286627 38 H 6.769689 10.780656 12.688322 7.981412 8.782765 39 H 7.115333 9.735550 9.776758 5.801494 7.451414 40 H 4.919008 7.365040 7.989453 3.635236 5.619737 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990110 6.109923 43 H 7.357139 2.554438 4.505876 5.762696 5.431490 44 H 4.185133 2.295239 6.140514 3.358886 2.074062 45 H 3.535596 3.823144 6.767165 2.724134 2.043197 46 H 4.195032 4.643161 5.469557 2.620236 5.177939 47 H 3.434897 4.389692 6.570524 3.938311 5.960682 48 H 4.593037 3.474050 4.882165 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439503 6.426936 0.000000 9 N 9.144544 11.228536 7.628647 0.000000 10 C 1.317482 1.358406 5.731773 9.911957 0.000000 11 C 2.200812 1.319075 5.662726 11.307444 2.087384 12 C 2.438696 3.602768 3.364972 10.019713 3.476148 13 C 3.302529 4.417278 2.968439 10.002865 4.296659 14 C 4.614012 5.899770 2.476771 10.046215 5.732268 15 C 5.742557 6.936211 3.180526 10.374213 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059964 8.063305 2.302774 7.749629 7.372317 18 C 5.255857 7.376205 1.381629 6.857402 6.558254 19 C 8.219262 10.361585 6.488547 1.157307 9.072185 20 C 5.629155 7.863280 2.467350 5.383864 6.848498 21 C 6.532321 8.778755 3.729627 4.825811 7.706465 22 C 7.247126 9.492269 4.874526 3.504984 8.312782 23 C 7.167504 9.375378 5.086740 2.591423 8.141106 24 C 6.351856 8.521014 4.254073 3.506079 7.329312 25 C 5.530218 7.726139 2.875811 4.827494 6.642055 26 C 4.028881 4.377162 4.428328 11.341603 4.662740 27 C 4.402957 4.488231 5.190650 11.520692 4.788669 28 C 5.485123 5.063764 6.536613 12.836570 5.635137 29 C 6.175026 5.519183 7.206667 13.918823 6.306755 30 C 5.915143 5.425254 6.682980 13.780664 6.211377 31 C 4.909171 4.872593 5.357297 12.556626 5.437312 32 H 2.098146 2.150840 6.352819 9.612545 1.081002 33 H 3.229708 2.145554 6.158304 12.254485 3.146472 34 H 3.240295 5.024782 1.926593 8.153874 4.379516 35 H 5.091815 6.134264 3.316793 10.937736 6.148445 36 H 6.934131 8.957822 3.345121 7.701201 8.231026 37 H 6.902301 9.100746 4.065608 5.629547 8.100322 38 H 8.074646 10.298552 5.830891 3.486540 9.107553 39 H 6.608475 8.667005 4.894243 3.488627 7.466222 40 H 5.124996 7.217485 2.531490 5.640640 6.215290 41 H 4.196916 4.556780 4.942402 10.723183 4.594483 42 H 7.120797 6.243617 8.279354 14.921385 7.130495 43 H 6.708260 6.092754 7.438250 14.686555 6.977186 44 H 3.264805 3.956933 4.075647 10.947799 4.120872 45 H 2.523658 4.182058 2.755782 9.192138 3.748615 46 H 5.638684 6.963337 3.005655 9.656868 6.667038 47 H 6.640036 7.924741 3.473641 10.551816 7.746006 48 H 6.091833 6.952068 4.187239 11.338766 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563289 0.000000 15 C 5.896308 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976648 2.526551 1.506891 2.481697 17 C 7.237826 4.808625 4.825705 3.916773 4.665462 18 C 6.683510 4.390950 4.276058 3.673052 4.351095 19 C 10.353790 8.949653 8.925088 8.920532 9.277440 20 C 7.387546 5.362555 5.286356 4.937424 5.489187 21 C 8.365394 6.396210 6.523609 6.143407 6.775213 22 C 9.237263 7.470451 7.588000 7.340626 7.892489 23 C 9.237461 7.659381 7.622368 7.539138 7.942400 24 C 8.361391 6.822386 6.598004 6.600062 6.885375 25 C 7.393874 5.630908 5.346544 5.240358 5.574673 26 C 3.312234 2.515428 1.525467 2.537261 2.998428 27 C 3.733264 3.583270 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635801 31 C 3.673408 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594199 4.875566 5.920576 34 H 4.389718 2.661076 1.930695 2.485963 3.081549 35 H 4.913535 2.739266 2.163947 1.091797 2.153539 36 H 8.161034 5.769740 5.885202 4.952577 5.662045 37 H 8.606993 6.548218 6.812036 6.305742 7.047741 38 H 10.069885 8.328729 8.547221 8.269709 8.869802 39 H 8.610295 7.278873 6.939971 7.076445 7.228397 40 H 6.852132 5.148924 4.634689 4.618810 4.803945 41 H 4.024897 3.829149 2.732846 3.865113 3.816755 42 H 5.526596 6.122712 5.430973 6.168526 6.056247 43 H 5.006308 5.062278 4.689683 5.088593 5.346711 44 H 2.723270 1.089737 2.184721 2.814955 4.226703 45 H 3.298486 1.089316 2.176825 2.736658 4.182305 46 H 6.074402 4.221434 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769297 27 C 4.877805 7.244398 6.563978 10.535791 7.381049 28 C 6.127381 8.531598 7.912613 11.871853 8.758439 29 C 6.575979 8.989106 8.555118 12.914870 9.551437 30 C 5.869775 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779011 7.973422 7.071321 8.866962 7.150501 33 H 5.740633 7.649354 7.230130 11.270897 8.083607 34 H 2.445985 4.195745 3.181162 7.097617 3.785462 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781192 6.924267 42 H 7.639223 10.054425 9.630718 13.933067 10.621334 43 H 6.510205 8.773479 8.659130 13.614190 9.865133 44 H 3.389477 5.162137 5.012131 9.861813 6.124744 45 H 2.567879 3.954249 3.546389 8.108517 4.479403 46 H 2.769444 4.792782 4.198930 8.597059 5.102476 47 H 2.685321 4.465115 4.391716 9.445829 5.586988 48 H 3.436884 5.698995 5.407387 10.257703 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073297 9.029014 7.928266 6.721068 27 C 8.705563 9.613121 9.370698 8.156622 7.073589 28 C 10.085680 10.994661 10.729915 9.494984 8.434878 29 C 10.841096 11.849037 11.710623 10.531138 9.390519 30 C 10.317586 11.424338 11.447893 10.363324 9.135153 31 C 8.963806 10.093230 10.176067 9.142619 7.883904 32 H 7.917768 8.355859 8.079546 7.322102 6.826727 33 H 9.088048 10.045303 10.103831 9.211427 8.163312 34 H 5.109469 5.999509 5.842555 4.729565 3.542736 35 H 6.797258 8.065741 8.394294 7.543092 6.170717 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061019 8.686972 7.420018 6.437876 42 H 11.917880 12.915121 12.748395 11.548522 10.429304 43 H 11.041048 12.199889 12.307101 11.269283 10.008638 44 H 7.079168 8.231562 8.542488 7.773680 6.544827 45 H 5.410668 6.504532 6.799886 6.087512 4.905389 46 H 6.455627 7.444952 7.325056 6.171701 4.940300 47 H 6.781533 7.939874 8.095303 7.133414 5.819742 48 H 7.837388 8.942271 8.944813 7.837677 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621136 6.441410 7.202608 7.212396 33 H 3.159436 3.675149 4.079845 4.074797 3.605335 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988412 5.045189 4.093225 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332942 9.145102 10.510866 11.152281 10.504649 38 H 10.048686 10.634205 12.017458 12.841772 12.370602 39 H 8.152588 8.197118 9.483142 10.611961 10.585454 40 H 5.907104 6.143081 7.482427 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319676 3.649366 4.728942 5.435010 5.218840 47 H 4.008404 4.724707 5.634921 5.958561 5.406879 48 H 2.672289 3.194733 3.928173 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010022 4.969386 0.000000 35 H 2.826929 7.126644 4.785351 3.487392 0.000000 36 H 7.859425 8.783207 8.577355 5.236170 5.210872 37 H 9.129108 8.378817 9.263276 5.637377 6.806622 38 H 11.024139 9.108306 10.881036 7.021766 8.932120 39 H 9.440382 7.369214 9.486267 5.014737 8.081936 40 H 7.132112 6.466889 7.583397 2.759725 5.632365 41 H 3.363346 5.283847 4.234973 3.181685 4.520638 42 H 3.383818 7.982213 4.839178 6.933179 6.051492 43 H 2.132396 7.998772 4.107300 6.554534 4.561648 44 H 2.797583 5.158134 2.682901 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557937 3.027847 46 H 4.243011 7.410251 6.252585 2.657545 3.060027 47 H 4.430191 8.593118 6.840827 3.887163 2.515055 48 H 3.071199 7.888893 5.748352 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818534 10.104441 7.357854 5.461415 42 H 11.090580 12.234562 13.913024 11.588413 9.506421 43 H 9.720784 11.144216 13.114241 11.544326 9.240887 44 H 6.057817 7.089695 9.035815 8.288311 6.108097 45 H 4.862738 5.513395 7.320681 6.657480 4.598197 46 H 5.800479 6.886159 8.469136 6.398768 4.061220 47 H 5.352206 6.962525 8.868288 7.552944 5.162328 48 H 6.692199 8.111070 9.929692 8.105331 5.719438 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388983 6.052364 4.763450 4.409806 47 H 4.893706 6.871958 5.985337 4.911932 4.828102 48 H 3.557457 5.133457 4.547529 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712697107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000027 -0.000003 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3428 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000448 0.000000092 2 9 0.000000262 0.000000956 0.000000566 3 9 -0.000000089 0.000000518 0.000000015 4 8 -0.000000069 -0.000000014 0.000000002 5 7 0.000000462 -0.000000100 0.000000564 6 7 0.000000334 -0.000000371 0.000000181 7 7 0.000000922 -0.000000263 0.000000695 8 7 -0.000000082 0.000000082 -0.000000231 9 7 -0.000000438 -0.000001854 -0.000000888 10 6 0.000000789 -0.000000517 0.000000291 11 6 0.000000614 -0.000000288 0.000000534 12 6 0.000000496 0.000000273 0.000000285 13 6 -0.000000053 0.000000279 0.000000065 14 6 -0.000000101 0.000000620 0.000000009 15 6 -0.000000418 0.000000645 -0.000000148 16 6 -0.000000183 0.000000269 -0.000000149 17 6 -0.000000058 0.000000070 -0.000000091 18 6 -0.000000302 -0.000000203 0.000000076 19 6 -0.000000549 -0.000001449 -0.000000899 20 6 -0.000000213 -0.000000493 -0.000000455 21 6 -0.000000153 -0.000000668 -0.000000298 22 6 -0.000000123 -0.000001044 -0.000000457 23 6 -0.000000371 -0.000001183 -0.000000636 24 6 -0.000000430 -0.000001066 -0.000000557 25 6 -0.000000423 -0.000000668 -0.000000482 26 6 0.000000060 0.000000512 0.000000217 27 6 -0.000000119 0.000000458 0.000000167 28 6 -0.000000091 0.000000672 0.000000128 29 6 0.000000105 0.000000907 0.000000368 30 6 0.000000168 0.000001010 0.000000505 31 6 0.000000347 0.000000716 0.000000327 32 1 0.000000712 -0.000000846 0.000000389 33 1 0.000000699 0.000000261 0.000000653 34 1 -0.000000048 -0.000000091 -0.000000181 35 1 0.000000033 0.000000692 0.000000266 36 1 -0.000000102 0.000000036 -0.000000089 37 1 -0.000000059 -0.000000522 -0.000000218 38 1 -0.000000164 -0.000001124 -0.000000511 39 1 -0.000000571 -0.000001159 -0.000000780 40 1 -0.000000436 -0.000000556 -0.000000532 41 1 -0.000000122 0.000000196 -0.000000062 42 1 0.000000105 0.000001079 0.000000388 43 1 0.000000310 0.000001243 0.000000615 44 1 0.000000481 0.000000358 0.000000540 45 1 0.000000342 -0.000000017 0.000000283 46 1 -0.000000514 0.000000481 -0.000000303 47 1 -0.000000519 0.000000839 -0.000000186 48 1 -0.000000402 0.000000876 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000532 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 0.000000066 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 5.91D-12 DEPred=-1.36D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.07667134D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.373758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926602 6.672199 2 9 0 -1.993585 10.817231 2.821821 3 9 0 2.363552 9.382198 -0.058454 4 8 0 1.085031 8.419802 4.465501 5 7 0 1.126378 11.195092 5.090722 6 7 0 2.138350 10.916548 5.943572 7 7 0 2.709305 12.614137 4.570799 8 7 0 -0.491438 7.381724 6.489783 9 7 0 3.767686 4.254611 11.992261 10 6 0 3.059539 11.790709 5.592841 11 6 0 1.488253 12.206433 4.283107 12 6 0 -0.102302 10.427912 5.114145 13 6 0 -0.055356 9.191510 4.177611 14 6 0 -1.350358 8.337794 4.372574 15 6 0 -1.366087 7.115838 3.443472 16 6 0 -1.476983 7.878971 5.802317 17 6 0 -2.193302 7.229905 8.033603 18 6 0 -0.873910 7.013870 7.765439 19 6 0 2.984734 4.723048 11.280283 20 6 0 0.121517 6.431387 8.682718 21 6 0 -0.114378 6.372668 10.060457 22 6 0 0.817974 5.811199 10.914696 23 6 0 2.013824 5.303011 10.398430 24 6 0 2.264732 5.363660 9.025155 25 6 0 1.323218 5.924302 8.178942 26 6 0 0.067496 9.650293 2.727965 27 6 0 1.176741 9.297973 1.963415 28 6 0 1.279861 9.738297 0.655714 29 6 0 0.315436 10.527906 0.056546 30 6 0 -0.796428 10.886756 0.807886 31 6 0 -0.896783 10.445710 2.113904 32 1 0 4.015537 11.841475 6.094894 33 1 0 0.838747 12.610019 3.519897 34 1 0 0.919198 7.979476 5.321643 35 1 0 -2.207799 8.972037 4.139012 36 1 0 -2.743516 7.004436 8.934294 37 1 0 -1.027583 6.783617 10.475245 38 1 0 0.628540 5.771711 11.980934 39 1 0 3.192383 4.969801 8.626546 40 1 0 1.512468 5.966205 7.113609 41 1 0 1.953126 8.682005 2.395800 42 1 0 0.435100 10.851229 -0.970228 43 1 0 -1.586109 11.502902 0.395100 44 1 0 -0.929114 11.081864 4.838005 45 1 0 -0.242591 10.104490 6.144837 46 1 0 -0.482445 6.499392 3.616571 47 1 0 -2.255717 6.510048 3.627330 48 1 0 -1.374940 7.425206 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649279 4.234056 4.798645 0.000000 5 N 5.479487 3.876191 5.597428 2.845144 0.000000 6 N 5.970023 5.179583 6.199134 3.086732 1.352415 7 N 7.663357 5.329631 5.656409 4.499089 2.188530 8 N 2.551467 5.245293 7.418375 2.767775 4.372240 9 N 9.342497 12.663222 13.171313 9.010969 10.137950 10 C 7.248483 5.844679 6.182432 4.066029 2.084225 11 C 6.630718 4.023485 5.252771 3.812404 1.343877 12 C 4.117044 2.997210 5.824924 2.421364 1.448713 13 C 4.044883 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875195 2.438541 3.848910 15 C 3.698408 3.805327 5.595542 2.958521 5.056296 16 C 1.734964 4.217061 7.166453 2.939981 4.275572 17 C 1.718592 6.330203 9.533031 4.989456 5.950087 18 C 2.540229 6.337080 8.792238 4.087014 5.351437 19 C 8.188026 11.552848 12.274384 7.982237 9.146120 20 C 3.985085 7.619672 9.494319 4.760994 6.050212 21 C 4.700178 8.699621 10.843882 6.077242 7.035163 22 C 6.072749 9.922694 11.642632 6.961914 7.937260 23 C 6.758695 10.191710 11.229805 6.765847 7.979721 24 C 6.291631 9.292796 9.933296 5.614458 7.126094 25 C 4.977395 7.977511 8.994112 4.480390 6.112044 26 C 5.272499 2.370360 3.620481 2.359771 3.015005 27 C 6.427275 3.618835 2.345969 2.653305 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947248 5.142537 30 C 6.921644 2.343918 3.605512 4.796238 4.704778 31 C 5.608277 1.357258 4.059555 3.682649 3.676438 32 H 8.034932 6.918932 6.829406 4.790681 3.126245 33 H 6.814256 3.423960 5.054548 4.302644 2.133598 34 H 4.124315 4.773496 5.744496 0.976916 3.230547 35 H 2.846436 2.277196 6.219663 3.354742 4.118793 36 H 2.454007 7.243075 10.611571 6.052367 6.878280 37 H 4.423936 8.705062 11.367112 6.577025 7.286546 38 H 6.769693 10.780638 12.688292 7.981384 8.782706 39 H 7.115328 9.735581 9.776781 5.801528 7.451488 40 H 4.919001 7.365073 7.989484 3.635287 5.619822 41 H 6.570230 4.507461 2.584973 2.259646 3.776469 42 H 8.865947 4.503254 2.590041 5.990109 6.109928 43 H 7.357138 2.554438 4.505876 5.762696 5.431500 44 H 4.185124 2.295240 6.140508 3.358886 2.074062 45 H 3.535572 3.823142 6.767164 2.724137 2.043196 46 H 4.195044 4.643157 5.469560 2.620236 5.177937 47 H 3.434913 4.389691 6.570533 3.938311 5.960681 48 H 4.593045 3.474045 4.882176 3.364399 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426928 0.000000 9 N 9.144549 11.228533 7.628646 0.000000 10 C 1.317482 1.358406 5.731762 9.911954 0.000000 11 C 2.200812 1.319075 5.662721 11.307447 2.087384 12 C 2.438695 3.602768 3.364977 10.019727 3.476148 13 C 3.302532 4.417275 2.968440 10.002869 4.296659 14 C 4.614010 5.899768 2.476770 10.046213 5.732265 15 C 5.742558 6.936208 3.180522 10.374201 6.786780 16 C 4.724135 6.439211 1.300447 8.885828 5.993797 17 C 6.059932 8.063282 2.302774 7.749627 7.372285 18 C 5.255835 7.376187 1.381629 6.857401 6.558231 19 C 8.219264 10.361579 6.488545 1.157307 9.072179 20 C 5.629139 7.863264 2.467350 5.383863 6.848478 21 C 6.532256 8.778693 3.729622 4.825811 7.706394 22 C 7.247072 9.492214 4.874522 3.504984 8.312719 23 C 7.167501 9.375369 5.086739 2.591423 8.141096 24 C 6.351904 8.521053 4.254076 3.506078 7.329356 25 C 5.530266 7.726178 2.875815 4.827494 6.642098 26 C 4.028891 4.377164 4.428328 11.341604 4.662748 27 C 4.402968 4.488223 5.190649 11.520688 4.788674 28 C 5.485136 5.063759 6.536612 12.836565 5.635146 29 C 6.175041 5.519189 7.206667 13.918820 6.306769 30 C 5.915157 5.425267 6.682980 13.780665 6.211393 31 C 4.909183 4.872605 5.357298 12.556629 5.437325 32 H 2.098146 2.150840 6.352806 9.612538 1.081002 33 H 3.229708 2.145554 6.158303 12.254489 3.146472 34 H 3.240296 5.024771 1.926591 8.153874 4.379510 35 H 5.091814 6.134267 3.316793 10.937735 6.148445 36 H 6.934094 8.957795 3.345121 7.701197 8.230988 37 H 6.902196 9.100647 4.065598 5.629548 8.100210 38 H 8.074566 10.298469 5.830886 3.486540 9.107460 39 H 6.608565 8.667082 4.894248 3.488626 7.466311 40 H 5.125096 7.217569 2.531500 5.640639 6.215386 41 H 4.196924 4.556763 4.942400 10.723177 4.594482 42 H 7.120812 6.243624 8.279354 14.921382 7.130510 43 H 6.708274 6.092773 7.438251 14.686558 6.977204 44 H 3.264804 3.956937 4.075656 10.947817 4.120873 45 H 2.523653 4.182058 2.755788 9.192159 3.748613 46 H 5.638685 6.963327 3.005651 9.656854 6.667033 47 H 6.640034 7.924738 3.473635 10.551799 7.746003 48 H 6.091839 6.952068 4.187235 11.338756 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535140 0.000000 16 C 5.461460 2.976647 2.526549 1.506890 2.481698 17 C 7.237810 4.808614 4.825700 3.916773 4.665469 18 C 6.683499 4.390947 4.276056 3.673052 4.351096 19 C 10.353791 8.949666 8.925091 8.920530 9.277429 20 C 7.387537 5.362557 5.286355 4.937423 5.489184 21 C 8.365346 6.396182 6.523590 6.143402 6.775217 22 C 9.237222 7.470431 7.587985 7.340621 7.892490 23 C 9.237459 7.659391 7.622370 7.539137 7.942392 24 C 8.361428 6.822426 6.598024 6.600065 6.885358 25 C 7.393912 5.630949 5.346566 5.240362 5.574657 26 C 3.312230 2.515427 1.525467 2.537262 2.998429 27 C 3.733249 3.583268 2.536151 3.621079 3.663094 28 C 4.392391 4.718426 3.805988 4.763875 4.652948 29 C 4.696463 5.075806 4.348174 5.118550 5.093230 30 C 4.363309 4.385911 3.844229 4.417131 4.635801 31 C 3.673415 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222112 6.635886 7.636986 33 H 1.080384 2.861607 3.594191 4.875566 5.920571 34 H 4.389709 2.661081 1.930697 2.485963 3.081546 35 H 4.913540 2.739265 2.163947 1.091797 2.153540 36 H 8.161016 5.769727 5.885196 4.952578 5.662054 37 H 8.606912 6.548162 6.812002 6.305731 7.047751 38 H 10.069821 8.328693 8.547197 8.269701 8.869807 39 H 8.610364 7.278934 6.940004 7.076451 7.228374 40 H 6.852209 5.148997 4.634733 4.618818 4.803919 41 H 4.024875 3.829147 2.732846 3.865116 3.816762 42 H 5.526593 6.122711 5.430972 6.168528 6.056250 43 H 5.006320 5.062279 4.689683 5.088593 5.346711 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176824 2.736654 4.182303 46 H 6.074392 4.221434 2.782925 2.168994 1.091234 47 H 6.848077 4.711419 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933570 3.763131 2.452425 2.418817 25 C 4.160553 3.753882 2.487069 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292238 6.769295 27 C 4.877805 7.244396 6.563975 10.535787 7.381046 28 C 6.127382 8.531597 7.912611 11.871848 8.758436 29 C 6.575979 8.989105 8.555116 12.914867 9.551435 30 C 5.869776 8.217957 7.963215 12.726334 9.094279 31 C 4.530913 6.860409 6.611951 11.482053 7.765375 32 H 6.778997 7.973383 7.071292 8.866951 7.150474 33 H 5.740632 7.649346 7.230125 11.270899 8.083603 34 H 2.445983 4.195741 3.181158 7.097616 3.785459 35 H 2.120252 4.266507 4.331818 9.798676 5.703147 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742205 2.723909 4.581780 2.158159 38 H 6.859233 5.066610 4.644428 2.672500 3.401540 39 H 6.184054 5.870711 4.631896 2.673261 3.401412 40 H 3.783514 4.021947 2.686500 4.590662 2.147846 41 H 4.900496 7.147467 6.293474 9.781186 6.924262 42 H 7.639224 10.054425 9.630716 13.933063 10.621332 43 H 6.510206 8.773478 8.659130 13.614192 9.865133 44 H 3.389481 5.162132 5.012134 9.861830 6.124751 45 H 2.567874 3.954232 3.546385 8.108536 4.479408 46 H 2.769446 4.792792 4.198932 8.597046 5.102473 47 H 2.685321 4.465125 4.391716 9.445813 5.586983 48 H 3.436884 5.699000 5.407387 10.257693 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033762 9.073281 9.029014 7.928283 6.721086 27 C 8.705543 9.613102 9.370694 8.156636 7.073605 28 C 10.085661 10.994642 10.729911 9.494996 8.434892 29 C 10.841078 11.849021 11.710620 10.531151 9.390533 30 C 10.317570 11.424325 11.447894 10.363339 9.135169 31 C 8.963790 10.093217 10.176069 9.142637 7.883922 32 H 7.917685 8.355784 8.079529 7.322147 6.826769 33 H 9.088010 10.045270 10.103831 9.211461 8.163347 34 H 5.109449 5.999493 5.842554 4.729583 3.542758 35 H 6.797253 8.065736 8.394294 7.543097 6.170722 36 H 2.929119 4.246177 5.260306 5.270953 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267682 9.060998 8.686966 7.420031 6.437891 42 H 11.917862 12.915104 12.748391 11.548534 10.429318 43 H 11.041033 12.199877 12.307103 11.269299 10.008654 44 H 7.079147 8.231549 8.542503 7.773721 6.544869 45 H 5.410639 6.504514 6.799902 6.087559 4.905437 46 H 6.455633 7.444953 7.325046 6.171681 4.940281 47 H 6.781543 7.939879 8.095290 7.133385 5.819712 48 H 7.837390 8.942271 8.944805 7.837664 6.554622 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621146 6.441425 7.202628 7.212416 33 H 3.159424 3.675123 4.079818 4.074782 3.605334 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036653 4.988416 5.045192 4.093228 36 H 7.308958 8.319969 9.601898 10.029279 9.214233 37 H 8.332909 9.145068 10.510834 11.152250 10.504619 38 H 10.048661 10.634177 12.017430 12.841746 12.370579 39 H 8.152618 8.197146 9.483167 10.611987 10.585482 40 H 5.907142 6.143117 7.482459 8.487882 8.324961 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971732 4.037021 45 H 3.460847 4.488793 5.708102 6.128455 5.422335 46 H 3.319674 3.649367 4.728943 5.435009 5.218838 47 H 4.008405 4.724712 5.634927 5.958566 5.406881 48 H 2.672291 3.194741 3.928181 4.238169 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475131 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010016 4.969375 0.000000 35 H 2.826931 7.126644 4.785359 3.487392 0.000000 36 H 7.859423 8.783162 8.577347 5.236165 5.210872 37 H 9.129078 8.378691 9.263208 5.637344 6.806610 38 H 11.024117 9.108197 10.880983 7.021742 8.932113 39 H 9.440412 7.369311 9.486327 5.014768 8.081944 40 H 7.132146 6.466988 7.583465 2.759778 5.632374 41 H 3.363346 5.283851 4.234941 3.181683 4.520641 42 H 3.383818 7.982234 4.839163 6.933178 6.051496 43 H 2.132395 7.998794 4.107308 6.554534 4.561650 44 H 2.797582 5.158134 2.682909 3.643484 2.564175 45 H 4.097904 4.599050 3.786460 2.557945 3.027841 46 H 4.243008 7.410248 6.252572 2.657541 3.060027 47 H 4.430192 8.593114 6.840826 3.887159 2.515056 48 H 3.071197 7.888899 5.748347 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282463 4.951335 4.297472 0.000000 40 H 4.744072 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818499 10.104411 7.357881 5.461453 42 H 11.090581 12.234531 13.912998 11.588437 9.506450 43 H 9.720783 11.144188 13.114219 11.544353 9.240917 44 H 6.057810 7.089647 9.035787 8.288371 6.108164 45 H 4.862719 5.513333 7.320647 6.657549 4.598277 46 H 5.800490 6.886172 8.469142 6.398739 4.061187 47 H 5.352218 6.962550 8.868302 7.552902 5.162279 48 H 6.692206 8.111076 9.929694 8.105313 5.719419 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970749 4.510911 0.000000 45 H 4.571642 7.186169 6.067954 1.770419 0.000000 46 H 3.490858 6.388983 6.052360 4.763451 4.409806 47 H 4.893712 6.871964 5.985339 4.911936 4.828098 48 H 3.557467 5.133462 4.547527 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715305057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000028 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000458 0.000000047 2 9 0.000000336 0.000000873 0.000000509 3 9 -0.000000233 0.000000553 0.000000052 4 8 -0.000000124 0.000000036 -0.000000084 5 7 0.000000625 -0.000000223 0.000000455 6 7 0.000000621 -0.000000482 0.000000170 7 7 0.000000761 -0.000000429 0.000000383 8 7 -0.000000259 -0.000000041 -0.000000139 9 7 -0.000000620 -0.000001724 -0.000001041 10 6 0.000000558 -0.000000573 0.000000645 11 6 0.000000624 0.000000173 0.000000618 12 6 0.000000363 0.000000149 0.000000407 13 6 0.000000145 0.000000334 0.000000187 14 6 0.000000010 0.000000540 0.000000174 15 6 -0.000000388 0.000000633 -0.000000161 16 6 -0.000000239 0.000000357 0.000000038 17 6 -0.000000141 0.000000111 -0.000000018 18 6 -0.000000104 -0.000000190 -0.000000292 19 6 -0.000000097 -0.000001724 -0.000000482 20 6 -0.000000230 -0.000000510 -0.000000235 21 6 -0.000000177 -0.000000708 -0.000000410 22 6 -0.000000478 -0.000000915 -0.000000513 23 6 -0.000000405 -0.000001160 -0.000000721 24 6 -0.000000464 -0.000000925 -0.000000872 25 6 -0.000000359 -0.000000655 -0.000000493 26 6 0.000000116 0.000000520 0.000000142 27 6 -0.000000045 0.000000395 0.000000053 28 6 0.000000101 0.000000522 0.000000176 29 6 0.000000104 0.000000954 0.000000274 30 6 0.000000193 0.000001049 0.000000460 31 6 0.000000102 0.000000854 0.000000508 32 1 0.000000715 -0.000000850 0.000000317 33 1 0.000000729 0.000000221 0.000000640 34 1 -0.000000159 -0.000000064 -0.000000078 35 1 -0.000000014 0.000000765 0.000000177 36 1 -0.000000097 0.000000021 -0.000000078 37 1 -0.000000059 -0.000000624 -0.000000215 38 1 -0.000000185 -0.000001221 -0.000000434 39 1 -0.000000483 -0.000001099 -0.000000754 40 1 -0.000000407 -0.000000504 -0.000000480 41 1 -0.000000179 0.000000208 -0.000000073 42 1 0.000000105 0.000001073 0.000000373 43 1 0.000000299 0.000001275 0.000000614 44 1 0.000000484 0.000000340 0.000000462 45 1 0.000000359 0.000000029 0.000000306 46 1 -0.000000551 0.000000496 -0.000000306 47 1 -0.000000518 0.000000835 -0.000000206 48 1 -0.000000391 0.000000848 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001724 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000061 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 6.59D-11 DEPred=-3.37D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.84464133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Quartic linear search produced a step of -0.86620. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 -0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 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-0.00000 -3.12635 D102 0.01458 -0.00000 -0.00000 0.00000 -0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.583165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977363 7.926610 6.672204 2 9 0 -1.993575 10.817238 2.821828 3 9 0 2.363544 9.382178 -0.058461 4 8 0 1.085031 8.419791 4.465500 5 7 0 1.126390 11.195090 5.090711 6 7 0 2.138376 10.916540 5.943543 7 7 0 2.709302 12.614149 4.570783 8 7 0 -0.491442 7.381726 6.489787 9 7 0 3.767685 4.254614 11.992265 10 6 0 3.059555 11.790711 5.592810 11 6 0 1.488248 12.206444 4.283104 12 6 0 -0.102288 10.427909 5.114146 13 6 0 -0.055352 9.191507 4.177613 14 6 0 -1.350359 8.337799 4.372578 15 6 0 -1.366098 7.115841 3.443477 16 6 0 -1.476985 7.878977 5.802322 17 6 0 -2.193305 7.229911 8.033608 18 6 0 -0.873914 7.013871 7.765442 19 6 0 2.984732 4.723050 11.280287 20 6 0 0.121513 6.431386 8.682721 21 6 0 -0.114406 6.372617 10.060454 22 6 0 0.817947 5.811149 10.914693 23 6 0 2.013822 5.303012 10.398434 24 6 0 2.264752 5.363710 9.025165 25 6 0 1.323237 5.924351 8.178952 26 6 0 0.067498 9.650289 2.727967 27 6 0 1.176738 9.297961 1.963413 28 6 0 1.279857 9.738284 0.655711 29 6 0 0.315435 10.527900 0.056547 30 6 0 -0.796424 10.886757 0.807890 31 6 0 -0.896777 10.445712 2.113908 32 1 0 4.015560 11.841475 6.094849 33 1 0 0.838729 12.610036 3.519908 34 1 0 0.919198 7.979471 5.321645 35 1 0 -2.207796 8.972047 4.139017 36 1 0 -2.743520 7.004444 8.934299 37 1 0 -1.027630 6.783524 10.475239 38 1 0 0.628494 5.771622 11.980926 39 1 0 3.192422 4.969891 8.626561 40 1 0 1.512505 5.966291 7.113624 41 1 0 1.953121 8.681989 2.395796 42 1 0 0.435098 10.851221 -0.970228 43 1 0 -1.586102 11.502908 0.395107 44 1 0 -0.929103 11.081861 4.838012 45 1 0 -0.242570 10.104488 6.144840 46 1 0 -0.482462 6.499387 3.616579 47 1 0 -2.255734 6.510061 3.627333 48 1 0 -1.374945 7.425209 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479495 3.876182 5.597425 2.845151 0.000000 6 N 5.970043 5.179574 6.199114 3.086730 1.352415 7 N 7.663364 5.329615 5.656420 4.499109 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372247 9 N 9.342498 12.663217 13.171314 9.010967 10.137953 10 C 7.248499 5.844666 6.182421 4.066040 2.084225 11 C 6.630720 4.023470 5.252790 3.812426 1.343877 12 C 4.117048 2.997210 5.824924 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875194 2.438541 3.848911 15 C 3.698405 3.805327 5.595540 2.958521 5.056298 16 C 1.734963 4.217059 7.166453 2.939982 4.275577 17 C 1.718592 6.330202 9.533032 4.989458 5.950098 18 C 2.540229 6.337079 8.792239 4.087015 5.351448 19 C 8.188028 11.552844 12.274386 7.982235 9.146124 20 C 3.985085 7.619669 9.494321 4.760995 6.050222 21 C 4.700176 8.699635 10.843898 6.077259 7.035209 22 C 6.072748 9.922704 11.642647 6.961928 7.937300 23 C 6.758697 10.191706 11.229806 6.765846 7.979727 24 C 6.291634 9.292777 9.933282 5.614438 7.126063 25 C 4.977398 7.977492 8.994097 4.480367 6.112010 26 C 5.272500 2.370360 3.620481 2.359771 3.015000 27 C 6.427275 3.618835 2.345969 2.653306 3.658090 28 C 7.589747 4.070819 1.345819 4.036195 4.670659 29 C 7.834293 3.614143 2.349607 4.947249 5.142529 30 C 6.921643 2.343918 3.605512 4.796239 4.704768 31 C 5.608276 1.357258 4.059555 3.682649 3.676429 32 H 8.034954 6.918919 6.829386 4.790689 3.126245 33 H 6.814250 3.423943 5.054587 4.302669 2.133599 34 H 4.124317 4.773495 5.744498 0.976916 3.230552 35 H 2.846437 2.277193 6.219661 3.354741 4.118792 36 H 2.454006 7.243073 10.611571 6.052369 6.878291 37 H 4.423933 8.705091 11.367141 6.577056 7.286622 38 H 6.769691 10.780657 12.688315 7.981407 8.782766 39 H 7.115332 9.735552 9.776754 5.801494 7.451431 40 H 4.919006 7.365040 7.989452 3.635238 5.619751 41 H 6.570230 4.507461 2.584973 2.259647 3.776470 42 H 8.865946 4.503254 2.590041 5.990109 6.109919 43 H 7.357136 2.554438 4.505876 5.762696 5.431488 44 H 4.185121 2.295239 6.140512 3.358886 2.074061 45 H 3.535584 3.823145 6.767163 2.724135 2.043197 46 H 4.195037 4.643160 5.469566 2.620239 5.177943 47 H 3.434909 4.389686 6.570530 3.938313 5.960683 48 H 4.593044 3.474047 4.882169 3.364394 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439509 6.426943 0.000000 9 N 9.144559 11.228553 7.628647 0.000000 10 C 1.317482 1.358406 5.731780 9.911974 0.000000 11 C 2.200812 1.319075 5.662731 11.307457 2.087384 12 C 2.438696 3.602768 3.364975 10.019720 3.476148 13 C 3.302528 4.417282 2.968439 10.002865 4.296661 14 C 4.614013 5.899772 2.476770 10.046213 5.732270 15 C 5.742559 6.936216 3.180523 10.374205 6.786784 16 C 4.724148 6.439220 1.300447 8.885829 5.993810 17 C 6.059956 8.063296 2.302774 7.749629 7.372308 18 C 5.255857 7.376205 1.381629 6.857402 6.558255 19 C 8.219275 10.361600 6.488546 1.157307 9.072201 20 C 5.629160 7.863285 2.467350 5.383864 6.848504 21 C 6.532322 8.778755 3.729627 4.825812 7.706466 22 C 7.247130 9.492272 4.874526 3.504984 8.312786 23 C 7.167515 9.375390 5.086739 2.591423 8.141119 24 C 6.351873 8.521033 4.254072 3.506078 7.329332 25 C 5.530231 7.726154 2.875809 4.827494 6.642071 26 C 4.028878 4.377165 4.428328 11.341601 4.662740 27 C 4.402951 4.488233 5.190650 11.520687 4.788666 28 C 5.485117 5.063764 6.536613 12.836564 5.635133 29 C 6.175021 5.519182 7.206667 13.918819 6.306750 30 C 5.915139 5.425253 6.682980 13.780663 6.211374 31 C 4.909169 4.872594 5.357296 12.556625 5.437311 32 H 2.098147 2.150840 6.352827 9.612566 1.081002 33 H 3.229708 2.145554 6.158308 12.254497 3.146472 34 H 3.240298 5.024790 1.926593 8.153871 4.379522 35 H 5.091815 6.134264 3.316793 10.937735 6.148445 36 H 6.934120 8.957808 3.345121 7.701202 8.231013 37 H 6.902296 9.100739 4.065608 5.629547 8.100316 38 H 8.074647 10.298552 5.830892 3.486540 9.107553 39 H 6.608498 8.667031 4.894242 3.488626 7.466250 40 H 5.125015 7.217506 2.531488 5.640639 6.215313 41 H 4.196909 4.556782 4.942402 10.723177 4.594480 42 H 7.120790 6.243615 8.279354 14.921381 7.130490 43 H 6.708257 6.092753 7.438249 14.686555 6.977183 44 H 3.264806 3.956932 4.075649 10.947806 4.120872 45 H 2.523659 4.182058 2.755787 9.192147 3.748615 46 H 5.638688 6.963346 3.005649 9.656856 6.667045 47 H 6.640038 7.924745 3.473640 10.551811 7.746010 48 H 6.091831 6.952070 4.187235 11.338756 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388757 1.551769 0.000000 14 C 4.799178 2.544831 1.563289 0.000000 15 C 5.896312 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976647 2.526550 1.506890 2.481697 17 C 7.237816 4.808617 4.825702 3.916773 4.665467 18 C 6.683509 4.390949 4.276057 3.673052 4.351095 19 C 10.353802 8.949659 8.925088 8.920531 9.277433 20 C 7.387549 5.362556 5.286355 4.937423 5.489184 21 C 8.365393 6.396210 6.523607 6.143407 6.775212 22 C 9.237265 7.470452 7.587998 7.340625 7.892487 23 C 9.237470 7.659386 7.622367 7.539137 7.942395 24 C 8.361405 6.822393 6.598005 6.600060 6.885367 25 C 7.393886 5.630914 5.346544 5.240356 5.574666 26 C 3.312236 2.515427 1.525467 2.537262 2.998429 27 C 3.733266 3.583268 2.536151 3.621079 3.663093 28 C 4.392404 4.718427 3.805988 4.763874 4.652947 29 C 4.696465 5.075806 4.348174 5.118549 5.093230 30 C 4.363303 4.385910 3.844229 4.417130 4.635801 31 C 3.673409 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635892 7.636991 33 H 1.080384 2.861606 3.594203 4.875568 5.920581 34 H 4.389724 2.661078 1.930696 2.485964 3.081549 35 H 4.913535 2.739265 2.163948 1.091797 2.153539 36 H 8.161021 5.769729 5.885197 4.952578 5.662051 37 H 8.606987 6.548215 6.812034 6.305743 7.047743 38 H 10.069884 8.328728 8.547219 8.269709 8.869801 39 H 8.610315 7.278883 6.939972 7.076442 7.228386 40 H 6.852148 5.148932 4.634691 4.618807 4.803936 41 H 4.024900 3.829147 2.732845 3.865115 3.816761 42 H 5.526595 6.122711 5.430972 6.168527 6.056249 43 H 5.006307 5.062278 4.689683 5.088592 5.346711 44 H 2.723269 1.089737 2.184721 2.814953 4.226701 45 H 3.298485 1.089316 2.176825 2.736659 4.182306 46 H 6.074409 4.221436 2.782929 2.168995 1.091234 47 H 6.848081 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542010 4.933575 3.763131 2.452426 2.418817 25 C 4.160550 3.753889 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292236 6.769295 27 C 4.877805 7.244397 6.563976 10.535786 7.381047 28 C 6.127381 8.531597 7.912612 11.871848 8.758437 29 C 6.575979 8.989105 8.555117 12.914867 9.551435 30 C 5.869775 8.217956 7.963215 12.726332 9.094279 31 C 4.530912 6.860408 6.611951 11.482050 7.765373 32 H 6.779013 7.973413 7.071322 8.866981 7.150507 33 H 5.740633 7.649344 7.230129 11.270908 8.083610 34 H 2.445985 4.195743 3.181160 7.097614 3.785459 35 H 2.120252 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597067 2.932592 37 H 4.820591 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066604 4.644428 2.672500 3.401540 39 H 6.184050 5.870719 4.631897 2.673262 3.401413 40 H 3.783508 4.021957 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293476 9.781186 6.924264 42 H 7.639223 10.054424 9.630717 13.933063 10.621332 43 H 6.510204 8.773477 8.659129 13.614189 9.865132 44 H 3.389474 5.162127 5.012129 9.861820 6.124745 45 H 2.567878 3.954239 3.546387 8.108525 4.479406 46 H 2.769443 4.792785 4.198928 8.597048 5.102470 47 H 2.685323 4.465125 4.391720 9.445825 5.586989 48 H 3.436884 5.699000 5.407387 10.257694 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029012 7.928265 6.721067 27 C 8.705560 9.613116 9.370694 8.156619 7.073587 28 C 10.085677 10.994656 10.729911 9.494981 8.434875 29 C 10.841093 11.849034 11.710619 10.531135 9.390516 30 C 10.317585 11.424337 11.447892 10.363322 9.135152 31 C 8.963805 10.093229 10.176066 9.142619 7.883903 32 H 7.917768 8.355864 8.079561 7.322125 6.826745 33 H 9.088047 10.045304 10.103839 9.211440 8.163322 34 H 5.109465 5.999505 5.842553 4.729564 3.542735 35 H 6.797260 8.065742 8.394294 7.543091 6.170715 36 H 2.929108 4.246170 5.260310 5.270963 4.275005 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267699 9.061013 8.686966 7.420015 6.437874 42 H 11.917877 12.915117 12.748391 11.548519 10.429302 43 H 11.041047 12.199888 12.307100 11.269282 10.008636 44 H 7.079168 8.231564 8.542494 7.773687 6.544832 45 H 5.410668 6.504534 6.799893 6.087521 4.905396 46 H 6.455622 7.444945 7.325046 6.171689 4.940290 47 H 6.781536 7.939875 8.095300 7.133408 5.819737 48 H 7.837386 8.942268 8.944805 7.837667 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621133 6.441405 7.202604 7.212393 33 H 3.159441 3.675155 4.079850 4.074801 3.605338 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093226 36 H 7.308959 8.319969 9.601898 10.029278 9.214231 37 H 8.332940 9.145098 10.510863 11.152279 10.504648 38 H 10.048683 10.634200 12.017453 12.841768 12.370600 39 H 8.152588 8.197116 9.483139 10.611959 10.585453 40 H 5.907104 6.143081 7.482426 8.487850 8.324928 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971736 4.037023 45 H 3.460847 4.488792 5.708101 6.128455 5.422336 46 H 3.319680 3.649373 4.728949 5.435015 5.218843 47 H 4.008404 4.724710 5.634924 5.958562 5.406877 48 H 2.672289 3.194735 3.928176 4.238166 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010028 4.969392 0.000000 35 H 2.826929 7.126645 4.785350 3.487393 0.000000 36 H 7.859421 8.783195 8.577342 5.236167 5.210872 37 H 9.129107 8.378810 9.263270 5.637372 6.806624 38 H 11.024138 9.108306 10.881035 7.021762 8.932122 39 H 9.440382 7.369247 9.486284 5.014737 8.081934 40 H 7.132111 6.466914 7.583411 2.759728 5.632362 41 H 3.363346 5.283843 4.234979 3.181685 4.520640 42 H 3.383818 7.982207 4.839181 6.933179 6.051493 43 H 2.132396 7.998769 4.107301 6.554534 4.561647 44 H 2.797583 5.158134 2.682899 3.643479 2.564170 45 H 4.097906 4.599054 3.786455 2.557940 3.027848 46 H 4.243013 7.410259 6.252593 2.657546 3.060027 47 H 4.430188 8.593122 6.840829 3.887165 2.515054 48 H 3.071197 7.888894 5.748355 3.758129 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818529 10.104434 7.357851 5.461415 42 H 11.090579 12.234560 13.913020 11.588410 9.506420 43 H 9.720781 11.144216 13.114240 11.544325 9.240886 44 H 6.057805 7.089693 9.035816 8.288320 6.108103 45 H 4.862726 5.513391 7.320682 6.657493 4.598208 46 H 5.800483 6.886157 8.469130 6.398754 4.061208 47 H 5.352218 6.962532 8.868291 7.552934 5.162319 48 H 6.692205 8.111071 9.929689 8.105319 5.719427 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970753 4.510913 0.000000 45 H 4.571640 7.186170 6.067955 1.770419 0.000000 46 H 3.490864 6.388989 6.052366 4.763450 4.409808 47 H 4.893712 6.871959 5.985333 4.911930 4.828103 48 H 3.557460 5.133459 4.547528 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713213909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000011 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000031 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2216 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 0.000000552 0.000000150 2 9 0.000000347 0.000000939 0.000000531 3 9 -0.000000135 0.000000502 0.000000030 4 8 0.000000028 0.000000079 -0.000000098 5 7 0.000000563 0.000000127 0.000000384 6 7 0.000000570 -0.000000576 0.000000551 7 7 0.000000666 -0.000000401 0.000000560 8 7 -0.000000211 0.000000100 -0.000000136 9 7 -0.000000433 -0.000001817 -0.000000857 10 6 0.000000666 -0.000000514 0.000000281 11 6 0.000000712 -0.000000028 0.000000403 12 6 0.000000336 0.000000112 0.000000306 13 6 -0.000000075 0.000000204 0.000000192 14 6 -0.000000083 0.000000556 0.000000034 15 6 -0.000000387 0.000000709 -0.000000130 16 6 0.000000176 0.000000173 0.000000203 17 6 -0.000000178 -0.000000118 -0.000000137 18 6 -0.000000131 0.000000010 -0.000000351 19 6 -0.000000605 -0.000001454 -0.000000974 20 6 -0.000000263 -0.000000551 -0.000000308 21 6 -0.000000122 -0.000000569 -0.000000265 22 6 -0.000000244 -0.000001095 -0.000000515 23 6 -0.000000267 -0.000001216 -0.000000602 24 6 -0.000000381 -0.000000973 -0.000000553 25 6 -0.000000399 -0.000000806 -0.000000560 26 6 0.000000043 0.000000485 0.000000224 27 6 0.000000069 0.000000406 0.000000026 28 6 -0.000000088 0.000000690 0.000000105 29 6 0.000000109 0.000000889 0.000000381 30 6 0.000000238 0.000001020 0.000000475 31 6 0.000000069 0.000000916 0.000000293 32 1 0.000000701 -0.000000897 0.000000351 33 1 0.000000750 0.000000227 0.000000739 34 1 -0.000000218 -0.000000128 -0.000000127 35 1 0.000000017 0.000000739 0.000000215 36 1 -0.000000137 0.000000022 -0.000000075 37 1 -0.000000058 -0.000000599 -0.000000232 38 1 -0.000000201 -0.000001171 -0.000000488 39 1 -0.000000553 -0.000001084 -0.000000775 40 1 -0.000000407 -0.000000480 -0.000000482 41 1 -0.000000150 0.000000171 -0.000000067 42 1 0.000000098 0.000001068 0.000000399 43 1 0.000000329 0.000001240 0.000000630 44 1 0.000000489 0.000000408 0.000000541 45 1 0.000000350 -0.000000070 0.000000301 46 1 -0.000000494 0.000000478 -0.000000299 47 1 -0.000000499 0.000000853 -0.000000171 48 1 -0.000000410 0.000000873 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000056 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -4.37D-11 DEPred=-1.58D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.72630099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-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 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000015 0.000004 NO Predicted change in Energy=-8.553592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926579 6.672192 2 9 0 -1.993573 10.817251 2.821836 3 9 0 2.363532 9.382178 -0.058468 4 8 0 1.085028 8.419786 4.465494 5 7 0 1.126398 11.195081 5.090715 6 7 0 2.138383 10.916524 5.943546 7 7 0 2.709320 12.614128 4.570784 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767690 4.254649 11.992282 10 6 0 3.059568 11.790688 5.592810 11 6 0 1.488262 12.206431 4.283107 12 6 0 -0.102284 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366106 7.115848 3.443470 16 6 0 -1.476986 7.878972 5.802319 17 6 0 -2.193312 7.229880 8.033595 18 6 0 -0.873916 7.013861 7.765437 19 6 0 2.984736 4.723077 11.280299 20 6 0 0.121512 6.431385 8.682720 21 6 0 -0.114411 6.372615 10.060452 22 6 0 0.817943 5.811155 10.914696 23 6 0 2.013824 5.303029 10.398441 24 6 0 2.264760 5.363729 9.025174 25 6 0 1.323244 5.924361 8.178957 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297962 1.963409 28 6 0 1.279849 9.738287 0.655708 29 6 0 0.315429 10.527909 0.056548 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896779 10.445721 2.113912 32 1 0 4.015575 11.841445 6.094847 33 1 0 0.838744 12.610028 3.519912 34 1 0 0.919197 7.979468 5.321639 35 1 0 -2.207798 8.972053 4.139022 36 1 0 -2.743530 7.004400 8.934281 37 1 0 -1.027641 6.783515 10.475233 38 1 0 0.628485 5.771628 11.980928 39 1 0 3.192435 4.969918 8.626574 40 1 0 1.512516 5.966301 7.113629 41 1 0 1.953113 8.681985 2.395788 42 1 0 0.435090 10.851232 -0.970227 43 1 0 -1.586103 11.502925 0.395116 44 1 0 -0.929096 11.081862 4.838020 45 1 0 -0.242565 10.104480 6.144842 46 1 0 -0.482469 6.499393 3.616564 47 1 0 -2.255741 6.510066 3.627329 48 1 0 -1.374961 7.425220 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479515 3.876182 5.597429 2.845149 0.000000 6 N 5.970061 5.179574 6.199120 3.086729 1.352415 7 N 7.663385 5.329614 5.656416 4.499101 2.188530 8 N 2.551467 5.245291 7.418376 2.767775 4.372237 9 N 9.342498 12.663213 13.171325 9.010970 10.137930 10 C 7.248519 5.844665 6.182422 4.066034 2.084225 11 C 6.630741 4.023469 5.252788 3.812419 1.343877 12 C 4.117068 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870169 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875193 2.438540 3.848910 15 C 3.698392 3.805328 5.595536 2.958521 5.056297 16 C 1.734964 4.217063 7.166452 2.939983 4.275578 17 C 1.718592 6.330210 9.533032 4.989463 5.950112 18 C 2.540229 6.337081 8.792240 4.087018 5.351448 19 C 8.188027 11.552840 12.274395 7.982238 9.146103 20 C 3.985085 7.619669 9.494325 4.760998 6.050214 21 C 4.700176 8.699632 10.843903 6.077263 7.035202 22 C 6.072747 9.922700 11.642653 6.961932 7.937288 23 C 6.758696 10.191703 11.229814 6.765849 7.979709 24 C 6.291634 9.292776 9.933289 5.614440 7.126043 25 C 4.977399 7.977492 8.994102 4.480369 6.111994 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670662 29 C 7.834295 3.614143 2.349607 4.947249 5.142532 30 C 6.921648 2.343918 3.605512 4.796239 4.704770 31 C 5.608284 1.357258 4.059555 3.682649 3.676430 32 H 8.034972 6.918918 6.829387 4.790683 3.126245 33 H 6.814271 3.423942 5.054582 4.302663 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277197 6.219661 3.354741 4.118791 36 H 2.454006 7.243083 10.611571 6.052374 6.878310 37 H 4.423931 8.705086 11.367144 6.577060 7.286620 38 H 6.769689 10.780652 12.688322 7.981411 8.782755 39 H 7.115333 9.735551 9.776762 5.801495 7.451406 40 H 4.919008 7.365043 7.989457 3.635238 5.619733 41 H 6.570231 4.507461 2.584973 2.259647 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357143 2.554438 4.505876 5.762696 5.431490 44 H 4.185143 2.295240 6.140515 3.358887 2.074062 45 H 3.535606 3.823145 6.767165 2.724134 2.043197 46 H 4.195027 4.643158 5.469555 2.620237 5.177940 47 H 3.434886 4.389691 6.570526 3.938311 5.960682 48 H 4.593030 3.474046 4.882169 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426931 0.000000 9 N 9.144530 11.228520 7.628648 0.000000 10 C 1.317482 1.358406 5.731767 9.911940 0.000000 11 C 2.200813 1.319075 5.662721 11.307431 2.087384 12 C 2.438696 3.602767 3.364968 10.019705 3.476148 13 C 3.302528 4.417278 2.968437 10.002864 4.296658 14 C 4.614011 5.899769 2.476772 10.046217 5.732267 15 C 5.742557 6.936211 3.180531 10.374223 6.786780 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059970 8.063311 2.302774 7.749628 7.372323 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219248 10.361571 6.488547 1.157307 9.072170 20 C 5.629149 7.863274 2.467351 5.383864 6.848492 21 C 6.532313 8.778747 3.729626 4.825811 7.706458 22 C 7.247116 9.492258 4.874526 3.504984 8.312771 23 C 7.167492 9.375366 5.086740 2.591423 8.141093 24 C 6.351845 8.521004 4.254074 3.506078 7.329300 25 C 5.530209 7.726132 2.875812 4.827494 6.642046 26 C 4.028880 4.377161 4.428328 11.341603 4.662738 27 C 4.402955 4.488228 5.190650 11.520693 4.788665 28 C 5.485121 5.063760 6.536613 12.836571 5.635134 29 C 6.175025 5.519180 7.206667 13.918823 6.306752 30 C 5.915142 5.425252 6.682980 13.780663 6.211375 31 C 4.909171 4.872592 5.357297 12.556624 5.437311 32 H 2.098146 2.150840 6.352812 9.612526 1.081002 33 H 3.229709 2.145554 6.158300 12.254474 3.146472 34 H 3.240291 5.024779 1.926592 8.153874 4.379512 35 H 5.091814 6.134262 3.316792 10.937735 6.148443 36 H 6.934139 8.957831 3.345121 7.701199 8.231035 37 H 6.902294 9.100739 4.065606 5.629546 8.100316 38 H 8.074635 10.298540 5.830891 3.486539 9.107541 39 H 6.608463 8.666994 4.894244 3.488627 7.466209 40 H 5.124989 7.217479 2.531493 5.640639 6.215283 41 H 4.196913 4.556776 4.942402 10.723185 4.594479 42 H 7.120795 6.243614 8.279355 14.921386 7.130492 43 H 6.708259 6.092753 7.438250 14.686554 6.977184 44 H 3.264806 3.956934 4.075643 10.947790 4.120872 45 H 2.523658 4.182059 2.755776 9.192128 3.748616 46 H 5.638684 6.963335 3.005663 9.656882 6.667037 47 H 6.640035 7.924740 3.473646 10.551827 7.746005 48 H 6.091834 6.952067 4.187244 11.338778 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799175 2.544830 1.563288 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237832 4.808630 4.825707 3.916773 4.665460 18 C 6.683509 4.390950 4.276058 3.673053 4.351098 19 C 10.353778 8.949646 8.925087 8.920534 9.277449 20 C 7.387540 5.362551 5.286355 4.937425 5.489193 21 C 8.365386 6.396205 6.523607 6.143407 6.775219 22 C 9.237253 7.470444 7.587998 7.340626 7.892497 23 C 9.237451 7.659374 7.622367 7.539140 7.942410 24 C 8.361382 6.822381 6.598004 6.600065 6.885385 25 C 7.393868 5.630904 5.346544 5.240361 5.574682 26 C 3.312233 2.515428 1.525467 2.537262 2.998427 27 C 3.733262 3.583270 2.536151 3.621078 3.663090 28 C 4.392402 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118549 5.093227 30 C 4.363302 4.385911 3.844229 4.417131 4.635800 31 C 3.673407 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222109 6.635888 7.636986 33 H 1.080384 2.861606 3.594200 4.875566 5.920576 34 H 4.389716 2.661075 1.930695 2.485964 3.081553 35 H 4.913534 2.739264 2.163947 1.091797 2.153540 36 H 8.161042 5.769746 5.885204 4.952577 5.662042 37 H 8.606986 6.548212 6.812033 6.305741 7.047744 38 H 10.069874 8.328721 8.547219 8.269708 8.869809 39 H 8.610287 7.278868 6.939971 7.076449 7.228408 40 H 6.852128 5.148923 4.634691 4.618814 4.803956 41 H 4.024896 3.829149 2.732846 3.865113 3.816757 42 H 5.526594 6.122712 5.430973 6.168527 6.056246 43 H 5.006308 5.062279 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814955 4.226702 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074400 4.221434 2.782926 2.168994 1.091234 47 H 6.848078 4.711419 3.512070 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563978 10.535791 7.381050 28 C 6.127381 8.531599 7.912614 11.871854 8.758440 29 C 6.575979 8.989108 8.555119 12.914870 9.551438 30 C 5.869777 8.217960 7.963217 12.726333 9.094280 31 C 4.530915 6.860414 6.611953 11.482049 7.765375 32 H 6.779011 7.973428 7.071319 8.866945 7.150493 33 H 5.740634 7.649359 7.230130 11.270887 8.083603 34 H 2.445985 4.195747 3.181163 7.097617 3.785462 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781193 6.924267 42 H 7.639224 10.054427 9.630718 13.933067 10.621335 43 H 6.510207 8.773482 8.659131 13.614188 9.865133 44 H 3.389478 5.162142 5.012130 9.861805 6.124739 45 H 2.567879 3.954255 3.546387 8.108508 4.479398 46 H 2.769445 4.792782 4.198936 8.597072 5.102486 47 H 2.685320 4.465110 4.391718 9.445839 5.586994 48 H 3.436884 5.698993 5.407390 10.257713 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073295 9.029014 7.928267 6.721069 27 C 8.705563 9.613121 9.370699 8.156624 7.073591 28 C 10.085680 10.994660 10.729916 9.494987 8.434880 29 C 10.841095 11.849036 11.710623 10.531139 9.390521 30 C 10.317585 11.424336 11.447893 10.363325 9.135155 31 C 8.963804 10.093228 10.176066 9.142620 7.883905 32 H 7.917759 8.355847 8.079531 7.322087 6.826716 33 H 9.088041 10.045294 10.103822 9.211421 8.163307 34 H 5.109469 5.999509 5.842556 4.729566 3.542737 35 H 6.797256 8.065738 8.394293 7.543093 6.170718 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061019 8.686973 7.420020 6.437878 42 H 11.917879 12.915120 12.748395 11.548524 10.429307 43 H 11.041046 12.199887 12.307100 11.269285 10.008639 44 H 7.079161 8.231554 8.542481 7.773675 6.544824 45 H 5.410661 6.504523 6.799878 6.087505 4.905383 46 H 6.455636 7.444963 7.325069 6.171715 4.940313 47 H 6.781538 7.939881 8.095313 7.133425 5.819750 48 H 7.837393 8.942279 8.944823 7.837688 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621132 6.441405 7.202605 7.212394 33 H 3.159437 3.675150 4.079845 4.074797 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093228 36 H 7.308964 8.319972 9.601901 10.029282 9.214237 37 H 8.332940 9.145100 10.510864 11.152279 10.504646 38 H 10.048684 10.634204 12.017457 12.841770 12.370599 39 H 8.152590 8.197121 9.483145 10.611964 10.585456 40 H 5.907107 6.143084 7.482430 8.487855 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971738 4.037025 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435006 5.218837 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194736 3.928175 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010017 4.969384 0.000000 35 H 2.826931 7.126642 4.785350 3.487392 0.000000 36 H 7.859428 8.783216 8.577362 5.236172 5.210871 37 H 9.129105 8.378810 9.263268 5.637376 6.806618 38 H 11.024136 9.108293 10.881025 7.021766 8.932117 39 H 9.440384 7.369198 9.486260 5.014738 8.081938 40 H 7.132115 6.466879 7.583395 2.759727 5.632368 41 H 3.363346 5.283842 4.234973 3.181685 4.520639 42 H 3.383818 7.982209 4.839178 6.933179 6.051495 43 H 2.132395 7.998771 4.107301 6.554534 4.561650 44 H 2.797585 5.158135 2.682901 3.643477 2.564170 45 H 4.097906 4.599054 3.786457 2.557935 3.027845 46 H 4.243008 7.410250 6.252584 2.657550 3.060027 47 H 4.430191 8.593116 6.840827 3.887166 2.515056 48 H 3.071197 7.888893 5.748352 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818533 10.104441 7.357857 5.461418 42 H 11.090582 12.234560 13.913022 11.588416 9.506425 43 H 9.720788 11.144213 13.114237 11.544328 9.240891 44 H 6.057823 7.089688 9.035806 8.288306 6.108095 45 H 4.862746 5.513388 7.320672 6.657473 4.598194 46 H 5.800478 6.886166 8.469147 6.398783 4.061234 47 H 5.352199 6.962528 8.868295 7.552955 5.162338 48 H 6.692196 8.111072 9.929698 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388980 6.052360 4.763449 4.409807 47 H 4.893708 6.871959 5.985337 4.911932 4.828101 48 H 3.557461 5.133457 4.547526 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713075246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000019 -0.000007 0.000005 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000000538 0.000000075 2 9 0.000000316 0.000000878 0.000000508 3 9 -0.000000166 0.000000563 0.000000038 4 8 -0.000000114 0.000000012 0.000000004 5 7 0.000000436 -0.000000188 0.000000460 6 7 0.000000537 -0.000000312 0.000000162 7 7 0.000000758 -0.000000224 0.000000607 8 7 -0.000000195 -0.000000103 -0.000000159 9 7 -0.000000604 -0.000001787 -0.000001062 10 6 0.000000693 -0.000000692 0.000000490 11 6 0.000000790 -0.000000102 0.000000575 12 6 0.000000383 0.000000074 0.000000320 13 6 0.000000131 0.000000455 0.000000073 14 6 -0.000000119 0.000000493 0.000000149 15 6 -0.000000346 0.000000682 -0.000000136 16 6 -0.000000382 0.000000358 -0.000000216 17 6 -0.000000121 0.000000169 -0.000000033 18 6 -0.000000155 -0.000000231 -0.000000078 19 6 -0.000000115 -0.000001673 -0.000000468 20 6 -0.000000210 -0.000000505 -0.000000319 21 6 -0.000000168 -0.000000659 -0.000000425 22 6 -0.000000325 -0.000000946 -0.000000474 23 6 -0.000000492 -0.000001136 -0.000000724 24 6 -0.000000478 -0.000001003 -0.000000821 25 6 -0.000000412 -0.000000658 -0.000000472 26 6 0.000000041 0.000000515 0.000000193 27 6 -0.000000091 0.000000451 0.000000113 28 6 0.000000045 0.000000541 0.000000216 29 6 0.000000071 0.000000962 0.000000282 30 6 0.000000194 0.000001014 0.000000442 31 6 0.000000228 0.000000771 0.000000541 32 1 0.000000714 -0.000000803 0.000000354 33 1 0.000000684 0.000000231 0.000000628 34 1 -0.000000036 -0.000000124 -0.000000135 35 1 -0.000000030 0.000000711 0.000000203 36 1 -0.000000061 0.000000052 -0.000000079 37 1 -0.000000056 -0.000000560 -0.000000207 38 1 -0.000000165 -0.000001188 -0.000000457 39 1 -0.000000510 -0.000001155 -0.000000761 40 1 -0.000000428 -0.000000521 -0.000000517 41 1 -0.000000142 0.000000217 -0.000000067 42 1 0.000000097 0.000001075 0.000000382 43 1 0.000000290 0.000001253 0.000000601 44 1 0.000000480 0.000000364 0.000000477 45 1 0.000000368 0.000000034 0.000000310 46 1 -0.000000550 0.000000482 -0.000000307 47 1 -0.000000532 0.000000817 -0.000000209 48 1 -0.000000395 0.000000855 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000079 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.27D-11 DEPred=-8.55D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.24339864D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.425288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977349 7.926649 6.672218 2 9 0 -1.993583 10.817223 2.821816 3 9 0 2.363554 9.382183 -0.058455 4 8 0 1.085038 8.419809 4.465509 5 7 0 1.126376 11.195108 5.090710 6 7 0 2.138355 10.916571 5.943554 7 7 0 2.709286 12.614170 4.570783 8 7 0 -0.491438 7.381724 6.489788 9 7 0 3.767671 4.254559 11.992249 10 6 0 3.059533 11.790743 5.592821 11 6 0 1.488236 12.206455 4.283096 12 6 0 -0.102299 10.427920 5.114141 13 6 0 -0.055351 9.191515 4.177614 14 6 0 -1.350352 8.337797 4.372579 15 6 0 -1.366074 7.115832 3.443487 16 6 0 -1.476978 7.878985 5.802326 17 6 0 -2.193293 7.229945 8.033620 18 6 0 -0.873907 7.013883 7.765447 19 6 0 2.984722 4.723007 11.280275 20 6 0 0.121516 6.431386 8.682722 21 6 0 -0.114390 6.372636 10.060458 22 6 0 0.817958 5.811153 10.914693 23 6 0 2.013816 5.302984 10.398426 24 6 0 2.264735 5.363664 9.025154 25 6 0 1.323224 5.924318 8.178946 26 6 0 0.067500 9.650290 2.727965 27 6 0 1.176745 9.297967 1.963416 28 6 0 1.279863 9.738284 0.655713 29 6 0 0.315435 10.527888 0.056541 30 6 0 -0.796428 10.886740 0.807880 31 6 0 -0.896781 10.445702 2.113900 32 1 0 4.015534 11.841517 6.094868 33 1 0 0.838722 12.610037 3.519891 34 1 0 0.919202 7.979483 5.321649 35 1 0 -2.207794 8.972035 4.139009 36 1 0 -2.743505 7.004491 8.934316 37 1 0 -1.027601 6.783568 10.475248 38 1 0 0.628514 5.771640 11.980928 39 1 0 3.192392 4.969820 8.626545 40 1 0 1.512482 5.966245 7.113615 41 1 0 1.953131 8.682004 2.395804 42 1 0 0.435098 10.851205 -0.970235 43 1 0 -1.586111 11.502883 0.395092 44 1 0 -0.929116 11.081867 4.837999 45 1 0 -0.242585 10.104504 6.144835 46 1 0 -0.482435 6.499386 3.616599 47 1 0 -2.255707 6.510045 3.627343 48 1 0 -1.374918 7.425191 2.397062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914144 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649275 4.234056 4.798647 0.000000 5 N 5.479466 3.876187 5.597429 2.845148 0.000000 6 N 5.970010 5.179579 6.199127 3.086732 1.352415 7 N 7.663334 5.329623 5.656423 4.499103 2.188530 8 N 2.551466 5.245295 7.418376 2.767779 4.372258 9 N 9.342498 12.663233 13.171315 9.010974 10.137993 10 C 7.248467 5.844673 6.182432 4.066037 2.084225 11 C 6.630693 4.023477 5.252786 3.812418 1.343877 12 C 4.117022 2.997210 5.824925 2.421363 1.448713 13 C 4.044874 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994357 5.875194 2.438541 3.848911 15 C 3.698423 3.805331 5.595540 2.958519 5.056297 16 C 1.734963 4.217057 7.166453 2.939982 4.275572 17 C 1.718592 6.330194 9.533030 4.989454 5.950079 18 C 2.540229 6.337079 8.792238 4.087015 5.351448 19 C 8.188028 11.552858 12.274387 7.982242 9.146161 20 C 3.985085 7.619675 9.494321 4.760997 6.050235 21 C 4.700177 8.699636 10.843892 6.077253 7.035207 22 C 6.072749 9.922710 11.642642 6.961925 7.937309 23 C 6.758696 10.191718 11.229807 6.765851 7.979758 24 C 6.291633 9.292792 9.933288 5.614452 7.126110 25 C 4.977397 7.977504 8.994103 4.480382 6.112051 26 C 5.272492 2.370360 3.620481 2.359772 3.015003 27 C 6.427272 3.618835 2.345969 2.653307 3.658093 28 C 7.589744 4.070819 1.345819 4.036196 4.670663 29 C 7.834287 3.614143 2.349607 4.947250 5.142535 30 C 6.921634 2.343918 3.605512 4.796239 4.704774 31 C 5.608266 1.357258 4.059555 3.682649 3.676434 32 H 8.034919 6.918926 6.829403 4.790689 3.126245 33 H 6.814227 3.423952 5.054573 4.302659 2.133598 34 H 4.124311 4.773496 5.744497 0.976916 3.230557 35 H 2.846435 2.277192 6.219658 3.354742 4.118795 36 H 2.454007 7.243064 10.611570 6.052364 6.878267 37 H 4.423934 8.705086 11.367130 6.577043 7.286601 38 H 6.769691 10.780661 12.688307 7.981400 8.782766 39 H 7.115331 9.735571 9.776766 5.801516 7.451494 40 H 4.919004 7.365055 7.989465 3.635266 5.619807 41 H 6.570229 4.507461 2.584973 2.259648 3.776471 42 H 8.865941 4.503254 2.590041 5.990110 6.109925 43 H 7.357126 2.554438 4.505876 5.762696 5.431495 44 H 4.185095 2.295239 6.140510 3.358886 2.074062 45 H 3.535551 3.823143 6.767165 2.724136 2.043196 46 H 4.195054 4.643164 5.469570 2.620237 5.177941 47 H 3.434938 4.389689 6.570529 3.938311 5.960683 48 H 4.593061 3.474053 4.882167 3.364390 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439519 6.426951 0.000000 9 N 9.144605 11.228599 7.628646 0.000000 10 C 1.317482 1.358406 5.731788 9.912024 0.000000 11 C 2.200812 1.319075 5.662740 11.307498 2.087384 12 C 2.438696 3.602768 3.364988 10.019752 3.476148 13 C 3.302531 4.417280 2.968445 10.002877 4.296661 14 C 4.614013 5.899772 2.476768 10.046211 5.732269 15 C 5.742558 6.936215 3.180508 10.374177 6.786783 16 C 4.724141 6.439214 1.300447 8.885829 5.993803 17 C 6.059931 8.063275 2.302774 7.749629 7.372284 18 C 5.255853 7.376202 1.381628 6.857402 6.558250 19 C 8.219317 10.361641 6.488546 1.157307 9.072245 20 C 5.629172 7.863295 2.467350 5.383864 6.848514 21 C 6.532313 8.778749 3.729626 4.825812 7.706456 22 C 7.247135 9.492278 4.874525 3.504985 8.312790 23 C 7.167549 9.375423 5.086739 2.591423 8.141154 24 C 6.351929 8.521084 4.254072 3.506078 7.329390 25 C 5.530281 7.726197 2.875810 4.827494 6.642119 26 C 4.028886 4.377167 4.428331 11.341611 4.662746 27 C 4.402961 4.488234 5.190651 11.520692 4.788674 28 C 5.485129 5.063768 6.536613 12.836568 5.635144 29 C 6.175033 5.519191 7.206668 13.918826 6.306764 30 C 5.915149 5.425264 6.682981 13.780673 6.211386 31 C 4.909176 4.872601 5.357299 12.556637 5.437320 32 H 2.098147 2.150840 6.352834 9.612621 1.081002 33 H 3.229708 2.145554 6.158317 12.254535 3.146472 34 H 3.240307 5.024791 1.926595 8.153879 4.379527 35 H 5.091818 6.134268 3.316795 10.937739 6.148448 36 H 6.934089 8.957782 3.345121 7.701201 8.230982 37 H 6.902264 9.100711 4.065607 5.629548 8.100282 38 H 8.074641 10.298547 5.830891 3.486541 9.107545 39 H 6.608576 8.667103 4.894242 3.488626 7.466332 40 H 5.125085 7.217565 2.531489 5.640640 6.215381 41 H 4.196919 4.556779 4.942403 10.723179 4.594485 42 H 7.120803 6.243626 8.279354 14.921387 7.130505 43 H 6.708266 6.092765 7.438251 14.686567 6.977196 44 H 3.264805 3.956934 4.075663 10.947842 4.120872 45 H 2.523657 4.182057 2.755803 9.192185 3.748614 46 H 5.638686 6.963342 3.005630 9.656819 6.667042 47 H 6.640036 7.924744 3.473623 10.551775 7.746008 48 H 6.091833 6.952071 4.187223 11.338728 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551768 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896310 3.918946 2.562303 1.535140 0.000000 16 C 5.461460 2.976644 2.526549 1.506890 2.481697 17 C 7.237800 4.808603 4.825696 3.916773 4.665472 18 C 6.683509 4.390951 4.276057 3.673051 4.351087 19 C 10.353839 8.949690 8.925099 8.920528 9.277407 20 C 7.387561 5.362570 5.286359 4.937421 5.489169 21 C 8.365391 6.396212 6.523605 6.143405 6.775202 22 C 9.237274 7.470463 7.588000 7.340623 7.892471 23 C 9.237500 7.659412 7.622377 7.539134 7.942371 24 C 8.361450 6.822431 6.598021 6.600058 6.885337 25 C 7.393924 5.630948 5.346559 5.240354 5.574639 26 C 3.312235 2.515427 1.525467 2.537262 2.998430 27 C 3.733261 3.583268 2.536151 3.621079 3.663093 28 C 4.392402 4.718427 3.805988 4.763874 4.652948 29 C 4.696468 5.075806 4.348174 5.118548 5.093231 30 C 4.363309 4.385911 3.844229 4.417129 4.635803 31 C 3.673413 3.103701 2.557324 3.122598 3.616085 32 H 3.130963 4.462805 5.222114 6.635891 7.636990 33 H 1.080384 2.861606 3.594198 4.875568 5.920579 34 H 4.389725 2.661084 1.930697 2.485960 3.081537 35 H 4.913539 2.739268 2.163948 1.091797 2.153539 36 H 8.161000 5.769712 5.885190 4.952578 5.662059 37 H 8.606967 6.548203 6.812025 6.305741 7.047739 38 H 10.069885 8.328734 8.547218 8.269707 8.869788 39 H 8.610376 7.278930 6.939994 7.076440 7.228351 40 H 6.852200 5.148977 4.634713 4.618804 4.803902 41 H 4.024891 3.829148 2.732846 3.865115 3.816760 42 H 5.526599 6.122712 5.430972 6.168526 6.056251 43 H 5.006316 5.062279 4.689683 5.088591 5.346713 44 H 2.723271 1.089737 2.184721 2.814956 4.226704 45 H 3.298486 1.089316 2.176825 2.736657 4.182304 46 H 6.074405 4.221435 2.782929 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244815 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027357 2.501027 3.716682 1.399021 22 C 5.973187 4.402406 3.771832 2.452056 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542010 4.933574 3.763131 2.452426 2.418817 25 C 4.160550 3.753887 2.487070 3.717791 1.398217 26 C 3.869706 6.254537 5.763082 10.292245 6.769298 27 C 4.877805 7.244394 6.563976 10.535791 7.381048 28 C 6.127381 8.531594 7.912611 11.871852 8.758438 29 C 6.575977 8.989102 8.555116 12.914873 9.551437 30 C 5.869773 8.217951 7.963214 12.726342 9.094281 31 C 4.530910 6.860403 6.611950 11.482061 7.765377 32 H 6.779006 7.973386 7.071316 8.867029 7.150516 33 H 5.740630 7.649331 7.230131 11.270942 8.083622 34 H 2.445982 4.195738 3.181159 7.097621 3.785462 35 H 2.120253 4.266508 4.331820 9.798680 5.703149 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742196 2.723910 4.581781 2.158159 38 H 6.859237 5.066605 4.644429 2.672501 3.401540 39 H 6.184050 5.870717 4.631897 2.673261 3.401413 40 H 3.783507 4.021954 2.686500 4.590663 2.147845 41 H 4.900498 7.147467 6.293476 9.781189 6.924264 42 H 7.639222 10.054421 9.630716 13.933068 10.621333 43 H 6.510202 8.773471 8.659128 13.614200 9.865135 44 H 3.389473 5.162116 5.012135 9.861853 6.124761 45 H 2.567873 3.954221 3.546391 8.108561 4.479423 46 H 2.769442 4.792789 4.198916 8.597013 5.102449 47 H 2.685324 4.465135 4.391712 9.445791 5.586970 48 H 3.436884 5.699005 5.407380 10.257667 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073294 9.029019 7.928278 6.721079 27 C 8.705555 9.613114 9.370698 8.156629 7.073597 28 C 10.085672 10.994653 10.729914 9.494989 8.434883 29 C 10.841090 11.849033 11.710624 10.531144 9.390525 30 C 10.317583 11.424338 11.447899 10.363334 9.135161 31 C 8.963804 10.093232 10.176075 9.142632 7.883914 32 H 7.917754 8.355866 8.079598 7.322188 6.826796 33 H 9.088048 10.045315 10.103867 9.211479 8.163355 34 H 5.109460 5.999504 5.842559 4.729578 3.542750 35 H 6.797262 8.065745 8.394297 7.543094 6.170717 36 H 2.929110 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686968 7.420024 6.437883 42 H 11.917874 12.915116 12.748395 11.548527 10.429309 43 H 11.041047 12.199891 12.307109 11.269294 10.008646 44 H 7.079175 8.231579 8.542522 7.773724 6.544866 45 H 5.410672 6.504549 6.799925 6.087565 4.905437 46 H 6.455605 7.444922 7.325014 6.171650 4.940254 47 H 6.781526 7.939858 8.095270 7.133369 5.819700 48 H 7.837375 8.942252 8.944782 7.837638 6.554600 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632449 5.621144 6.441420 7.202620 7.212407 33 H 3.159435 3.675143 4.079839 4.074796 3.605339 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036649 4.988411 5.045187 4.093223 36 H 7.308953 8.319967 9.601896 10.029274 9.214225 37 H 8.332931 9.145088 10.510853 11.152271 10.504641 38 H 10.048681 10.634194 12.017447 12.841765 12.370599 39 H 8.152606 8.197132 9.483152 10.611973 10.585469 40 H 5.907122 6.143097 7.482439 8.487862 8.324941 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319683 3.649376 4.728954 5.435020 5.218848 47 H 4.008405 4.724710 5.634924 5.958562 5.406878 48 H 2.672290 3.194734 3.928175 4.238167 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010034 4.969391 0.000000 35 H 2.826926 7.126648 4.785355 3.487392 0.000000 36 H 7.859415 8.783160 8.577325 5.236163 5.210872 37 H 9.129101 8.378770 9.263256 5.637361 6.806627 38 H 11.024138 9.108294 10.881040 7.021757 8.932126 39 H 9.440400 7.369339 9.486337 5.014758 8.081937 40 H 7.132127 6.466988 7.583455 2.759755 5.632363 41 H 3.363347 5.283852 4.234964 3.181684 4.520639 42 H 3.383818 7.982225 4.839177 6.933178 6.051490 43 H 2.132396 7.998784 4.107307 6.554534 4.561644 44 H 2.797582 5.158134 2.682903 3.643485 2.564175 45 H 4.097905 4.599053 3.786457 2.557948 3.027849 46 H 4.243017 7.410256 6.252588 2.657530 3.060027 47 H 4.430190 8.593121 6.840829 3.887154 2.515053 48 H 3.071202 7.888895 5.748354 3.758116 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818517 10.104426 7.357867 5.461434 42 H 11.090575 12.234552 13.913016 11.588423 9.506431 43 H 9.720774 11.144210 13.114241 11.544341 9.240898 44 H 6.057790 7.089686 9.035826 8.288366 6.108144 45 H 4.862704 5.513378 7.320690 6.657546 4.598259 46 H 5.800490 6.886148 8.469110 6.398709 4.061164 47 H 5.352232 6.962533 8.868278 7.552886 5.162273 48 H 6.692213 8.111067 9.929676 8.105284 5.719395 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970751 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490865 6.388994 6.052370 4.763451 4.409805 47 H 4.893711 6.871959 5.985335 4.911933 4.828101 48 H 3.557456 5.133460 4.547533 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724465 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4709438178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000043 0.000019 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2850 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 0.000000388 0.000000086 2 9 0.000000281 0.000000987 0.000000552 3 9 -0.000000148 0.000000510 0.000000049 4 8 -0.000000069 0.000000095 -0.000000126 5 7 0.000000567 -0.000000289 0.000000505 6 7 0.000000421 -0.000000592 0.000000348 7 7 0.000000999 -0.000000556 0.000000511 8 7 -0.000000196 0.000000074 -0.000000180 9 7 -0.000000355 -0.000001842 -0.000000774 10 6 0.000000593 -0.000000236 0.000000277 11 6 0.000000530 0.000000157 0.000000589 12 6 0.000000421 0.000000349 0.000000341 13 6 -0.000000068 0.000000042 0.000000162 14 6 -0.000000065 0.000000662 -0.000000034 15 6 -0.000000502 0.000000639 -0.000000189 16 6 0.000000201 0.000000224 0.000000177 17 6 -0.000000011 -0.000000039 -0.000000085 18 6 -0.000000205 -0.000000086 -0.000000170 19 6 -0.000000729 -0.000001411 -0.000001099 20 6 -0.000000257 -0.000000501 -0.000000456 21 6 -0.000000161 -0.000000778 -0.000000246 22 6 -0.000000251 -0.000001023 -0.000000464 23 6 -0.000000218 -0.000001228 -0.000000625 24 6 -0.000000391 -0.000001037 -0.000000515 25 6 -0.000000408 -0.000000585 -0.000000494 26 6 0.000000189 0.000000503 0.000000175 27 6 -0.000000099 0.000000424 0.000000144 28 6 -0.000000060 0.000000701 0.000000009 29 6 0.000000137 0.000000871 0.000000442 30 6 0.000000171 0.000001026 0.000000530 31 6 0.000000235 0.000000820 0.000000214 32 1 0.000000680 -0.000000932 0.000000349 33 1 0.000000714 0.000000239 0.000000677 34 1 -0.000000181 -0.000000086 -0.000000127 35 1 0.000000103 0.000000754 0.000000263 36 1 -0.000000168 0.000000043 -0.000000075 37 1 -0.000000054 -0.000000580 -0.000000222 38 1 -0.000000185 -0.000001153 -0.000000515 39 1 -0.000000563 -0.000001084 -0.000000775 40 1 -0.000000413 -0.000000534 -0.000000487 41 1 -0.000000149 0.000000169 -0.000000063 42 1 0.000000111 0.000001076 0.000000378 43 1 0.000000331 0.000001254 0.000000623 44 1 0.000000495 0.000000357 0.000000577 45 1 0.000000359 -0.000000042 0.000000275 46 1 -0.000000476 0.000000493 -0.000000275 47 1 -0.000000479 0.000000868 -0.000000174 48 1 -0.000000413 0.000000891 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000071 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.55D-11 DEPred=-3.43D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.45559706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473505D-03 Quartic linear search produced a step of -0.84087. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 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1.86398 -0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 0.00000 1.92641 A19 1.91599 0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 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0.00000 -3.12025 D28 0.01286 0.00000 0.00000 -0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D30 0.92207 -0.00000 0.00000 -0.00000 0.00000 0.92207 D31 3.03773 -0.00000 0.00000 0.00000 0.00000 3.03773 D32 -1.12699 0.00000 0.00000 -0.00000 0.00000 -1.12699 D33 3.04867 -0.00000 0.00000 -0.00000 0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 0.00000 0.00000 -1.11886 D35 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D36 -1.14409 0.00000 0.00000 -0.00000 0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 -0.00000 0.00000 0.97157 D38 3.09004 0.00000 0.00000 -0.00000 0.00000 3.09004 D39 -1.05287 0.00000 -0.00000 -0.00001 -0.00001 -1.05288 D40 1.07699 0.00000 -0.00000 -0.00001 -0.00001 1.07698 D41 -3.14084 0.00000 -0.00000 -0.00001 -0.00001 -3.14085 D42 3.12002 0.00000 -0.00000 -0.00001 -0.00001 3.12001 D43 -1.03331 0.00000 -0.00000 -0.00001 -0.00001 -1.03332 D44 1.03204 0.00000 -0.00000 -0.00001 -0.00001 1.03203 D45 1.01000 -0.00000 -0.00000 -0.00001 -0.00001 1.00998 D46 3.13986 -0.00000 -0.00000 -0.00000 -0.00001 3.13985 D47 -1.07798 0.00000 -0.00000 -0.00001 -0.00001 -1.07799 D48 -0.01100 0.00000 0.00000 -0.00000 -0.00000 -0.01100 D49 -3.13653 0.00000 0.00000 -0.00000 -0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 -0.00000 -0.00000 -1.05872 D52 -2.10732 0.00000 0.00000 -0.00001 -0.00000 -2.10733 D53 1.05033 0.00000 0.00000 -0.00000 -0.00000 1.05032 D54 1.00277 0.00000 -0.00000 -0.00001 -0.00001 1.00276 D55 3.09710 0.00000 -0.00000 -0.00001 -0.00001 3.09708 D56 -1.09512 0.00000 -0.00000 -0.00001 -0.00001 -1.09514 D57 -1.14126 -0.00000 -0.00001 -0.00001 -0.00002 -1.14128 D58 0.95306 -0.00000 -0.00001 -0.00001 -0.00002 0.95305 D59 3.04403 -0.00000 -0.00001 -0.00001 -0.00002 3.04401 D60 3.07935 0.00000 -0.00001 -0.00001 -0.00002 3.07934 D61 -1.10951 0.00000 -0.00001 -0.00001 -0.00002 -1.10952 D62 0.98146 0.00000 -0.00001 -0.00001 -0.00002 0.98144 D63 2.38550 0.00000 0.00004 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.947284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926577 6.672193 2 9 0 -1.993575 10.817240 2.821827 3 9 0 2.363546 9.382182 -0.058459 4 8 0 1.085028 8.419788 4.465498 5 7 0 1.126393 11.195085 5.090715 6 7 0 2.138375 10.916534 5.943551 7 7 0 2.709312 12.614138 4.570789 8 7 0 -0.491439 7.381732 6.489788 9 7 0 3.767689 4.254631 11.992272 10 6 0 3.059559 11.790701 5.592819 11 6 0 1.488257 12.206436 4.283107 12 6 0 -0.102288 10.427907 5.114147 13 6 0 -0.055354 9.191506 4.177612 14 6 0 -1.350363 8.337802 4.372578 15 6 0 -1.366113 7.115851 3.443469 16 6 0 -1.476986 7.878972 5.802320 17 6 0 -2.193309 7.229882 8.033598 18 6 0 -0.873913 7.013864 7.765439 19 6 0 2.984737 4.723065 11.280292 20 6 0 0.121515 6.431388 8.682720 21 6 0 -0.114400 6.372630 10.060454 22 6 0 0.817954 5.811166 10.914695 23 6 0 2.013826 5.303022 10.398437 24 6 0 2.264754 5.363710 9.025167 25 6 0 1.323238 5.924346 8.178952 26 6 0 0.067497 9.650289 2.727966 27 6 0 1.176739 9.297963 1.963414 28 6 0 1.279859 9.738287 0.655712 29 6 0 0.315437 10.527902 0.056547 30 6 0 -0.796423 10.886759 0.807890 31 6 0 -0.896777 10.445713 2.113908 32 1 0 4.015563 11.841462 6.094861 33 1 0 0.838742 12.610030 3.519909 34 1 0 0.919197 7.979472 5.321645 35 1 0 -2.207798 8.972057 4.139026 36 1 0 -2.743526 7.004401 8.934284 37 1 0 -1.027622 6.783544 10.475238 38 1 0 0.628503 5.771648 11.980929 39 1 0 3.192422 4.969886 8.626564 40 1 0 1.512504 5.966277 7.113623 41 1 0 1.953121 8.681990 2.395797 42 1 0 0.435100 10.851224 -0.970227 43 1 0 -1.586101 11.502910 0.395106 44 1 0 -0.929100 11.081862 4.838013 45 1 0 -0.242572 10.104485 6.144840 46 1 0 -0.482472 6.499399 3.616553 47 1 0 -2.255744 6.510066 3.627335 48 1 0 -1.374978 7.425225 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914173 0.000000 3 F 8.714691 5.416636 0.000000 4 O 4.649284 4.234056 4.798645 0.000000 5 N 5.479516 3.876187 5.597425 2.845151 0.000000 6 N 5.970060 5.179579 6.199117 3.086733 1.352415 7 N 7.663386 5.329621 5.656415 4.499107 2.188530 8 N 2.551466 5.245290 7.418374 2.767771 4.372236 9 N 9.342497 12.663217 13.171314 9.010967 10.137940 10 C 7.248518 5.844671 6.182421 4.066040 2.084225 11 C 6.630742 4.023476 5.252784 3.812422 1.343877 12 C 4.117069 2.997212 5.824923 2.421365 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498922 14 C 2.846838 2.994355 5.875197 2.438541 3.848910 15 C 3.698390 3.805316 5.595543 2.958527 5.056299 16 C 1.734964 4.217063 7.166453 2.939981 4.275579 17 C 1.718592 6.330212 9.533032 4.989460 5.950111 18 C 2.540229 6.337082 8.792238 4.087014 5.351447 19 C 8.188027 11.552844 12.274385 7.982235 9.146112 20 C 3.985085 7.619670 9.494319 4.760993 6.050215 21 C 4.700177 8.699631 10.843893 6.077254 7.035193 22 C 6.072748 9.922700 11.642642 6.961924 7.937283 23 C 6.758696 10.191706 11.229805 6.765845 7.979715 24 C 6.291632 9.292781 9.933284 5.614441 7.126059 25 C 4.977397 7.977496 8.994099 4.480370 6.112008 26 C 5.272507 2.370360 3.620481 2.359771 3.015002 27 C 6.427280 3.618835 2.345969 2.653305 3.658090 28 C 7.589752 4.070819 1.345819 4.036195 4.670660 29 C 7.834299 3.614143 2.349607 4.947248 5.142532 30 C 6.921652 2.343918 3.605512 4.796238 4.704773 31 C 5.608287 1.357258 4.059555 3.682649 3.676433 32 H 8.034970 6.918924 6.829389 4.790690 3.126245 33 H 6.814274 3.423950 5.054577 4.302665 2.133598 34 H 4.124320 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277192 6.219668 3.354741 4.118786 36 H 2.454006 7.243086 10.611572 6.052371 6.878309 37 H 4.423934 8.705083 11.367133 6.577048 7.286602 38 H 6.769691 10.780651 12.688309 7.981401 8.782745 39 H 7.115330 9.735558 9.776759 5.801500 7.451430 40 H 4.919004 7.365049 7.989458 3.635246 5.619757 41 H 6.570233 4.507461 2.584973 2.259646 3.776468 42 H 8.865952 4.503254 2.590041 5.990108 6.109922 43 H 7.357147 2.554438 4.505876 5.762696 5.431494 44 H 4.185147 2.295242 6.140510 3.358887 2.074062 45 H 3.535606 3.823146 6.767162 2.724136 2.043197 46 H 4.195032 4.643143 5.469549 2.620240 5.177941 47 H 3.434881 4.389684 6.570538 3.938313 5.960683 48 H 4.593025 3.474027 4.882187 3.364412 5.265410 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426930 0.000000 9 N 9.144541 11.228531 7.628648 0.000000 10 C 1.317482 1.358406 5.731766 9.911952 0.000000 11 C 2.200812 1.319075 5.662720 11.307441 2.087384 12 C 2.438696 3.602768 3.364968 10.019714 3.476148 13 C 3.302530 4.417281 2.968435 10.002865 4.296662 14 C 4.614012 5.899771 2.476772 10.046217 5.732269 15 C 5.742563 6.936216 3.180536 10.374225 6.786788 16 C 4.724147 6.439220 1.300447 8.885830 5.993809 17 C 6.059966 8.063309 2.302774 7.749627 7.372320 18 C 5.255853 7.376202 1.381629 6.857402 6.558250 19 C 8.219258 10.361579 6.488547 1.157307 9.072179 20 C 5.629148 7.863273 2.467351 5.383864 6.848491 21 C 6.532300 8.778735 3.729625 4.825812 7.706443 22 C 7.247108 9.492250 4.874525 3.504984 8.312761 23 C 7.167498 9.375371 5.086740 2.591423 8.141099 24 C 6.351864 8.521022 4.254075 3.506078 7.329320 25 C 5.530226 7.726147 2.875813 4.827494 6.642064 26 C 4.028882 4.377166 4.428325 11.341601 4.662743 27 C 4.402955 4.488230 5.190648 11.520687 4.788667 28 C 5.485121 5.063762 6.536611 12.836564 5.635136 29 C 6.175027 5.519185 7.206665 13.918819 6.306756 30 C 5.915145 5.425259 6.682978 13.780662 6.211381 31 C 4.909174 4.872599 5.357295 12.556625 5.437317 32 H 2.098146 2.150840 6.352812 9.612539 1.081002 33 H 3.229708 2.145554 6.158300 12.254483 3.146472 34 H 3.240292 5.024781 1.926589 8.153871 4.379514 35 H 5.091809 6.134260 3.316791 10.937734 6.148440 36 H 6.934135 8.957828 3.345121 7.701198 8.231030 37 H 6.902270 9.100715 4.065603 5.629548 8.100289 38 H 8.074621 10.298524 5.830889 3.486540 9.107523 39 H 6.608494 8.667023 4.894246 3.488626 7.466243 40 H 5.125019 7.217507 2.531495 5.640639 6.215314 41 H 4.196911 4.556776 4.942399 10.723176 4.594479 42 H 7.120796 6.243618 8.279353 14.921380 7.130496 43 H 6.708264 6.092761 7.438248 14.686554 6.977191 44 H 3.264805 3.956933 4.075644 10.947801 4.120872 45 H 2.523658 4.182058 2.755777 9.192141 3.748615 46 H 5.638691 6.963339 3.005673 9.656890 6.667044 47 H 6.640037 7.924745 3.473645 10.551820 7.746010 48 H 6.091844 6.952078 4.187249 11.338784 6.995387 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799176 2.544829 1.563288 0.000000 15 C 5.896310 3.918945 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481698 17 C 7.237831 4.808631 4.825707 3.916773 4.665462 18 C 6.683508 4.390951 4.276057 3.673053 4.351102 19 C 10.353787 8.949654 8.925087 8.920534 9.277452 20 C 7.387541 5.362553 5.286353 4.937425 5.489197 21 C 8.365377 6.396200 6.523601 6.143406 6.775224 22 C 9.237247 7.470442 7.587994 7.340626 7.892501 23 C 9.237456 7.659380 7.622366 7.539140 7.942412 24 C 8.361398 6.822394 6.598008 6.600066 6.885386 25 C 7.393882 5.630916 5.346547 5.240362 5.574683 26 C 3.312235 2.515427 1.525467 2.537262 2.998426 27 C 3.733261 3.583267 2.536151 3.621081 3.663095 28 C 4.392400 4.718426 3.805988 4.763876 4.652947 29 C 4.696466 5.075806 4.348174 5.118550 5.093225 30 C 4.363307 4.385911 3.844229 4.417129 4.635792 31 C 3.673412 3.103702 2.557324 3.122598 3.616074 32 H 3.130963 4.462805 5.222113 6.635890 7.636995 33 H 1.080384 2.861606 3.594201 4.875566 5.920576 34 H 4.389716 2.661075 1.930696 2.485967 3.081563 35 H 4.913531 2.739258 2.163946 1.091797 2.153540 36 H 8.161042 5.769748 5.885204 4.952578 5.662044 37 H 8.606967 6.548200 6.812024 6.305738 7.047750 38 H 10.069862 8.328716 8.547212 8.269707 8.869814 39 H 8.610311 7.278886 6.939978 7.076450 7.228408 40 H 6.852152 5.148942 4.634699 4.618816 4.803955 41 H 4.024892 3.829146 2.732845 3.865118 3.816768 42 H 5.526595 6.122711 5.430972 6.168528 6.056244 43 H 5.006314 5.062280 4.689683 5.088591 5.346699 44 H 2.723270 1.089737 2.184722 2.814952 4.226698 45 H 3.298486 1.089316 2.176824 2.736655 4.182306 46 H 6.074400 4.221434 2.782923 2.168994 1.091234 47 H 6.848080 4.711418 3.512071 2.171571 1.091891 48 H 5.883477 4.244816 2.834002 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869709 6.254546 5.763083 10.292235 6.769294 27 C 4.877806 7.244399 6.563976 10.535786 7.381045 28 C 6.127382 8.531599 7.912612 11.871847 8.758436 29 C 6.575980 8.989109 8.555117 12.914866 9.551434 30 C 5.869777 8.217962 7.963216 12.726331 9.094278 31 C 4.530914 6.860415 6.611953 11.482050 7.765374 32 H 6.779011 7.973422 7.071316 8.866955 7.150491 33 H 5.740636 7.649360 7.230130 11.270894 8.083604 34 H 2.445984 4.195744 3.181159 7.097614 3.785457 35 H 2.120252 4.266506 4.331817 9.798675 5.703145 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820586 2.742198 2.723909 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631897 2.673262 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293475 9.781185 6.924262 42 H 7.639224 10.054428 9.630717 13.933062 10.621332 43 H 6.510207 8.773484 8.659131 13.614189 9.865132 44 H 3.389480 5.162145 5.012133 9.861815 6.124744 45 H 2.567880 3.954255 3.546389 8.108519 4.479402 46 H 2.769450 4.792791 4.198947 8.597081 5.102497 47 H 2.685317 4.465107 4.391716 9.445833 5.586991 48 H 3.436884 5.698993 5.407394 10.257720 6.537345 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029011 7.928268 6.721070 27 C 8.705554 9.613112 9.370693 8.156622 7.073590 28 C 10.085672 10.994652 10.729910 9.494983 8.434878 29 C 10.841089 11.849030 11.710618 10.531138 9.390520 30 C 10.317580 11.424333 11.447891 10.363326 9.135156 31 C 8.963801 10.093225 10.176065 9.142622 7.883907 32 H 7.917742 8.355835 8.079537 7.322110 6.826735 33 H 9.088034 10.045289 10.103827 9.211434 8.163319 34 H 5.109459 5.999501 5.842552 4.729567 3.542738 35 H 6.797253 8.065736 8.394293 7.543094 6.170718 36 H 2.929112 4.246172 5.260307 5.270957 4.274999 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061008 8.686965 7.420017 6.437876 42 H 11.917873 12.915113 12.748390 11.548522 10.429305 43 H 11.041043 12.199884 12.307100 11.269286 10.008641 44 H 7.079160 8.231556 8.542489 7.773688 6.544836 45 H 5.410657 6.504524 6.799888 6.087521 4.905399 46 H 6.455649 7.444975 7.325078 6.171721 4.940320 47 H 6.781538 7.939880 8.095307 7.133416 5.819742 48 H 7.837398 8.942285 8.944829 7.837695 6.554649 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621135 6.441409 7.202611 7.212401 33 H 3.159439 3.675147 4.079843 4.074798 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761894 4.036656 4.988420 5.045196 4.093230 36 H 7.308965 8.319972 9.601901 10.029284 9.214239 37 H 8.332931 9.145089 10.510854 11.152271 10.504639 38 H 10.048677 10.634194 12.017447 12.841762 12.370593 39 H 8.152594 8.197122 9.483144 10.611964 10.585459 40 H 5.907112 6.143087 7.482432 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971736 4.037024 45 H 3.460847 4.488791 5.708101 6.128455 5.422337 46 H 3.319663 3.649358 4.728930 5.434992 5.218820 47 H 4.008406 4.724716 5.634930 5.958566 5.406878 48 H 2.672293 3.194752 3.928188 4.238166 3.852579 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010020 4.969385 0.000000 35 H 2.826931 7.126639 4.785348 3.487393 0.000000 36 H 7.859430 8.783209 8.577364 5.236169 5.210871 37 H 9.129099 8.378780 9.263252 5.637363 6.806613 38 H 11.024131 9.108272 10.881016 7.021755 8.932114 39 H 9.440388 7.369236 9.486281 5.014743 8.081939 40 H 7.132120 6.466914 7.583415 2.759738 5.632369 41 H 3.363346 5.283843 4.234969 3.181685 4.520645 42 H 3.383818 7.982214 4.839178 6.933179 6.051499 43 H 2.132395 7.998778 4.107307 6.554534 4.561651 44 H 2.797585 5.158134 2.682901 3.643477 2.564162 45 H 4.097906 4.599054 3.786456 2.557936 3.027837 46 H 4.242993 7.410260 6.252580 2.657561 3.060027 47 H 4.430189 8.593122 6.840829 3.887170 2.515060 48 H 3.071187 7.888909 5.748353 3.758151 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818520 10.104428 7.357856 5.461422 42 H 11.090584 12.234551 13.913014 11.588415 9.506426 43 H 9.720791 11.144208 13.114234 11.544331 9.240894 44 H 6.057828 7.089680 9.035804 8.288325 6.108113 45 H 4.862746 5.513375 7.320669 6.657496 4.598217 46 H 5.800487 6.886180 8.469160 6.398786 4.061237 47 H 5.352196 6.962531 8.868296 7.552943 5.162325 48 H 6.692195 8.111077 9.929705 8.105350 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970753 4.510914 0.000000 45 H 4.571639 7.186170 6.067956 1.770419 0.000000 46 H 3.490854 6.388965 6.052342 4.763445 4.409811 47 H 4.893719 6.871963 5.985333 4.911929 4.828099 48 H 3.557485 5.133458 4.547511 4.419062 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300800 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710589484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000023 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000059 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000582 0.000000128 2 9 0.000000350 0.000000907 0.000000491 3 9 -0.000000187 0.000000528 0.000000027 4 8 -0.000000055 0.000000108 -0.000000078 5 7 0.000000606 -0.000000106 0.000000264 6 7 0.000000594 -0.000000429 0.000000401 7 7 0.000000663 -0.000000331 0.000000416 8 7 -0.000000217 -0.000000194 -0.000000046 9 7 -0.000000514 -0.000001767 -0.000000934 10 6 0.000000591 -0.000000751 0.000000504 11 6 0.000000723 0.000000102 0.000000616 12 6 0.000000304 0.000000037 0.000000413 13 6 0.000000153 0.000000488 0.000000195 14 6 -0.000000110 0.000000533 0.000000188 15 6 -0.000000254 0.000000722 -0.000000100 16 6 -0.000000110 0.000000363 0.000000060 17 6 -0.000000204 0.000000037 -0.000000088 18 6 -0.000000054 -0.000000060 -0.000000425 19 6 -0.000000419 -0.000001556 -0.000000805 20 6 -0.000000271 -0.000000516 -0.000000251 21 6 -0.000000171 -0.000000704 -0.000000380 22 6 -0.000000182 -0.000001055 -0.000000522 23 6 -0.000000421 -0.000001146 -0.000000639 24 6 -0.000000462 -0.000000960 -0.000000657 25 6 -0.000000304 -0.000000712 -0.000000496 26 6 0.000000002 0.000000519 0.000000211 27 6 0.000000015 0.000000401 0.000000006 28 6 0.000000007 0.000000582 0.000000197 29 6 0.000000062 0.000000951 0.000000317 30 6 0.000000272 0.000001027 0.000000422 31 6 0.000000112 0.000000874 0.000000474 32 1 0.000000725 -0.000000850 0.000000314 33 1 0.000000732 0.000000204 0.000000653 34 1 -0.000000204 -0.000000159 -0.000000147 35 1 -0.000000106 0.000000632 0.000000136 36 1 -0.000000104 0.000000008 -0.000000080 37 1 -0.000000073 -0.000000594 -0.000000207 38 1 -0.000000188 -0.000001191 -0.000000481 39 1 -0.000000520 -0.000001092 -0.000000755 40 1 -0.000000423 -0.000000495 -0.000000494 41 1 -0.000000163 0.000000184 -0.000000070 42 1 0.000000096 0.000001067 0.000000400 43 1 0.000000313 0.000001263 0.000000626 44 1 0.000000501 0.000000376 0.000000484 45 1 0.000000362 0.000000012 0.000000310 46 1 -0.000000538 0.000000458 -0.000000271 47 1 -0.000000537 0.000000840 -0.000000223 48 1 -0.000000376 0.000000864 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000059 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.82D-12 DEPred=-1.95D-11 R=-9.34D-02 Trust test=-9.34D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.71076804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 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0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.305596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926595 6.672197 2 9 0 -1.993573 10.817248 2.821835 3 9 0 2.363531 9.382173 -0.058469 4 8 0 1.085030 8.419790 4.465497 5 7 0 1.126397 11.195085 5.090713 6 7 0 2.138382 10.916532 5.943544 7 7 0 2.709315 12.614137 4.570781 8 7 0 -0.491441 7.381729 6.489788 9 7 0 3.767686 4.254634 11.992276 10 6 0 3.059565 11.790698 5.592809 11 6 0 1.488258 12.206436 4.283104 12 6 0 -0.102284 10.427908 5.114148 13 6 0 -0.055352 9.191508 4.177613 14 6 0 -1.350360 8.337801 4.372578 15 6 0 -1.366100 7.115846 3.443475 16 6 0 -1.476985 7.878976 5.802321 17 6 0 -2.193309 7.229893 8.033600 18 6 0 -0.873915 7.013866 7.765440 19 6 0 2.984733 4.723065 11.280295 20 6 0 0.121512 6.431385 8.682721 21 6 0 -0.114414 6.372608 10.060452 22 6 0 0.817939 5.811144 10.914694 23 6 0 2.013822 5.303021 10.398439 24 6 0 2.264760 5.363729 9.025171 25 6 0 1.323244 5.924364 8.178956 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176733 9.297960 1.963409 28 6 0 1.279849 9.738283 0.655707 29 6 0 0.315428 10.527903 0.056546 30 6 0 -0.796427 10.886764 0.807893 31 6 0 -0.896778 10.445719 2.113911 32 1 0 4.015571 11.841458 6.094846 33 1 0 0.838740 12.610031 3.519908 34 1 0 0.919197 7.979470 5.321642 35 1 0 -2.207796 8.972051 4.139019 36 1 0 -2.743526 7.004419 8.934288 37 1 0 -1.027644 6.783505 10.475234 38 1 0 0.628480 5.771610 11.980925 39 1 0 3.192436 4.969921 8.626571 40 1 0 1.512518 5.966310 7.113629 41 1 0 1.953114 8.681984 2.395789 42 1 0 0.435089 10.851225 -0.970229 43 1 0 -1.586104 11.502919 0.395113 44 1 0 -0.929097 11.081863 4.838016 45 1 0 -0.242565 10.104486 6.144841 46 1 0 -0.482464 6.499392 3.616573 47 1 0 -2.255736 6.510064 3.627333 48 1 0 -1.374951 7.425215 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798647 0.000000 5 N 5.479507 3.876181 5.597430 2.845149 0.000000 6 N 5.970054 5.179573 6.199121 3.086729 1.352415 7 N 7.663377 5.329613 5.656422 4.499104 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372242 9 N 9.342498 12.663215 13.171323 9.010969 10.137941 10 C 7.248511 5.844665 6.182426 4.066035 2.084225 11 C 6.630732 4.023468 5.252792 3.812421 1.343877 12 C 4.117060 2.997209 5.824927 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438540 3.848911 15 C 3.698397 3.805330 5.595534 2.958520 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275578 17 C 1.718592 6.330206 9.533031 4.989461 5.950108 18 C 2.540229 6.337080 8.792240 4.087017 5.351450 19 C 8.188028 11.552842 12.274393 7.982238 9.146113 20 C 3.985085 7.619669 9.494324 4.760997 6.050219 21 C 4.700175 8.699635 10.843904 6.077265 7.035212 22 C 6.072747 9.922704 11.642654 6.961933 7.937300 23 C 6.758696 10.191705 11.229812 6.765848 7.979718 24 C 6.291634 9.292775 9.933286 5.614437 7.126048 25 C 4.977399 7.977490 8.994099 4.480366 6.111997 26 C 5.272502 2.370360 3.620481 2.359772 3.015001 27 C 6.427276 3.618835 2.345969 2.653307 3.658093 28 C 7.589747 4.070819 1.345819 4.036196 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142532 30 C 6.921645 2.343918 3.605512 4.796239 4.704770 31 C 5.608280 1.357258 4.059555 3.682649 3.676430 32 H 8.034965 6.918918 6.829392 4.790685 3.126245 33 H 6.814262 3.423941 5.054586 4.302664 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230548 35 H 2.846438 2.277196 6.219658 3.354741 4.118792 36 H 2.454006 7.243079 10.611570 6.052373 6.878304 37 H 4.423931 8.705092 11.367148 6.577064 7.286632 38 H 6.769689 10.780657 12.688324 7.981413 8.782770 39 H 7.115333 9.735548 9.776756 5.801491 7.451409 40 H 4.919008 7.365037 7.989451 3.635232 5.619730 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865945 4.503254 2.590041 5.990110 6.109923 43 H 7.357139 2.554438 4.505876 5.762696 5.431490 44 H 4.185134 2.295238 6.140514 3.358886 2.074062 45 H 3.535597 3.823144 6.767166 2.724134 2.043197 46 H 4.195032 4.643161 5.469556 2.620236 5.177940 47 H 3.434896 4.389692 6.570523 3.938310 5.960682 48 H 4.593037 3.474050 4.882164 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439503 6.426937 0.000000 9 N 9.144544 11.228536 7.628647 0.000000 10 C 1.317482 1.358406 5.731773 9.911956 0.000000 11 C 2.200812 1.319075 5.662726 11.307444 2.087384 12 C 2.438696 3.602768 3.364972 10.019712 3.476148 13 C 3.302528 4.417279 2.968439 10.002865 4.296659 14 C 4.614012 5.899770 2.476770 10.046215 5.732268 15 C 5.742557 6.936212 3.180526 10.374213 6.786781 16 C 4.724148 6.439219 1.300447 8.885830 5.993809 17 C 6.059966 8.063307 2.302774 7.749629 7.372319 18 C 5.255858 7.376206 1.381629 6.857402 6.558256 19 C 8.219261 10.361585 6.488547 1.157307 9.072185 20 C 5.629156 7.863281 2.467351 5.383864 6.848500 21 C 6.532325 8.778759 3.729627 4.825811 7.706470 22 C 7.247130 9.492273 4.874526 3.504984 8.312786 23 C 7.167504 9.375378 5.086740 2.591423 8.141106 24 C 6.351852 8.521012 4.254073 3.506079 7.329309 25 C 5.530214 7.726137 2.875810 4.827494 6.642052 26 C 4.028880 4.377163 4.428328 11.341603 4.662739 27 C 4.402956 4.488232 5.190650 11.520692 4.788668 28 C 5.485122 5.063765 6.536613 12.836570 5.635137 29 C 6.175025 5.519183 7.206667 13.918823 6.306754 30 C 5.915142 5.425253 6.682980 13.780664 6.211376 31 C 4.909170 4.872592 5.357296 12.556625 5.437311 32 H 2.098146 2.150840 6.352820 9.612545 1.081002 33 H 3.229709 2.145554 6.158304 12.254485 3.146472 34 H 3.240294 5.024783 1.926593 8.153874 4.379516 35 H 5.091816 6.134264 3.316793 10.937736 6.148445 36 H 6.934134 8.957824 3.345121 7.701201 8.231028 37 H 6.902308 9.100753 4.065608 5.629547 8.100330 38 H 8.074652 10.298557 5.830892 3.486540 9.107559 39 H 6.608468 8.666999 4.894243 3.488627 7.466216 40 H 5.124988 7.217479 2.531489 5.640640 6.215283 41 H 4.196915 4.556782 4.942402 10.723183 4.594483 42 H 7.120795 6.243617 8.279354 14.921385 7.130494 43 H 6.708259 6.092753 7.438250 14.686555 6.977184 44 H 3.264806 3.956933 4.075646 10.947797 4.120872 45 H 2.523658 4.182058 2.755782 9.192137 3.748616 46 H 5.638684 6.963338 3.005655 9.656868 6.667038 47 H 6.640036 7.924742 3.473641 10.551817 7.746007 48 H 6.091832 6.952068 4.187239 11.338766 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551768 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506890 2.481697 17 C 7.237827 4.808626 4.825706 3.916772 4.665462 18 C 6.683511 4.390950 4.276058 3.673052 4.351095 19 C 10.353790 8.949652 8.925088 8.920532 9.277440 20 C 7.387546 5.362554 5.286356 4.937424 5.489187 21 C 8.365397 6.396212 6.523610 6.143408 6.775213 22 C 9.237266 7.470452 7.588001 7.340626 7.892489 23 C 9.237461 7.659380 7.622368 7.539138 7.942401 24 C 8.361388 6.822383 6.598003 6.600062 6.885375 25 C 7.393871 5.630905 5.346542 5.240358 5.574674 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733265 3.583270 2.536151 3.621077 3.663088 28 C 4.392405 4.718429 3.805988 4.763872 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635801 31 C 3.673407 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594200 4.875567 5.920577 34 H 4.389719 2.661076 1.930695 2.485963 3.081549 35 H 4.913535 2.739266 2.163948 1.091797 2.153539 36 H 8.161035 5.769741 5.885202 4.952577 5.662045 37 H 8.606999 6.548222 6.812039 6.305743 7.047740 38 H 10.069889 8.328731 8.547223 8.269709 8.869802 39 H 8.610290 7.278868 6.939968 7.076445 7.228398 40 H 6.852126 5.148919 4.634685 4.618809 4.803947 41 H 4.024899 3.829150 2.732846 3.865112 3.816755 42 H 5.526597 6.122712 5.430972 6.168526 6.056246 43 H 5.006307 5.062278 4.689683 5.088593 5.346711 44 H 2.723270 1.089737 2.184721 2.814955 4.226703 45 H 3.298486 1.089316 2.176824 2.736658 4.182305 46 H 6.074403 4.221434 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563978 10.535791 7.381049 28 C 6.127380 8.531597 7.912613 11.871853 8.758439 29 C 6.575978 8.989106 8.555118 12.914870 9.551437 30 C 5.869775 8.217958 7.963216 12.726333 9.094280 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779012 7.973424 7.071323 8.866963 7.150502 33 H 5.740633 7.649354 7.230131 11.270897 8.083607 34 H 2.445985 4.195746 3.181162 7.097617 3.785462 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781192 6.924267 42 H 7.639222 10.054425 9.630717 13.933067 10.621334 43 H 6.510205 8.773479 8.659130 13.614190 9.865133 44 H 3.389476 5.162137 5.012131 9.861812 6.124743 45 H 2.567879 3.954250 3.546389 8.108516 4.479403 46 H 2.769444 4.792781 4.198930 8.597059 5.102476 47 H 2.685321 4.465114 4.391716 9.445830 5.586989 48 H 3.436883 5.698994 5.407387 10.257703 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029014 7.928265 6.721066 27 C 8.705564 9.613122 9.370698 8.156621 7.073588 28 C 10.085681 10.994662 10.729915 9.494983 8.434876 29 C 10.841097 11.849038 11.710622 10.531136 9.390517 30 C 10.317587 11.424339 11.447893 10.363322 9.135152 31 C 8.963807 10.093231 10.176066 9.142618 7.883902 32 H 7.917773 8.355865 8.079547 7.322098 6.826723 33 H 9.088051 10.045305 10.103830 9.211425 8.163309 34 H 5.109470 5.999510 5.842555 4.729564 3.542734 35 H 6.797259 8.065741 8.394294 7.543092 6.170716 36 H 2.929106 4.246168 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061020 8.686972 7.420017 6.437875 42 H 11.917881 12.915122 12.748394 11.548521 10.429303 43 H 11.041048 12.199890 12.307101 11.269282 10.008636 44 H 7.079169 8.231563 8.542487 7.773677 6.544824 45 H 5.410670 6.504533 6.799885 6.087508 4.905385 46 H 6.455626 7.444951 7.325056 6.171702 4.940301 47 H 6.781532 7.939874 8.095304 7.133416 5.819744 48 H 7.837387 8.942271 8.944813 7.837678 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621135 6.441409 7.202607 7.212394 33 H 3.159438 3.675152 4.079848 4.074799 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332944 9.145104 10.510868 11.152283 10.504651 38 H 10.048688 10.634207 12.017460 12.841774 12.370603 39 H 8.152586 8.197116 9.483140 10.611959 10.585452 40 H 5.907101 6.143078 7.482424 8.487849 8.324927 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319676 3.649365 4.728942 5.435010 5.218840 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672289 3.194732 3.928172 4.238163 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010023 4.969387 0.000000 35 H 2.826929 7.126645 4.785351 3.487392 0.000000 36 H 7.859425 8.783210 8.577356 5.236171 5.210872 37 H 9.129110 8.378826 9.263280 5.637379 6.806623 38 H 11.024140 9.108314 10.881040 7.021768 8.932121 39 H 9.440380 7.369207 9.486262 5.014734 8.081936 40 H 7.132109 6.466882 7.583392 2.759721 5.632364 41 H 3.363346 5.283846 4.234977 3.181685 4.520638 42 H 3.383818 7.982211 4.839180 6.933179 6.051491 43 H 2.132396 7.998770 4.107300 6.554534 4.561647 44 H 2.797583 5.158134 2.682900 3.643478 2.564172 45 H 4.097905 4.599054 3.786456 2.557937 3.027848 46 H 4.243011 7.410251 6.252586 2.657545 3.060027 47 H 4.430191 8.593118 6.840828 3.887163 2.515055 48 H 3.071199 7.888892 5.748353 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818536 10.104443 7.357852 5.461412 42 H 11.090580 12.234564 13.913026 11.588411 9.506419 43 H 9.720784 11.144218 13.114242 11.544324 9.240885 44 H 6.057817 7.089699 9.035817 8.288307 6.108091 45 H 4.862739 5.513399 7.320684 6.657475 4.598191 46 H 5.800478 6.886158 8.469135 6.398769 4.061222 47 H 5.352205 6.962523 8.868288 7.552946 5.162331 48 H 6.692199 8.111069 9.929692 8.105332 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388983 6.052364 4.763450 4.409806 47 H 4.893705 6.871957 5.985337 4.911932 4.828102 48 H 3.557455 5.133456 4.547529 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712812714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000034 -0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2988 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000424 0.000000089 2 9 0.000000261 0.000000966 0.000000566 3 9 -0.000000084 0.000000514 0.000000017 4 8 -0.000000067 -0.000000005 -0.000000023 5 7 0.000000444 -0.000000122 0.000000571 6 7 0.000000340 -0.000000399 0.000000187 7 7 0.000000956 -0.000000291 0.000000683 8 7 -0.000000086 0.000000123 -0.000000203 9 7 -0.000000418 -0.000001860 -0.000000863 10 6 0.000000777 -0.000000454 0.000000271 11 6 0.000000609 -0.000000255 0.000000545 12 6 0.000000483 0.000000310 0.000000299 13 6 -0.000000082 0.000000211 0.000000075 14 6 -0.000000089 0.000000625 -0.000000028 15 6 -0.000000435 0.000000641 -0.000000154 16 6 -0.000000090 0.000000240 -0.000000085 17 6 -0.000000015 0.000000049 -0.000000093 18 6 -0.000000294 -0.000000201 0.000000053 19 6 -0.000000550 -0.000001457 -0.000000905 20 6 -0.000000223 -0.000000490 -0.000000464 21 6 -0.000000167 -0.000000648 -0.000000319 22 6 -0.000000205 -0.000001017 -0.000000428 23 6 -0.000000308 -0.000001212 -0.000000616 24 6 -0.000000405 -0.000001058 -0.000000613 25 6 -0.000000465 -0.000000651 -0.000000499 26 6 0.000000084 0.000000515 0.000000203 27 6 -0.000000119 0.000000456 0.000000164 28 6 -0.000000109 0.000000692 0.000000107 29 6 0.000000115 0.000000894 0.000000393 30 6 0.000000163 0.000001011 0.000000517 31 6 0.000000335 0.000000730 0.000000281 32 1 0.000000708 -0.000000860 0.000000387 33 1 0.000000702 0.000000256 0.000000666 34 1 -0.000000062 -0.000000101 -0.000000163 35 1 0.000000048 0.000000701 0.000000273 36 1 -0.000000120 0.000000031 -0.000000090 37 1 -0.000000047 -0.000000532 -0.000000223 38 1 -0.000000163 -0.000001118 -0.000000502 39 1 -0.000000574 -0.000001162 -0.000000783 40 1 -0.000000436 -0.000000564 -0.000000517 41 1 -0.000000123 0.000000191 -0.000000061 42 1 0.000000107 0.000001081 0.000000387 43 1 0.000000317 0.000001243 0.000000618 44 1 0.000000481 0.000000356 0.000000553 45 1 0.000000341 -0.000000019 0.000000278 46 1 -0.000000506 0.000000484 -0.000000299 47 1 -0.000000512 0.000000848 -0.000000180 48 1 -0.000000404 0.000000883 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000061 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.55D-11 DEPred=-1.31D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.57362794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.335097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926585 6.672193 2 9 0 -1.993582 10.817237 2.821825 3 9 0 2.363548 9.382197 -0.058457 4 8 0 1.085029 8.419796 4.465498 5 7 0 1.126383 11.195086 5.090723 6 7 0 2.138357 10.916537 5.943569 7 7 0 2.709311 12.614129 4.570799 8 7 0 -0.491438 7.381725 6.489783 9 7 0 3.767689 4.254630 11.992269 10 6 0 3.059547 11.790698 5.592837 11 6 0 1.488257 12.206428 4.283109 12 6 0 -0.102298 10.427908 5.114147 13 6 0 -0.055356 9.191508 4.177611 14 6 0 -1.350360 8.337795 4.372573 15 6 0 -1.366094 7.115841 3.443468 16 6 0 -1.476984 7.878968 5.802316 17 6 0 -2.193306 7.229889 8.033597 18 6 0 -0.873912 7.013865 7.765436 19 6 0 2.984736 4.723063 11.280289 20 6 0 0.121516 6.431387 8.682717 21 6 0 -0.114382 6.372665 10.060456 22 6 0 0.817971 5.811201 10.914697 23 6 0 2.013826 5.303021 10.398434 24 6 0 2.264737 5.363673 9.025159 25 6 0 1.323222 5.924310 8.178945 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176738 9.297971 1.963414 28 6 0 1.279859 9.738298 0.655713 29 6 0 0.315435 10.527911 0.056548 30 6 0 -0.796427 10.886763 0.807889 31 6 0 -0.896782 10.445715 2.113907 32 1 0 4.015546 11.841459 6.094887 33 1 0 0.838750 12.610019 3.519903 34 1 0 0.919197 7.979473 5.321641 35 1 0 -2.207800 8.972041 4.139015 36 1 0 -2.743521 7.004413 8.934286 37 1 0 -1.027590 6.783608 10.475242 38 1 0 0.628534 5.771711 11.980934 39 1 0 3.192391 4.969820 8.626553 40 1 0 1.512474 5.966215 7.113612 41 1 0 1.953122 8.682001 2.395797 42 1 0 0.435098 10.851235 -0.970226 43 1 0 -1.586107 11.502912 0.395106 44 1 0 -0.929110 11.081863 4.838010 45 1 0 -0.242586 10.104484 6.144838 46 1 0 -0.482453 6.499393 3.616563 47 1 0 -2.255725 6.510053 3.627326 48 1 0 -1.374950 7.425213 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649281 4.234056 4.798645 0.000000 5 N 5.479499 3.876190 5.597427 2.845145 0.000000 6 N 5.970036 5.179581 6.199131 3.086731 1.352415 7 N 7.663369 5.329628 5.656408 4.499089 2.188530 8 N 2.551467 5.245292 7.418375 2.767774 4.372235 9 N 9.342497 12.663218 13.171316 9.010969 10.137937 10 C 7.248496 5.844677 6.182428 4.066029 2.084225 11 C 6.630729 4.023482 5.252772 3.812406 1.343877 12 C 4.117055 2.997210 5.824924 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875195 2.438541 3.848910 15 C 3.698401 3.805327 5.595541 2.958522 5.056296 16 C 1.734964 4.217063 7.166453 2.939981 4.275573 17 C 1.718592 6.330207 9.533032 4.989458 5.950095 18 C 2.540229 6.337081 8.792238 4.087014 5.351438 19 C 8.188026 11.552844 12.274387 7.982236 9.146108 20 C 3.985085 7.619670 9.494320 4.760994 6.050208 21 C 4.700178 8.699620 10.843884 6.077243 7.035161 22 C 6.072749 9.922691 11.642634 6.961915 7.937255 23 C 6.758695 10.191707 11.229807 6.765847 7.979711 24 C 6.291631 9.292793 9.933297 5.614456 7.126080 25 C 4.977395 7.977509 8.994112 4.480388 6.112032 26 C 5.272502 2.370360 3.620481 2.359771 3.015004 27 C 6.427277 3.618835 2.345969 2.653305 3.658092 28 C 7.589749 4.070819 1.345819 4.036194 4.670663 29 C 7.834296 3.614143 2.349607 4.947248 5.142536 30 C 6.921647 2.343918 3.605512 4.796238 4.704777 31 C 5.608281 1.357258 4.059555 3.682649 3.676437 32 H 8.034946 6.918930 6.829400 4.790680 3.126245 33 H 6.814266 3.423957 5.054553 4.302647 2.133598 34 H 4.124317 4.773496 5.744496 0.976917 3.230545 35 H 2.846437 2.277197 6.219664 3.354741 4.118792 36 H 2.454007 7.243080 10.611571 6.052369 6.878290 37 H 4.423936 8.705061 11.367115 6.577028 7.286548 38 H 6.769692 10.780635 12.688295 7.981386 8.782702 39 H 7.115328 9.735577 9.776781 5.801525 7.451471 40 H 4.919001 7.365072 7.989483 3.635283 5.619808 41 H 6.570230 4.507461 2.584973 2.259646 3.776469 42 H 8.865949 4.503254 2.590041 5.990108 6.109926 43 H 7.357142 2.554438 4.505876 5.762696 5.431498 44 H 4.185135 2.295241 6.140509 3.358887 2.074062 45 H 3.535586 3.823143 6.767164 2.724137 2.043196 46 H 4.195038 4.643155 5.469556 2.620236 5.177937 47 H 3.434900 4.389691 6.570532 3.938311 5.960681 48 H 4.593038 3.474043 4.882177 3.364401 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426924 0.000000 9 N 9.144534 11.228517 7.628646 0.000000 10 C 1.317482 1.358406 5.731758 9.911938 0.000000 11 C 2.200812 1.319075 5.662717 11.307433 2.087384 12 C 2.438695 3.602768 3.364972 10.019717 3.476148 13 C 3.302531 4.417275 2.968438 10.002866 4.296658 14 C 4.614010 5.899768 2.476771 10.046215 5.732265 15 C 5.742558 6.936207 3.180527 10.374212 6.786779 16 C 4.724137 6.439212 1.300447 8.885829 5.993799 17 C 6.059942 8.063291 2.302774 7.749627 7.372296 18 C 5.255836 7.376188 1.381629 6.857401 6.558233 19 C 8.219250 10.361565 6.488545 1.157307 9.072164 20 C 5.629134 7.863260 2.467350 5.383863 6.848474 21 C 6.532256 8.778693 3.729622 4.825811 7.706394 22 C 7.247068 9.492209 4.874522 3.504984 8.312715 23 C 7.167489 9.375358 5.086739 2.591423 8.141084 24 C 6.351887 8.521038 4.254077 3.506078 7.329339 25 C 5.530252 7.726166 2.875816 4.827494 6.642084 26 C 4.028889 4.377162 4.428327 11.341602 4.662746 27 C 4.402965 4.488222 5.190649 11.520688 4.788671 28 C 5.485133 5.063757 6.536612 12.836566 5.635143 29 C 6.175038 5.519186 7.206667 13.918820 6.306765 30 C 5.915154 5.425264 6.682980 13.780664 6.211390 31 C 4.909181 4.872602 5.357297 12.556626 5.437322 32 H 2.098146 2.150840 6.352801 9.612519 1.081002 33 H 3.229708 2.145554 6.158299 12.254477 3.146472 34 H 3.240292 5.024770 1.926590 8.153873 4.379507 35 H 5.091813 6.134266 3.316792 10.937735 6.148444 36 H 6.934107 8.957807 3.345121 7.701197 8.231002 37 H 6.902201 9.100651 4.065598 5.629548 8.100216 38 H 8.074564 10.298466 5.830885 3.486540 9.107458 39 H 6.608543 8.667062 4.894249 3.488626 7.466288 40 H 5.125078 7.217554 2.531501 5.640639 6.215367 41 H 4.196922 4.556763 4.942400 10.723178 4.594479 42 H 7.120808 6.243620 8.279354 14.921382 7.130506 43 H 6.708271 6.092769 7.438250 14.686555 6.977201 44 H 3.264804 3.956937 4.075651 10.947805 4.120873 45 H 2.523654 4.182059 2.755781 9.192146 3.748613 46 H 5.638684 6.963326 3.005659 9.656869 6.667032 47 H 6.640033 7.924738 3.473640 10.551811 7.746003 48 H 6.091839 6.952068 4.187241 11.338767 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544830 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535140 0.000000 16 C 5.461461 2.976648 2.526550 1.506891 2.481698 17 C 7.237818 4.808620 4.825703 3.916773 4.665466 18 C 6.683499 4.390947 4.276056 3.673053 4.351098 19 C 10.353779 8.949656 8.925088 8.920532 9.277439 20 C 7.387532 5.362552 5.286354 4.937424 5.489189 21 C 8.365344 6.396179 6.523590 6.143402 6.775222 22 C 9.237217 7.470426 7.587984 7.340622 7.892496 23 C 9.237449 7.659382 7.622368 7.539138 7.942401 24 C 8.361415 6.822415 6.598021 6.600067 6.885369 25 C 7.393902 5.630940 5.346563 5.240364 5.574667 26 C 3.312229 2.515427 1.525467 2.537262 2.998428 27 C 3.733250 3.583268 2.536151 3.621079 3.663093 28 C 4.392391 4.718427 3.805988 4.763875 4.652947 29 C 4.696462 5.075806 4.348174 5.118550 5.093229 30 C 4.363308 4.385911 3.844229 4.417131 4.635800 31 C 3.673413 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222110 6.635886 7.636985 33 H 1.080384 2.861607 3.594193 4.875566 5.920571 34 H 4.389708 2.661079 1.930697 2.485964 3.081550 35 H 4.913538 2.739264 2.163947 1.091797 2.153540 36 H 8.161026 5.769735 5.885199 4.952578 5.662050 37 H 8.606914 6.548162 6.812002 6.305731 7.047752 38 H 10.069817 8.328688 8.547197 8.269702 8.869812 39 H 8.610347 7.278921 6.940000 7.076453 7.228386 40 H 6.852197 5.148986 4.634729 4.618821 4.803931 41 H 4.024877 3.829147 2.732845 3.865115 3.816761 42 H 5.526592 6.122711 5.430972 6.168528 6.056249 43 H 5.006318 5.062279 4.689683 5.088594 5.346709 44 H 2.723275 1.089737 2.184723 2.814958 4.226704 45 H 3.298488 1.089316 2.176824 2.736654 4.182303 46 H 6.074391 4.221433 2.782924 2.168994 1.091234 47 H 6.848076 4.711419 3.512070 2.171571 1.091891 48 H 5.883470 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027361 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418970 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933569 3.763131 2.452425 2.418817 25 C 4.160554 3.753882 2.487069 3.717790 1.398217 26 C 3.869708 6.254543 5.763082 10.292237 6.769294 27 C 4.877805 7.244397 6.563976 10.535787 7.381046 28 C 6.127382 8.531598 7.912612 11.871849 8.758437 29 C 6.575980 8.989107 8.555117 12.914867 9.551435 30 C 5.869777 8.217959 7.963215 12.726333 9.094279 31 C 4.530914 6.860411 6.611952 11.482051 7.765374 32 H 6.778999 7.973395 7.071294 8.866935 7.150470 33 H 5.740634 7.649352 7.230125 11.270888 8.083599 34 H 2.445983 4.195743 3.181159 7.097615 3.785459 35 H 2.120252 4.266506 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597062 2.932590 37 H 4.820582 2.742205 2.723909 4.581780 2.158159 38 H 6.859232 5.066610 4.644428 2.672500 3.401540 39 H 6.184054 5.870711 4.631896 2.673261 3.401412 40 H 3.783515 4.021947 2.686500 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781187 6.924263 42 H 7.639224 10.054426 9.630717 13.933063 10.621332 43 H 6.510207 8.773481 8.659130 13.614190 9.865133 44 H 3.389482 5.162138 5.012133 9.861819 6.124746 45 H 2.567875 3.954240 3.546384 8.108524 4.479402 46 H 2.769447 4.792790 4.198937 8.597060 5.102482 47 H 2.685320 4.465119 4.391718 9.445824 5.586989 48 H 3.436884 5.698998 5.407390 10.257704 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033763 9.073281 9.029013 7.928281 6.721085 27 C 8.705544 9.613103 9.370694 8.156635 7.073604 28 C 10.085662 10.994643 10.729911 9.494996 8.434892 29 C 10.841078 11.849021 11.710620 10.531150 9.390533 30 C 10.317570 11.424324 11.447892 10.363338 9.135168 31 C 8.963790 10.093216 10.176067 9.142634 7.883921 32 H 7.917686 8.355781 8.079516 7.322127 6.826754 33 H 9.088007 10.045264 10.103822 9.211450 8.163338 34 H 5.109450 5.999494 5.842554 4.729581 3.542755 35 H 6.797251 8.065734 8.394293 7.543097 6.170722 36 H 2.929119 4.246176 5.260306 5.270952 4.274993 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267684 9.061000 8.686967 7.420031 6.437890 42 H 11.917863 12.915105 12.748392 11.548534 10.429318 43 H 11.041032 12.199875 12.307101 11.269298 10.008653 44 H 7.079142 8.231542 8.542493 7.773710 6.544860 45 H 5.410635 6.504507 6.799891 6.087545 4.905425 46 H 6.455640 7.444963 7.325059 6.171696 4.940294 47 H 6.781547 7.939885 8.095300 7.133398 5.819723 48 H 7.837394 8.942277 8.944815 7.837676 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621142 6.441420 7.202623 7.212411 33 H 3.159426 3.675126 4.079821 4.074783 3.605334 34 H 3.200655 3.616968 4.999442 5.880499 5.636458 35 H 2.761893 4.036653 4.988417 5.045194 4.093229 36 H 7.308961 8.319970 9.601900 10.029281 9.214235 37 H 8.332910 9.145070 10.510835 11.152251 10.504619 38 H 10.048661 10.634179 12.017432 12.841747 12.370578 39 H 8.152616 8.197144 9.483167 10.611986 10.585480 40 H 5.907140 6.143115 7.482458 8.487881 8.324960 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737682 3.984993 4.916942 4.971734 4.037022 45 H 3.460847 4.488792 5.708102 6.128455 5.422336 46 H 3.319671 3.649364 4.728940 5.435005 5.218835 47 H 4.008405 4.724712 5.634927 5.958566 5.406881 48 H 2.672291 3.194742 3.928182 4.238168 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010013 4.969375 0.000000 35 H 2.826932 7.126642 4.785357 3.487392 0.000000 36 H 7.859426 8.783177 8.577355 5.236168 5.210872 37 H 9.129078 8.378699 9.263208 5.637346 6.806608 38 H 11.024116 9.108196 10.880978 7.021744 8.932111 39 H 9.440409 7.369284 9.486313 5.014765 8.081945 40 H 7.132145 6.466968 7.583454 2.759773 5.632376 41 H 3.363346 5.283847 4.234946 3.181684 4.520642 42 H 3.383818 7.982228 4.839164 6.933178 6.051497 43 H 2.132395 7.998790 4.107307 6.554534 4.561651 44 H 2.797583 5.158134 2.682908 3.643482 2.564174 45 H 4.097905 4.599051 3.786460 2.557942 3.027841 46 H 4.243005 7.410246 6.252572 2.657545 3.060027 47 H 4.430192 8.593113 6.840826 3.887162 2.515057 48 H 3.071196 7.888898 5.748347 3.758134 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.708755 2.456378 0.000000 39 H 6.282462 4.951335 4.297472 0.000000 40 H 4.744071 4.291924 4.950758 2.470610 0.000000 41 H 8.223418 8.818502 10.104414 7.357880 5.461451 42 H 11.090582 12.234532 13.912998 11.588437 9.506450 43 H 9.720787 11.144187 13.114218 11.544351 9.240917 44 H 6.057818 7.089645 9.035780 8.288359 6.108154 45 H 4.862729 5.513333 7.320641 6.657533 4.598264 46 H 5.800488 6.886177 8.469151 6.398756 4.061202 47 H 5.352210 6.962549 8.868306 7.552917 5.162293 48 H 6.692202 8.111077 9.929700 8.105327 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970750 4.510912 0.000000 45 H 4.571641 7.186169 6.067954 1.770419 0.000000 46 H 3.490855 6.388979 6.052358 4.763451 4.409806 47 H 4.893712 6.871963 5.985339 4.911936 4.828098 48 H 3.557468 5.133461 4.547525 4.419069 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715749859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000042 0.000008 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000000486 0.000000040 2 9 0.000000343 0.000000853 0.000000504 3 9 -0.000000249 0.000000560 0.000000053 4 8 -0.000000132 0.000000020 -0.000000068 5 7 0.000000595 -0.000000201 0.000000441 6 7 0.000000682 -0.000000449 0.000000163 7 7 0.000000697 -0.000000410 0.000000398 8 7 -0.000000285 -0.000000085 -0.000000110 9 7 -0.000000671 -0.000001699 -0.000001094 10 6 0.000000561 -0.000000646 0.000000681 11 6 0.000000687 0.000000176 0.000000597 12 6 0.000000336 0.000000089 0.000000408 13 6 0.000000205 0.000000405 0.000000196 14 6 0.000000010 0.000000525 0.000000205 15 6 -0.000000364 0.000000635 -0.000000154 16 6 -0.000000303 0.000000381 0.000000003 17 6 -0.000000167 0.000000132 0.000000001 18 6 -0.000000071 -0.000000189 -0.000000352 19 6 0.000000002 -0.000001771 -0.000000386 20 6 -0.000000231 -0.000000512 -0.000000218 21 6 -0.000000166 -0.000000702 -0.000000414 22 6 -0.000000449 -0.000000931 -0.000000529 23 6 -0.000000479 -0.000001127 -0.000000743 24 6 -0.000000493 -0.000000906 -0.000000892 25 6 -0.000000333 -0.000000682 -0.000000490 26 6 0.000000089 0.000000522 0.000000155 27 6 -0.000000033 0.000000393 0.000000036 28 6 0.000000127 0.000000497 0.000000202 29 6 0.000000096 0.000000969 0.000000241 30 6 0.000000208 0.000001053 0.000000430 31 6 0.000000084 0.000000852 0.000000576 32 1 0.000000717 -0.000000831 0.000000316 33 1 0.000000720 0.000000217 0.000000625 34 1 -0.000000149 -0.000000056 -0.000000083 35 1 -0.000000045 0.000000762 0.000000164 36 1 -0.000000085 0.000000017 -0.000000075 37 1 -0.000000074 -0.000000620 -0.000000209 38 1 -0.000000184 -0.000001228 -0.000000430 39 1 -0.000000469 -0.000001105 -0.000000752 40 1 -0.000000406 -0.000000497 -0.000000482 41 1 -0.000000181 0.000000215 -0.000000072 42 1 0.000000101 0.000001072 0.000000378 43 1 0.000000290 0.000001278 0.000000612 44 1 0.000000484 0.000000340 0.000000440 45 1 0.000000360 0.000000043 0.000000312 46 1 -0.000000562 0.000000492 -0.000000312 47 1 -0.000000530 0.000000825 -0.000000213 48 1 -0.000000386 0.000000841 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000065 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 4.50D-11 DEPred=-3.34D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.92360609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Quartic linear search produced a step of -0.82318. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 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D102 0.01458 -0.00000 -0.00000 0.00000 -0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.736141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926612 6.672203 2 9 0 -1.993576 10.817240 2.821830 3 9 0 2.363541 9.382179 -0.058463 4 8 0 1.085032 8.419792 4.465499 5 7 0 1.126390 11.195090 5.090712 6 7 0 2.138375 10.916540 5.943544 7 7 0 2.709304 12.614148 4.570784 8 7 0 -0.491441 7.381725 6.489787 9 7 0 3.767684 4.254615 11.992267 10 6 0 3.059556 11.790709 5.592811 11 6 0 1.488249 12.206443 4.283105 12 6 0 -0.102289 10.427909 5.114146 13 6 0 -0.055352 9.191508 4.177613 14 6 0 -1.350358 8.337798 4.372577 15 6 0 -1.366093 7.115840 3.443477 16 6 0 -1.476984 7.878977 5.802321 17 6 0 -2.193304 7.229912 8.033607 18 6 0 -0.873913 7.013871 7.765442 19 6 0 2.984731 4.723050 11.280288 20 6 0 0.121512 6.431386 8.682721 21 6 0 -0.114406 6.372619 10.060454 22 6 0 0.817947 5.811151 10.914694 23 6 0 2.013821 5.303012 10.398434 24 6 0 2.264751 5.363709 9.025165 25 6 0 1.323237 5.924349 8.178952 26 6 0 0.067497 9.650290 2.727966 27 6 0 1.176737 9.297962 1.963412 28 6 0 1.279855 9.738285 0.655710 29 6 0 0.315433 10.527902 0.056546 30 6 0 -0.796426 10.886759 0.807890 31 6 0 -0.896778 10.445713 2.113909 32 1 0 4.015561 11.841473 6.094850 33 1 0 0.838730 12.610035 3.519908 34 1 0 0.919199 7.979471 5.321643 35 1 0 -2.207796 8.972044 4.139015 36 1 0 -2.743520 7.004446 8.934298 37 1 0 -1.027630 6.783527 10.475239 38 1 0 0.628494 5.771625 11.980927 39 1 0 3.192421 4.969888 8.626562 40 1 0 1.512504 5.966287 7.113624 41 1 0 1.953120 8.681990 2.395794 42 1 0 0.435095 10.851223 -0.970228 43 1 0 -1.586104 11.502910 0.395108 44 1 0 -0.929103 11.081861 4.838012 45 1 0 -0.242571 10.104488 6.144840 46 1 0 -0.482458 6.499385 3.616583 47 1 0 -2.255730 6.510059 3.627331 48 1 0 -1.374938 7.425206 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914157 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479493 3.876182 5.597427 2.845150 0.000000 6 N 5.970040 5.179574 6.199117 3.086729 1.352415 7 N 7.663362 5.329615 5.656421 4.499107 2.188530 8 N 2.551466 5.245291 7.418376 2.767777 4.372247 9 N 9.342499 12.663218 13.171318 9.010968 10.137953 10 C 7.248497 5.844666 6.182422 4.066037 2.084225 11 C 6.630718 4.023470 5.252790 3.812423 1.343877 12 C 4.117046 2.997209 5.824925 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848911 15 C 3.698407 3.805331 5.595538 2.958519 5.056297 16 C 1.734963 4.217059 7.166452 2.939983 4.275576 17 C 1.718592 6.330201 9.533031 4.989458 5.950096 18 C 2.540229 6.337078 8.792239 4.087016 5.351447 19 C 8.188028 11.552844 12.274389 7.982237 9.146124 20 C 3.985085 7.619669 9.494323 4.760996 6.050221 21 C 4.700176 8.699634 10.843899 6.077260 7.035207 22 C 6.072748 9.922703 11.642648 6.961929 7.937298 23 C 6.758697 10.191706 11.229809 6.765847 7.979726 24 C 6.291634 9.292778 9.933285 5.614440 7.126064 25 C 4.977398 7.977493 8.994100 4.480369 6.112011 26 C 5.272499 2.370360 3.620481 2.359772 3.015000 27 C 6.427274 3.618835 2.345969 2.653306 3.658091 28 C 7.589746 4.070819 1.345819 4.036195 4.670661 29 C 7.834291 3.614143 2.349607 4.947249 5.142530 30 C 6.921641 2.343918 3.605512 4.796239 4.704769 31 C 5.608275 1.357258 4.059555 3.682649 3.676429 32 H 8.034951 6.918919 6.829389 4.790687 3.126245 33 H 6.814248 3.423943 5.054586 4.302667 2.133599 34 H 4.124317 4.773495 5.744498 0.976916 3.230551 35 H 2.846437 2.277195 6.219658 3.354741 4.118793 36 H 2.454006 7.243072 10.611571 6.052369 6.878289 37 H 4.423932 8.705088 11.367141 6.577056 7.286619 38 H 6.769690 10.780656 12.688317 7.981407 8.782763 39 H 7.115332 9.735553 9.776758 5.801497 7.451433 40 H 4.919006 7.365041 7.989456 3.635242 5.619754 41 H 6.570230 4.507461 2.584973 2.259647 3.776471 42 H 8.865944 4.503254 2.590041 5.990109 6.109920 43 H 7.357135 2.554438 4.505876 5.762696 5.431489 44 H 4.185119 2.295239 6.140513 3.358886 2.074062 45 H 3.535582 3.823144 6.767164 2.724135 2.043197 46 H 4.195037 4.643164 5.469567 2.620238 5.177942 47 H 3.434912 4.389689 6.570526 3.938312 5.960683 48 H 4.593047 3.474053 4.882164 3.364390 5.265402 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439508 6.426942 0.000000 9 N 9.144558 11.228551 7.628647 0.000000 10 C 1.317482 1.358406 5.731779 9.911973 0.000000 11 C 2.200812 1.319075 5.662731 11.307456 2.087384 12 C 2.438696 3.602768 3.364976 10.019720 3.476148 13 C 3.302528 4.417281 2.968440 10.002866 4.296660 14 C 4.614012 5.899772 2.476770 10.046213 5.732269 15 C 5.742557 6.936214 3.180521 10.374202 6.786782 16 C 4.724146 6.439218 1.300447 8.885829 5.993809 17 C 6.059954 8.063294 2.302774 7.749629 7.372306 18 C 5.255856 7.376204 1.381629 6.857402 6.558254 19 C 8.219274 10.361598 6.488546 1.157307 9.072199 20 C 5.629159 7.863284 2.467350 5.383864 6.848502 21 C 6.532319 8.778753 3.729627 4.825812 7.706463 22 C 7.247127 9.492270 4.874526 3.504984 8.312783 23 C 7.167514 9.375389 5.086739 2.591423 8.141118 24 C 6.351873 8.521033 4.254072 3.506079 7.329332 25 C 5.530232 7.726155 2.875809 4.827494 6.642071 26 C 4.028879 4.377164 4.428328 11.341603 4.662740 27 C 4.402953 4.488233 5.190650 11.520689 4.788667 28 C 5.485119 5.063764 6.536613 12.836567 5.635134 29 C 6.175022 5.519183 7.206667 13.918821 6.306752 30 C 5.915140 5.425253 6.682980 13.780664 6.211375 31 C 4.909169 4.872594 5.357297 12.556626 5.437311 32 H 2.098147 2.150840 6.352826 9.612564 1.081002 33 H 3.229708 2.145554 6.158309 12.254496 3.146472 34 H 3.240297 5.024788 1.926594 8.153873 4.379520 35 H 5.091817 6.134266 3.316793 10.937736 6.148446 36 H 6.934118 8.957806 3.345121 7.701202 8.231011 37 H 6.902292 9.100736 4.065608 5.629547 8.100312 38 H 8.074644 10.298548 5.830891 3.486540 9.107550 39 H 6.608499 8.667032 4.894242 3.488626 7.466251 40 H 5.125017 7.217507 2.531488 5.640640 6.215314 41 H 4.196911 4.556782 4.942402 10.723179 4.594481 42 H 7.120792 6.243616 8.279354 14.921383 7.130492 43 H 6.708257 6.092753 7.438250 14.686556 6.977184 44 H 3.264806 3.956933 4.075649 10.947806 4.120872 45 H 2.523659 4.182058 2.755787 9.192146 3.748615 46 H 5.638685 6.963344 3.005645 9.656852 6.667042 47 H 6.640036 7.924744 3.473639 10.551810 7.746008 48 H 6.091829 6.952068 4.187233 11.338753 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799178 2.544831 1.563289 0.000000 15 C 5.896311 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976647 2.526550 1.506890 2.481697 17 C 7.237815 4.808615 4.825701 3.916773 4.665467 18 C 6.683508 4.390948 4.276057 3.673052 4.351094 19 C 10.353801 8.949659 8.925089 8.920531 9.277431 20 C 7.387548 5.362556 5.286355 4.937423 5.489182 21 C 8.365391 6.396209 6.523607 6.143407 6.775211 22 C 9.237263 7.470451 7.587998 7.340625 7.892485 23 C 9.237469 7.659386 7.622368 7.539136 7.942392 24 C 8.361405 6.822395 6.598006 6.600060 6.885364 25 C 7.393886 5.630915 5.346545 5.240356 5.574663 26 C 3.312236 2.515427 1.525467 2.537262 2.998429 27 C 3.733266 3.583269 2.536151 3.621078 3.663091 28 C 4.392405 4.718427 3.805988 4.763873 4.652946 29 C 4.696466 5.075806 4.348174 5.118548 5.093231 30 C 4.363303 4.385910 3.844229 4.417130 4.635803 31 C 3.673409 3.103700 2.557324 3.122599 3.616085 32 H 3.130963 4.462805 5.222111 6.635891 7.636988 33 H 1.080384 2.861606 3.594202 4.875568 5.920581 34 H 4.389723 2.661079 1.930696 2.485963 3.081546 35 H 4.913537 2.739267 2.163948 1.091797 2.153539 36 H 8.161019 5.769728 5.885197 4.952578 5.662052 37 H 8.606984 6.548212 6.812033 6.305742 7.047742 38 H 10.069882 8.328727 8.547219 8.269708 8.869799 39 H 8.610316 7.278885 6.939975 7.076442 7.228383 40 H 6.852150 5.148935 4.634693 4.618807 4.803933 41 H 4.024899 3.829148 2.732845 3.865114 3.816758 42 H 5.526595 6.122711 5.430972 6.168527 6.056250 43 H 5.006308 5.062278 4.689683 5.088593 5.346714 44 H 2.723269 1.089737 2.184721 2.814955 4.226703 45 H 3.298486 1.089316 2.176825 2.736659 4.182306 46 H 6.074408 4.221436 2.782929 2.168995 1.091234 47 H 6.848081 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244815 2.833993 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402406 3.771832 2.452056 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542010 4.933575 3.763131 2.452426 2.418817 25 C 4.160550 3.753889 2.487070 3.717791 1.398217 26 C 3.869707 6.254541 5.763082 10.292237 6.769296 27 C 4.877805 7.244397 6.563977 10.535789 7.381048 28 C 6.127381 8.531596 7.912612 11.871851 8.758438 29 C 6.575978 8.989104 8.555117 12.914869 9.551436 30 C 5.869775 8.217955 7.963215 12.726333 9.094279 31 C 4.530912 6.860407 6.611951 11.482051 7.765374 32 H 6.779012 7.973411 7.071321 8.866979 7.150505 33 H 5.740632 7.649342 7.230128 11.270907 8.083609 34 H 2.445985 4.195743 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597067 2.932592 37 H 4.820590 2.742193 2.723910 4.581780 2.158159 38 H 6.859237 5.066604 4.644428 2.672500 3.401540 39 H 6.184050 5.870719 4.631897 2.673262 3.401413 40 H 3.783508 4.021956 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293477 9.781189 6.924265 42 H 7.639223 10.054423 9.630717 13.933065 10.621333 43 H 6.510204 8.773476 8.659128 13.614190 9.865132 44 H 3.389474 5.162126 5.012129 9.861820 6.124745 45 H 2.567878 3.954237 3.546386 8.108525 4.479405 46 H 2.769442 4.792783 4.198924 8.597043 5.102466 47 H 2.685324 4.465127 4.391720 9.445824 5.586988 48 H 3.436884 5.699000 5.407385 10.257690 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029013 7.928267 6.721069 27 C 8.705560 9.613117 9.370696 8.156622 7.073590 28 C 10.085677 10.994657 10.729913 9.494984 8.434878 29 C 10.841093 11.849034 11.710621 10.531137 9.390519 30 C 10.317584 11.424336 11.447893 10.363324 9.135153 31 C 8.963804 10.093229 10.176066 9.142620 7.883905 32 H 7.917765 8.355861 8.079559 7.322125 6.826745 33 H 9.088046 10.045303 10.103838 9.211440 8.163322 34 H 5.109466 5.999506 5.842554 4.729566 3.542737 35 H 6.797260 8.065742 8.394295 7.543092 6.170716 36 H 2.929108 4.246170 5.260310 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061014 8.686969 7.420018 6.437876 42 H 11.917877 12.915118 12.748393 11.548521 10.429304 43 H 11.041046 12.199888 12.307101 11.269284 10.008638 44 H 7.079166 8.231563 8.542494 7.773688 6.544833 45 H 5.410666 6.504533 6.799893 6.087522 4.905397 46 H 6.455619 7.444941 7.325041 6.171684 4.940285 47 H 6.781536 7.939875 8.095299 7.133406 5.819735 48 H 7.837384 8.942265 8.944802 7.837664 6.554622 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621134 6.441406 7.202605 7.212394 33 H 3.159440 3.675154 4.079849 4.074800 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308958 8.319969 9.601898 10.029278 9.214230 37 H 8.332939 9.145098 10.510862 11.152278 10.504646 38 H 10.048683 10.634201 12.017453 12.841768 12.370599 39 H 8.152591 8.197120 9.483143 10.611962 10.585456 40 H 5.907107 6.143084 7.482429 8.487853 8.324931 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708102 6.128455 5.422336 46 H 3.319682 3.649374 4.728952 5.435019 5.218848 47 H 4.008403 4.724708 5.634922 5.958561 5.406877 48 H 2.672288 3.194731 3.928172 4.238165 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010026 4.969391 0.000000 35 H 2.826928 7.126646 4.785352 3.487393 0.000000 36 H 7.859420 8.783192 8.577340 5.236168 5.210872 37 H 9.129106 8.378806 9.263267 5.637373 6.806624 38 H 11.024137 9.108302 10.881033 7.021762 8.932122 39 H 9.440384 7.369247 9.486286 5.014740 8.081935 40 H 7.132114 6.466915 7.583413 2.759731 5.632363 41 H 3.363346 5.283844 4.234978 3.181685 4.520638 42 H 3.383818 7.982209 4.839180 6.933178 6.051492 43 H 2.132396 7.998770 4.107301 6.554534 4.561647 44 H 2.797583 5.158134 2.682899 3.643480 2.564173 45 H 4.097905 4.599054 3.786456 2.557940 3.027850 46 H 4.243017 7.410255 6.252593 2.657541 3.060027 47 H 4.430189 8.593120 6.840829 3.887163 2.515053 48 H 3.071200 7.888890 5.748355 3.758124 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818529 10.104436 7.357855 5.461419 42 H 11.090578 12.234559 13.913020 11.588414 9.506423 43 H 9.720780 11.144214 13.114239 11.544328 9.240888 44 H 6.057803 7.089690 9.035814 8.288322 6.108105 45 H 4.862724 5.513388 7.320680 6.657494 4.598210 46 H 5.800481 6.886154 8.469126 6.398749 4.061203 47 H 5.352220 6.962533 8.868291 7.552932 5.162317 48 H 6.692206 8.111070 9.929687 8.105314 5.719423 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510912 0.000000 45 H 4.571641 7.186170 6.067955 1.770419 0.000000 46 H 3.490863 6.388993 6.052371 4.763451 4.409807 47 H 4.893709 6.871958 5.985335 4.911931 4.828103 48 H 3.557453 5.133459 4.547532 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713686945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000014 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000046 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2037 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2202 1117. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 0.000000505 0.000000132 2 9 0.000000329 0.000000941 0.000000541 3 9 -0.000000135 0.000000506 0.000000034 4 8 0.000000001 0.000000050 -0.000000092 5 7 0.000000551 0.000000086 0.000000422 6 7 0.000000540 -0.000000580 0.000000492 7 7 0.000000708 -0.000000417 0.000000573 8 7 -0.000000193 0.000000128 -0.000000186 9 7 -0.000000413 -0.000001834 -0.000000843 10 6 0.000000678 -0.000000458 0.000000283 11 6 0.000000685 -0.000000035 0.000000419 12 6 0.000000358 0.000000166 0.000000301 13 6 -0.000000070 0.000000151 0.000000181 14 6 -0.000000074 0.000000563 0.000000010 15 6 -0.000000433 0.000000691 -0.000000146 16 6 0.000000118 0.000000191 0.000000150 17 6 -0.000000159 -0.000000081 -0.000000119 18 6 -0.000000187 -0.000000031 -0.000000260 19 6 -0.000000678 -0.000001407 -0.000001033 20 6 -0.000000248 -0.000000543 -0.000000346 21 6 -0.000000115 -0.000000601 -0.000000219 22 6 -0.000000193 -0.000001112 -0.000000532 23 6 -0.000000254 -0.000001226 -0.000000596 24 6 -0.000000394 -0.000000984 -0.000000484 25 6 -0.000000376 -0.000000789 -0.000000549 26 6 0.000000073 0.000000492 0.000000217 27 6 0.000000030 0.000000415 0.000000061 28 6 -0.000000080 0.000000692 0.000000085 29 6 0.000000116 0.000000886 0.000000384 30 6 0.000000218 0.000001020 0.000000488 31 6 0.000000112 0.000000884 0.000000286 32 1 0.000000698 -0.000000895 0.000000362 33 1 0.000000744 0.000000230 0.000000730 34 1 -0.000000188 -0.000000097 -0.000000127 35 1 0.000000051 0.000000768 0.000000239 36 1 -0.000000133 0.000000029 -0.000000077 37 1 -0.000000068 -0.000000590 -0.000000233 38 1 -0.000000201 -0.000001165 -0.000000503 39 1 -0.000000562 -0.000001086 -0.000000781 40 1 -0.000000408 -0.000000487 -0.000000495 41 1 -0.000000145 0.000000175 -0.000000064 42 1 0.000000100 0.000001070 0.000000396 43 1 0.000000326 0.000001241 0.000000626 44 1 0.000000487 0.000000391 0.000000544 45 1 0.000000350 -0.000000061 0.000000301 46 1 -0.000000490 0.000000484 -0.000000307 47 1 -0.000000494 0.000000851 -0.000000166 48 1 -0.000000414 0.000000872 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000046 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.77D-11 DEPred=-1.74D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.16924388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000015 0.000004 NO Predicted change in Energy=-8.217570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926579 6.672191 2 9 0 -1.993573 10.817250 2.821836 3 9 0 2.363532 9.382179 -0.058468 4 8 0 1.085028 8.419787 4.465494 5 7 0 1.126398 11.195081 5.090715 6 7 0 2.138383 10.916524 5.943546 7 7 0 2.709319 12.614128 4.570784 8 7 0 -0.491440 7.381729 6.489787 9 7 0 3.767690 4.254649 11.992282 10 6 0 3.059568 11.790688 5.592811 11 6 0 1.488261 12.206431 4.283107 12 6 0 -0.102284 10.427905 5.114149 13 6 0 -0.055353 9.191506 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366106 7.115848 3.443470 16 6 0 -1.476986 7.878971 5.802319 17 6 0 -2.193312 7.229880 8.033595 18 6 0 -0.873916 7.013861 7.765437 19 6 0 2.984736 4.723077 11.280299 20 6 0 0.121513 6.431385 8.682720 21 6 0 -0.114410 6.372617 10.060452 22 6 0 0.817944 5.811157 10.914696 23 6 0 2.013824 5.303029 10.398441 24 6 0 2.264760 5.363727 9.025173 25 6 0 1.323243 5.924359 8.178956 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297962 1.963409 28 6 0 1.279850 9.738288 0.655708 29 6 0 0.315429 10.527909 0.056548 30 6 0 -0.796427 10.886769 0.807895 31 6 0 -0.896779 10.445721 2.113912 32 1 0 4.015574 11.841445 6.094848 33 1 0 0.838744 12.610028 3.519912 34 1 0 0.919197 7.979468 5.321640 35 1 0 -2.207798 8.972053 4.139022 36 1 0 -2.743529 7.004399 8.934281 37 1 0 -1.027639 6.783519 10.475233 38 1 0 0.628487 5.771631 11.980928 39 1 0 3.192434 4.969915 8.626573 40 1 0 1.512515 5.966298 7.113629 41 1 0 1.953113 8.681985 2.395788 42 1 0 0.435090 10.851232 -0.970226 43 1 0 -1.586103 11.502924 0.395115 44 1 0 -0.929096 11.081862 4.838019 45 1 0 -0.242566 10.104481 6.144842 46 1 0 -0.482469 6.499393 3.616563 47 1 0 -2.255741 6.510066 3.627329 48 1 0 -1.374960 7.425220 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479515 3.876182 5.597428 2.845149 0.000000 6 N 5.970061 5.179574 6.199119 3.086729 1.352415 7 N 7.663385 5.329614 5.656416 4.499101 2.188530 8 N 2.551467 5.245291 7.418376 2.767775 4.372237 9 N 9.342498 12.663213 13.171324 9.010970 10.137930 10 C 7.248519 5.844666 6.182421 4.066033 2.084225 11 C 6.630741 4.023470 5.252787 3.812419 1.343877 12 C 4.117068 2.997209 5.824926 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875193 2.438540 3.848910 15 C 3.698392 3.805328 5.595536 2.958522 5.056297 16 C 1.734964 4.217063 7.166452 2.939983 4.275578 17 C 1.718592 6.330210 9.533032 4.989463 5.950112 18 C 2.540229 6.337081 8.792240 4.087018 5.351448 19 C 8.188027 11.552840 12.274394 7.982238 9.146103 20 C 3.985085 7.619669 9.494325 4.760997 6.050214 21 C 4.700176 8.699631 10.843902 6.077262 7.035201 22 C 6.072747 9.922700 11.642652 6.961931 7.937287 23 C 6.758696 10.191703 11.229813 6.765848 7.979709 24 C 6.291634 9.292777 9.933289 5.614440 7.126044 25 C 4.977399 7.977493 8.994102 4.480369 6.111996 26 C 5.272505 2.370360 3.620481 2.359771 3.015001 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670662 29 C 7.834296 3.614143 2.349607 4.947249 5.142532 30 C 6.921648 2.343918 3.605512 4.796239 4.704770 31 C 5.608284 1.357258 4.059555 3.682649 3.676431 32 H 8.034972 6.918919 6.829387 4.790683 3.126245 33 H 6.814271 3.423943 5.054582 4.302663 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277197 6.219661 3.354741 4.118791 36 H 2.454006 7.243083 10.611571 6.052374 6.878310 37 H 4.423931 8.705085 11.367143 6.577059 7.286617 38 H 6.769689 10.780651 12.688321 7.981410 8.782753 39 H 7.115332 9.735552 9.776763 5.801496 7.451408 40 H 4.919008 7.365044 7.989458 3.635239 5.619736 41 H 6.570231 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109923 43 H 7.357143 2.554438 4.505876 5.762696 5.431491 44 H 4.185143 2.295240 6.140514 3.358887 2.074062 45 H 3.535606 3.823145 6.767164 2.724134 2.043197 46 H 4.195027 4.643158 5.469555 2.620237 5.177940 47 H 3.434886 4.389691 6.570527 3.938311 5.960682 48 H 4.593030 3.474046 4.882169 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426931 0.000000 9 N 9.144530 11.228520 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911940 0.000000 11 C 2.200812 1.319075 5.662721 11.307431 2.087384 12 C 2.438696 3.602767 3.364968 10.019705 3.476148 13 C 3.302528 4.417278 2.968437 10.002864 4.296658 14 C 4.614011 5.899769 2.476772 10.046217 5.732267 15 C 5.742558 6.936211 3.180531 10.374223 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059970 8.063311 2.302774 7.749628 7.372323 18 C 5.255855 7.376203 1.381629 6.857402 6.558253 19 C 8.219248 10.361570 6.488547 1.157307 9.072169 20 C 5.629148 7.863274 2.467351 5.383864 6.848492 21 C 6.532311 8.778745 3.729626 4.825811 7.706456 22 C 7.247114 9.492257 4.874526 3.504984 8.312769 23 C 7.167492 9.375366 5.086740 2.591423 8.141093 24 C 6.351846 8.521005 4.254075 3.506078 7.329301 25 C 5.530211 7.726133 2.875812 4.827494 6.642048 26 C 4.028880 4.377161 4.428327 11.341602 4.662739 27 C 4.402955 4.488228 5.190650 11.520692 4.788665 28 C 5.485121 5.063760 6.536613 12.836571 5.635134 29 C 6.175025 5.519181 7.206667 13.918823 6.306752 30 C 5.915142 5.425252 6.682980 13.780663 6.211376 31 C 4.909171 4.872592 5.357296 12.556624 5.437311 32 H 2.098146 2.150840 6.352812 9.612525 1.081002 33 H 3.229708 2.145554 6.158300 12.254474 3.146472 34 H 3.240291 5.024779 1.926592 8.153873 4.379512 35 H 5.091814 6.134263 3.316792 10.937735 6.148443 36 H 6.934139 8.957830 3.345121 7.701199 8.231034 37 H 6.902291 9.100736 4.065606 5.629546 8.100312 38 H 8.074633 10.298537 5.830890 3.486539 9.107538 39 H 6.608466 8.666996 4.894245 3.488627 7.466212 40 H 5.124992 7.217482 2.531493 5.640639 6.215286 41 H 4.196913 4.556776 4.942401 10.723184 4.594479 42 H 7.120795 6.243614 8.279354 14.921385 7.130492 43 H 6.708260 6.092753 7.438250 14.686554 6.977185 44 H 3.264806 3.956934 4.075643 10.947790 4.120872 45 H 2.523658 4.182059 2.755776 9.192129 3.748616 46 H 5.638685 6.963335 3.005663 9.656882 6.667037 47 H 6.640035 7.924741 3.473646 10.551827 7.746006 48 H 6.091834 6.952067 4.187244 11.338778 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237832 4.808630 4.825707 3.916773 4.665461 18 C 6.683509 4.390950 4.276058 3.673053 4.351098 19 C 10.353778 8.949646 8.925087 8.920534 9.277449 20 C 7.387540 5.362551 5.286355 4.937425 5.489193 21 C 8.365385 6.396204 6.523606 6.143407 6.775219 22 C 9.237252 7.470443 7.587998 7.340626 7.892497 23 C 9.237451 7.659374 7.622367 7.539140 7.942410 24 C 8.361384 6.822382 6.598005 6.600066 6.885385 25 C 7.393870 5.630906 5.346545 5.240361 5.574682 26 C 3.312233 2.515428 1.525467 2.537262 2.998427 27 C 3.733262 3.583269 2.536151 3.621078 3.663090 28 C 4.392402 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118549 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635799 31 C 3.673408 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222109 6.635888 7.636986 33 H 1.080384 2.861606 3.594200 4.875566 5.920576 34 H 4.389715 2.661075 1.930695 2.485964 3.081553 35 H 4.913534 2.739264 2.163947 1.091797 2.153540 36 H 8.161042 5.769746 5.885204 4.952577 5.662042 37 H 8.606983 6.548210 6.812032 6.305740 7.047744 38 H 10.069872 8.328719 8.547218 8.269708 8.869809 39 H 8.610289 7.278870 6.939972 7.076449 7.228408 40 H 6.852131 5.148925 4.634692 4.618815 4.803955 41 H 4.024895 3.829149 2.732846 3.865113 3.816758 42 H 5.526594 6.122712 5.430973 6.168527 6.056246 43 H 5.006308 5.062279 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814955 4.226702 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074401 4.221434 2.782926 2.168994 1.091234 47 H 6.848078 4.711419 3.512070 2.171571 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563978 10.535791 7.381050 28 C 6.127381 8.531599 7.912614 11.871854 8.758440 29 C 6.575979 8.989108 8.555118 12.914870 9.551437 30 C 5.869777 8.217960 7.963217 12.726333 9.094280 31 C 4.530914 6.860414 6.611953 11.482049 7.765375 32 H 6.779011 7.973427 7.071319 8.866944 7.150493 33 H 5.740634 7.649359 7.230129 11.270887 8.083603 34 H 2.445985 4.195747 3.181163 7.097616 3.785462 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401412 40 H 3.783512 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781193 6.924267 42 H 7.639224 10.054427 9.630718 13.933067 10.621335 43 H 6.510207 8.773482 8.659131 13.614188 9.865133 44 H 3.389478 5.162142 5.012131 9.861805 6.124740 45 H 2.567879 3.954255 3.546387 8.108508 4.479398 46 H 2.769445 4.792782 4.198936 8.597072 5.102486 47 H 2.685320 4.465110 4.391718 9.445839 5.586994 48 H 3.436884 5.698993 5.407390 10.257713 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029014 7.928268 6.721070 27 C 8.705562 9.613120 9.370698 8.156624 7.073591 28 C 10.085679 10.994660 10.729916 9.494987 8.434880 29 C 10.841094 11.849036 11.710623 10.531140 9.390521 30 C 10.317584 11.424336 11.447893 10.363325 9.135155 31 C 8.963804 10.093228 10.176066 9.142621 7.883906 32 H 7.917757 8.355845 8.079530 7.322089 6.826717 33 H 9.088040 10.045293 10.103822 9.211422 8.163309 34 H 5.109468 5.999508 5.842555 4.729567 3.542737 35 H 6.797255 8.065738 8.394293 7.543093 6.170718 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267703 9.061018 8.686973 7.420021 6.437878 42 H 11.917878 12.915119 12.748395 11.548524 10.429307 43 H 11.041045 12.199886 12.307100 11.269285 10.008640 44 H 7.079160 8.231554 8.542481 7.773676 6.544825 45 H 5.410660 6.504523 6.799878 6.087506 4.905385 46 H 6.455637 7.444963 7.325069 6.171715 4.940313 47 H 6.781539 7.939882 8.095313 7.133424 5.819750 48 H 7.837393 8.942279 8.944823 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621132 6.441406 7.202605 7.212394 33 H 3.159437 3.675149 4.079845 4.074798 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308964 8.319972 9.601901 10.029282 9.214237 37 H 8.332938 9.145099 10.510863 11.152278 10.504645 38 H 10.048683 10.634203 12.017456 12.841769 12.370598 39 H 8.152591 8.197122 9.483146 10.611965 10.585457 40 H 5.907108 6.143085 7.482431 8.487856 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971738 4.037025 45 H 3.460847 4.488793 5.708102 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435006 5.218837 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194736 3.928176 4.238164 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010017 4.969384 0.000000 35 H 2.826931 7.126642 4.785351 3.487392 0.000000 36 H 7.859428 8.783216 8.577363 5.236172 5.210871 37 H 9.129104 8.378806 9.263266 5.637375 6.806617 38 H 11.024135 9.108290 10.881024 7.021765 8.932117 39 H 9.440385 7.369201 9.486262 5.014739 8.081938 40 H 7.132116 6.466883 7.583397 2.759729 5.632368 41 H 3.363347 5.283841 4.234973 3.181685 4.520639 42 H 3.383818 7.982209 4.839178 6.933179 6.051495 43 H 2.132395 7.998771 4.107301 6.554534 4.561650 44 H 2.797585 5.158135 2.682901 3.643477 2.564171 45 H 4.097906 4.599054 3.786457 2.557935 3.027845 46 H 4.243008 7.410250 6.252584 2.657550 3.060027 47 H 4.430190 8.593116 6.840827 3.887166 2.515056 48 H 3.071196 7.888893 5.748352 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818531 10.104440 7.357857 5.461419 42 H 11.090582 12.234559 13.913021 11.588417 9.506426 43 H 9.720788 11.144212 13.114236 11.544329 9.240892 44 H 6.057824 7.089686 9.035805 8.288308 6.108098 45 H 4.862746 5.513386 7.320671 6.657475 4.598196 46 H 5.800478 6.886167 8.469147 6.398782 4.061233 47 H 5.352200 6.962529 8.868296 7.552954 5.162337 48 H 6.692196 8.111072 9.929699 8.105344 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970755 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388980 6.052360 4.763450 4.409807 47 H 4.893708 6.871959 5.985337 4.911932 4.828101 48 H 3.557462 5.133457 4.547525 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712996318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000024 -0.000007 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 800. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000000547 0.000000076 2 9 0.000000319 0.000000877 0.000000502 3 9 -0.000000165 0.000000560 0.000000032 4 8 -0.000000118 0.000000021 -0.000000006 5 7 0.000000454 -0.000000186 0.000000439 6 7 0.000000549 -0.000000317 0.000000194 7 7 0.000000753 -0.000000229 0.000000596 8 7 -0.000000188 -0.000000141 -0.000000147 9 7 -0.000000610 -0.000001780 -0.000001061 10 6 0.000000668 -0.000000708 0.000000497 11 6 0.000000785 -0.000000077 0.000000566 12 6 0.000000359 0.000000048 0.000000330 13 6 0.000000159 0.000000463 0.000000076 14 6 -0.000000127 0.000000463 0.000000163 15 6 -0.000000344 0.000000700 -0.000000136 16 6 -0.000000389 0.000000387 -0.000000193 17 6 -0.000000123 0.000000168 -0.000000050 18 6 -0.000000143 -0.000000220 -0.000000084 19 6 -0.000000095 -0.000001689 -0.000000457 20 6 -0.000000213 -0.000000503 -0.000000316 21 6 -0.000000172 -0.000000659 -0.000000436 22 6 -0.000000334 -0.000000944 -0.000000472 23 6 -0.000000502 -0.000001132 -0.000000722 24 6 -0.000000478 -0.000000997 -0.000000841 25 6 -0.000000406 -0.000000660 -0.000000475 26 6 0.000000040 0.000000515 0.000000194 27 6 -0.000000085 0.000000450 0.000000101 28 6 0.000000043 0.000000539 0.000000233 29 6 0.000000072 0.000000962 0.000000274 30 6 0.000000197 0.000001020 0.000000435 31 6 0.000000224 0.000000780 0.000000557 32 1 0.000000713 -0.000000807 0.000000347 33 1 0.000000685 0.000000228 0.000000624 34 1 -0.000000053 -0.000000123 -0.000000132 35 1 -0.000000027 0.000000717 0.000000197 36 1 -0.000000064 0.000000054 -0.000000077 37 1 -0.000000056 -0.000000564 -0.000000206 38 1 -0.000000167 -0.000001189 -0.000000454 39 1 -0.000000507 -0.000001154 -0.000000761 40 1 -0.000000428 -0.000000521 -0.000000511 41 1 -0.000000146 0.000000217 -0.000000072 42 1 0.000000095 0.000001074 0.000000382 43 1 0.000000290 0.000001254 0.000000601 44 1 0.000000482 0.000000365 0.000000476 45 1 0.000000372 0.000000035 0.000000312 46 1 -0.000000546 0.000000479 -0.000000304 47 1 -0.000000529 0.000000818 -0.000000210 48 1 -0.000000395 0.000000853 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000076 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.46D-11 DEPred=-8.22D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.16534889D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.399483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977349 7.926650 6.672218 2 9 0 -1.993583 10.817224 2.821816 3 9 0 2.363553 9.382182 -0.058456 4 8 0 1.085038 8.419809 4.465509 5 7 0 1.126376 11.195108 5.090710 6 7 0 2.138355 10.916571 5.943554 7 7 0 2.709286 12.614170 4.570783 8 7 0 -0.491438 7.381723 6.489788 9 7 0 3.767671 4.254559 11.992249 10 6 0 3.059533 11.790743 5.592821 11 6 0 1.488236 12.206455 4.283096 12 6 0 -0.102299 10.427920 5.114141 13 6 0 -0.055351 9.191515 4.177614 14 6 0 -1.350352 8.337797 4.372579 15 6 0 -1.366074 7.115832 3.443488 16 6 0 -1.476978 7.878985 5.802326 17 6 0 -2.193293 7.229945 8.033620 18 6 0 -0.873907 7.013883 7.765447 19 6 0 2.984722 4.723007 11.280275 20 6 0 0.121516 6.431386 8.682722 21 6 0 -0.114390 6.372635 10.060458 22 6 0 0.817958 5.811153 10.914693 23 6 0 2.013816 5.302984 10.398426 24 6 0 2.264735 5.363665 9.025154 25 6 0 1.323224 5.924318 8.178946 26 6 0 0.067500 9.650290 2.727965 27 6 0 1.176745 9.297967 1.963416 28 6 0 1.279863 9.738284 0.655712 29 6 0 0.315435 10.527889 0.056541 30 6 0 -0.796428 10.886741 0.807880 31 6 0 -0.896781 10.445702 2.113901 32 1 0 4.015534 11.841517 6.094868 33 1 0 0.838722 12.610037 3.519890 34 1 0 0.919202 7.979482 5.321649 35 1 0 -2.207794 8.972035 4.139009 36 1 0 -2.743505 7.004492 8.934317 37 1 0 -1.027601 6.783567 10.475248 38 1 0 0.628514 5.771639 11.980928 39 1 0 3.192392 4.969821 8.626545 40 1 0 1.512482 5.966245 7.113615 41 1 0 1.953131 8.682003 2.395804 42 1 0 0.435097 10.851205 -0.970235 43 1 0 -1.586110 11.502884 0.395092 44 1 0 -0.929116 11.081867 4.837999 45 1 0 -0.242585 10.104503 6.144836 46 1 0 -0.482434 6.499386 3.616600 47 1 0 -2.255706 6.510045 3.627342 48 1 0 -1.374916 7.425191 2.397062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914143 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649275 4.234056 4.798647 0.000000 5 N 5.479465 3.876186 5.597429 2.845148 0.000000 6 N 5.970009 5.179578 6.199128 3.086732 1.352415 7 N 7.663333 5.329622 5.656424 4.499103 2.188530 8 N 2.551466 5.245295 7.418376 2.767779 4.372258 9 N 9.342498 12.663233 13.171316 9.010974 10.137993 10 C 7.248466 5.844672 6.182433 4.066037 2.084225 11 C 6.630692 4.023477 5.252787 3.812417 1.343877 12 C 4.117021 2.997210 5.824925 2.421363 1.448713 13 C 4.044874 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994357 5.875193 2.438541 3.848911 15 C 3.698423 3.805332 5.595540 2.958518 5.056297 16 C 1.734963 4.217056 7.166453 2.939982 4.275572 17 C 1.718592 6.330194 9.533030 4.989454 5.950079 18 C 2.540229 6.337079 8.792238 4.087015 5.351448 19 C 8.188028 11.552858 12.274387 7.982242 9.146160 20 C 3.985085 7.619675 9.494321 4.760997 6.050235 21 C 4.700177 8.699636 10.843892 6.077253 7.035207 22 C 6.072748 9.922710 11.642642 6.961925 7.937309 23 C 6.758696 10.191718 11.229807 6.765851 7.979757 24 C 6.291633 9.292792 9.933288 5.614452 7.126110 25 C 4.977397 7.977504 8.994103 4.480382 6.112051 26 C 5.272491 2.370360 3.620481 2.359772 3.015003 27 C 6.427271 3.618835 2.345969 2.653307 3.658093 28 C 7.589743 4.070819 1.345819 4.036196 4.670664 29 C 7.834287 3.614143 2.349607 4.947250 5.142535 30 C 6.921634 2.343918 3.605512 4.796239 4.704774 31 C 5.608266 1.357258 4.059555 3.682649 3.676434 32 H 8.034919 6.918925 6.829404 4.790689 3.126245 33 H 6.814226 3.423951 5.054574 4.302658 2.133598 34 H 4.124310 4.773496 5.744497 0.976916 3.230557 35 H 2.846435 2.277192 6.219657 3.354742 4.118795 36 H 2.454007 7.243064 10.611570 6.052364 6.878266 37 H 4.423934 8.705086 11.367130 6.577043 7.286601 38 H 6.769691 10.780661 12.688307 7.981400 8.782766 39 H 7.115331 9.735571 9.776766 5.801516 7.451493 40 H 4.919004 7.365055 7.989465 3.635265 5.619807 41 H 6.570229 4.507461 2.584973 2.259648 3.776471 42 H 8.865940 4.503254 2.590041 5.990110 6.109926 43 H 7.357126 2.554438 4.505876 5.762696 5.431495 44 H 4.185093 2.295239 6.140511 3.358886 2.074062 45 H 3.535550 3.823143 6.767165 2.724136 2.043196 46 H 4.195054 4.643165 5.469570 2.620237 5.177941 47 H 3.434939 4.389689 6.570528 3.938311 5.960683 48 H 4.593061 3.474055 4.882165 3.364389 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439519 6.426952 0.000000 9 N 9.144604 11.228598 7.628646 0.000000 10 C 1.317482 1.358406 5.731788 9.912023 0.000000 11 C 2.200812 1.319075 5.662740 11.307498 2.087384 12 C 2.438696 3.602768 3.364988 10.019752 3.476148 13 C 3.302531 4.417280 2.968445 10.002877 4.296661 14 C 4.614013 5.899772 2.476768 10.046211 5.732269 15 C 5.742558 6.936214 3.180508 10.374177 6.786783 16 C 4.724141 6.439214 1.300447 8.885829 5.993803 17 C 6.059931 8.063274 2.302774 7.749629 7.372283 18 C 5.255853 7.376202 1.381628 6.857402 6.558250 19 C 8.219316 10.361640 6.488546 1.157307 9.072244 20 C 5.629172 7.863295 2.467350 5.383864 6.848514 21 C 6.532313 8.778749 3.729626 4.825812 7.706456 22 C 7.247135 9.492279 4.874525 3.504985 8.312790 23 C 7.167549 9.375422 5.086739 2.591423 8.141154 24 C 6.351929 8.521084 4.254072 3.506078 7.329389 25 C 5.530281 7.726197 2.875810 4.827494 6.642119 26 C 4.028886 4.377167 4.428331 11.341611 4.662746 27 C 4.402962 4.488234 5.190651 11.520692 4.788674 28 C 5.485129 5.063768 6.536613 12.836569 5.635145 29 C 6.175033 5.519191 7.206668 13.918826 6.306764 30 C 5.915149 5.425263 6.682982 13.780673 6.211386 31 C 4.909176 4.872601 5.357299 12.556637 5.437319 32 H 2.098147 2.150840 6.352835 9.612620 1.081002 33 H 3.229708 2.145554 6.158318 12.254534 3.146472 34 H 3.240307 5.024791 1.926595 8.153878 4.379527 35 H 5.091818 6.134268 3.316795 10.937739 6.148448 36 H 6.934088 8.957781 3.345121 7.701201 8.230981 37 H 6.902264 9.100712 4.065607 5.629548 8.100282 38 H 8.074641 10.298548 5.830891 3.486541 9.107545 39 H 6.608576 8.667103 4.894242 3.488626 7.466332 40 H 5.125085 7.217565 2.531489 5.640640 6.215381 41 H 4.196919 4.556779 4.942403 10.723179 4.594486 42 H 7.120803 6.243626 8.279354 14.921387 7.130505 43 H 6.708266 6.092765 7.438251 14.686566 6.977195 44 H 3.264805 3.956934 4.075663 10.947841 4.120872 45 H 2.523657 4.182057 2.755803 9.192184 3.748614 46 H 5.638686 6.963342 3.005629 9.656818 6.667041 47 H 6.640036 7.924744 3.473623 10.551775 7.746008 48 H 6.091833 6.952070 4.187222 11.338727 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388753 1.551768 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896309 3.918946 2.562303 1.535140 0.000000 16 C 5.461460 2.976644 2.526549 1.506890 2.481697 17 C 7.237799 4.808602 4.825696 3.916773 4.665473 18 C 6.683509 4.390951 4.276057 3.673051 4.351087 19 C 10.353838 8.949689 8.925099 8.920528 9.277406 20 C 7.387561 5.362569 5.286359 4.937421 5.489168 21 C 8.365391 6.396212 6.523605 6.143405 6.775201 22 C 9.237274 7.470463 7.588000 7.340623 7.892470 23 C 9.237500 7.659411 7.622377 7.539134 7.942370 24 C 8.361450 6.822430 6.598021 6.600058 6.885336 25 C 7.393924 5.630948 5.346559 5.240354 5.574638 26 C 3.312235 2.515427 1.525467 2.537262 2.998430 27 C 3.733261 3.583269 2.536151 3.621078 3.663093 28 C 4.392403 4.718427 3.805988 4.763873 4.652948 29 C 4.696468 5.075807 4.348174 5.118548 5.093232 30 C 4.363308 4.385911 3.844229 4.417129 4.635804 31 C 3.673413 3.103701 2.557323 3.122599 3.616086 32 H 3.130963 4.462805 5.222114 6.635891 7.636989 33 H 1.080384 2.861606 3.594198 4.875567 5.920578 34 H 4.389725 2.661084 1.930697 2.485960 3.081536 35 H 4.913539 2.739268 2.163948 1.091797 2.153539 36 H 8.160999 5.769711 5.885190 4.952578 5.662060 37 H 8.606968 6.548203 6.812025 6.305741 7.047739 38 H 10.069885 8.328733 8.547218 8.269706 8.869787 39 H 8.610375 7.278930 6.939994 7.076440 7.228351 40 H 6.852200 5.148977 4.634713 4.618804 4.803901 41 H 4.024892 3.829148 2.732846 3.865115 3.816759 42 H 5.526598 6.122712 5.430972 6.168526 6.056251 43 H 5.006315 5.062279 4.689683 5.088591 5.346714 44 H 2.723271 1.089737 2.184721 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182304 46 H 6.074405 4.221435 2.782929 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244815 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737887 6.605857 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027356 2.501027 3.716682 1.399021 22 C 5.973187 4.402406 3.771832 2.452056 2.418970 23 C 6.320250 5.196658 4.265993 1.434116 2.792442 24 C 5.542010 4.933574 3.763131 2.452426 2.418817 25 C 4.160550 3.753887 2.487070 3.717791 1.398217 26 C 3.869706 6.254537 5.763082 10.292245 6.769298 27 C 4.877805 7.244394 6.563976 10.535791 7.381048 28 C 6.127381 8.531594 7.912611 11.871852 8.758438 29 C 6.575977 8.989101 8.555116 12.914873 9.551437 30 C 5.869773 8.217951 7.963214 12.726341 9.094281 31 C 4.530910 6.860402 6.611950 11.482061 7.765377 32 H 6.779006 7.973386 7.071316 8.867029 7.150516 33 H 5.740630 7.649331 7.230131 11.270941 8.083622 34 H 2.445982 4.195738 3.181159 7.097621 3.785462 35 H 2.120253 4.266508 4.331821 9.798680 5.703149 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742195 2.723910 4.581781 2.158159 38 H 6.859237 5.066605 4.644429 2.672501 3.401540 39 H 6.184050 5.870717 4.631897 2.673261 3.401413 40 H 3.783507 4.021954 2.686500 4.590663 2.147845 41 H 4.900498 7.147466 6.293476 9.781189 6.924264 42 H 7.639221 10.054421 9.630715 13.933068 10.621333 43 H 6.510202 8.773471 8.659128 13.614200 9.865135 44 H 3.389473 5.162115 5.012134 9.861852 6.124761 45 H 2.567873 3.954220 3.546391 8.108560 4.479423 46 H 2.769442 4.792789 4.198915 8.597011 5.102448 47 H 2.685324 4.465136 4.391712 9.445791 5.586970 48 H 3.436884 5.699005 5.407379 10.257667 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073294 9.029019 7.928278 6.721079 27 C 8.705555 9.613114 9.370698 8.156629 7.073597 28 C 10.085672 10.994653 10.729914 9.494989 8.434883 29 C 10.841090 11.849033 11.710624 10.531144 9.390525 30 C 10.317583 11.424338 11.447899 10.363334 9.135161 31 C 8.963804 10.093231 10.176074 9.142631 7.883914 32 H 7.917755 8.355866 8.079598 7.322188 6.826796 33 H 9.088049 10.045315 10.103867 9.211479 8.163355 34 H 5.109460 5.999504 5.842559 4.729578 3.542750 35 H 6.797263 8.065745 8.394297 7.543094 6.170717 36 H 2.929109 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061008 8.686968 7.420024 6.437883 42 H 11.917874 12.915116 12.748395 11.548527 10.429309 43 H 11.041046 12.199891 12.307109 11.269294 10.008646 44 H 7.079175 8.231579 8.542522 7.773724 6.544865 45 H 5.410672 6.504548 6.799924 6.087564 4.905437 46 H 6.455604 7.444920 7.325012 6.171649 4.940253 47 H 6.781526 7.939858 8.095270 7.133368 5.819700 48 H 7.837375 8.942251 8.944781 7.837637 6.554599 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632448 5.621144 6.441420 7.202620 7.212407 33 H 3.159435 3.675143 4.079839 4.074795 3.605338 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761889 4.036649 4.988410 5.045186 4.093223 36 H 7.308953 8.319966 9.601895 10.029274 9.214225 37 H 8.332931 9.145088 10.510853 11.152271 10.504641 38 H 10.048681 10.634194 12.017447 12.841765 12.370599 39 H 8.152606 8.197132 9.483152 10.611973 10.585469 40 H 5.907122 6.143097 7.482439 8.487862 8.324941 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319684 3.649377 4.728954 5.435021 5.218849 47 H 4.008404 4.724710 5.634923 5.958562 5.406878 48 H 2.672289 3.194732 3.928174 4.238167 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010034 4.969391 0.000000 35 H 2.826926 7.126648 4.785355 3.487392 0.000000 36 H 7.859414 8.783159 8.577324 5.236162 5.210872 37 H 9.129101 8.378770 9.263256 5.637361 6.806627 38 H 11.024138 9.108294 10.881040 7.021757 8.932126 39 H 9.440400 7.369339 9.486337 5.014757 8.081937 40 H 7.132127 6.466988 7.583454 2.759755 5.632362 41 H 3.363347 5.283853 4.234964 3.181684 4.520638 42 H 3.383818 7.982225 4.839176 6.933178 6.051489 43 H 2.132396 7.998783 4.107306 6.554534 4.561644 44 H 2.797582 5.158134 2.682903 3.643485 2.564175 45 H 4.097905 4.599053 3.786457 2.557948 3.027849 46 H 4.243018 7.410256 6.252588 2.657529 3.060028 47 H 4.430190 8.593121 6.840828 3.887154 2.515053 48 H 3.071203 7.888895 5.748354 3.758115 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818517 10.104426 7.357867 5.461434 42 H 11.090575 12.234552 13.913016 11.588423 9.506431 43 H 9.720774 11.144210 13.114241 11.544341 9.240898 44 H 6.057789 7.089686 9.035826 8.288366 6.108143 45 H 4.862703 5.513378 7.320690 6.657546 4.598258 46 H 5.800490 6.886147 8.469109 6.398708 4.061163 47 H 5.352233 6.962533 8.868278 7.552886 5.162273 48 H 6.692214 8.111067 9.929676 8.105283 5.719394 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490865 6.388995 6.052372 4.763452 4.409804 47 H 4.893710 6.871958 5.985335 4.911933 4.828101 48 H 3.557454 5.133460 4.547534 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724465 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4709779425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000046 0.000019 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000000379 0.000000092 2 9 0.000000277 0.000000993 0.000000557 3 9 -0.000000138 0.000000509 0.000000048 4 8 -0.000000067 0.000000094 -0.000000125 5 7 0.000000551 -0.000000278 0.000000510 6 7 0.000000405 -0.000000597 0.000000328 7 7 0.000001012 -0.000000547 0.000000530 8 7 -0.000000180 0.000000103 -0.000000189 9 7 -0.000000341 -0.000001854 -0.000000764 10 6 0.000000618 -0.000000218 0.000000264 11 6 0.000000522 0.000000122 0.000000588 12 6 0.000000428 0.000000370 0.000000336 13 6 -0.000000072 0.000000028 0.000000159 14 6 -0.000000072 0.000000663 -0.000000053 15 6 -0.000000510 0.000000641 -0.000000185 16 6 0.000000203 0.000000204 0.000000170 17 6 -0.000000007 -0.000000033 -0.000000087 18 6 -0.000000228 -0.000000097 -0.000000149 19 6 -0.000000770 -0.000001386 -0.000001132 20 6 -0.000000254 -0.000000498 -0.000000474 21 6 -0.000000161 -0.000000781 -0.000000230 22 6 -0.000000231 -0.000001032 -0.000000463 23 6 -0.000000205 -0.000001235 -0.000000619 24 6 -0.000000388 -0.000001043 -0.000000487 25 6 -0.000000405 -0.000000582 -0.000000494 26 6 0.000000184 0.000000504 0.000000176 27 6 -0.000000103 0.000000426 0.000000152 28 6 -0.000000074 0.000000709 0.000000001 29 6 0.000000139 0.000000868 0.000000449 30 6 0.000000167 0.000001023 0.000000536 31 6 0.000000246 0.000000810 0.000000195 32 1 0.000000681 -0.000000932 0.000000355 33 1 0.000000717 0.000000240 0.000000683 34 1 -0.000000170 -0.000000091 -0.000000126 35 1 0.000000105 0.000000756 0.000000268 36 1 -0.000000170 0.000000045 -0.000000077 37 1 -0.000000055 -0.000000580 -0.000000224 38 1 -0.000000186 -0.000001150 -0.000000521 39 1 -0.000000569 -0.000001084 -0.000000777 40 1 -0.000000413 -0.000000536 -0.000000489 41 1 -0.000000146 0.000000169 -0.000000061 42 1 0.000000111 0.000001077 0.000000378 43 1 0.000000332 0.000001252 0.000000624 44 1 0.000000493 0.000000356 0.000000583 45 1 0.000000359 -0.000000046 0.000000272 46 1 -0.000000473 0.000000493 -0.000000274 47 1 -0.000000478 0.000000867 -0.000000172 48 1 -0.000000415 0.000000895 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000072 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.91D-12 DEPred=-3.40D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.40979998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473505D-03 Quartic linear search produced a step of -0.44527. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 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1.56231 A2 1.86398 -0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 0.00000 2.14572 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 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3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.037094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977358 7.926618 6.672206 2 9 0 -1.993579 10.817236 2.821824 3 9 0 2.363545 9.382181 -0.058460 4 8 0 1.085033 8.419799 4.465502 5 7 0 1.126385 11.195096 5.090713 6 7 0 2.138367 10.916550 5.943551 7 7 0 2.709301 12.614151 4.570784 8 7 0 -0.491439 7.381725 6.489787 9 7 0 3.767679 4.254599 11.992264 10 6 0 3.059548 11.790718 5.592816 11 6 0 1.488247 12.206444 4.283101 12 6 0 -0.102293 10.427913 5.114145 13 6 0 -0.055352 9.191511 4.177613 14 6 0 -1.350356 8.337798 4.372578 15 6 0 -1.366088 7.115839 3.443479 16 6 0 -1.476982 7.878979 5.802322 17 6 0 -2.193301 7.229916 8.033609 18 6 0 -0.873911 7.013873 7.765443 19 6 0 2.984728 4.723038 11.280286 20 6 0 0.121514 6.431386 8.682721 21 6 0 -0.114399 6.372628 10.060456 22 6 0 0.817952 5.811155 10.914694 23 6 0 2.013820 5.303004 10.398433 24 6 0 2.264746 5.363692 9.025162 25 6 0 1.323232 5.924336 8.178950 26 6 0 0.067498 9.650291 2.727966 27 6 0 1.176739 9.297965 1.963413 28 6 0 1.279857 9.738286 0.655711 29 6 0 0.315433 10.527898 0.056544 30 6 0 -0.796427 10.886753 0.807886 31 6 0 -0.896780 10.445711 2.113905 32 1 0 4.015551 11.841484 6.094859 33 1 0 0.838732 12.610033 3.519901 34 1 0 0.919199 7.979476 5.321644 35 1 0 -2.207796 8.972043 4.139015 36 1 0 -2.743516 7.004451 8.934301 37 1 0 -1.027617 6.783547 10.475242 38 1 0 0.628503 5.771637 11.980928 39 1 0 3.192410 4.969862 8.626557 40 1 0 1.512496 5.966268 7.113621 41 1 0 1.953123 8.681995 2.395797 42 1 0 0.435095 10.851218 -0.970231 43 1 0 -1.586107 11.502902 0.395102 44 1 0 -0.929108 11.081865 4.838009 45 1 0 -0.242577 10.104493 6.144838 46 1 0 -0.482450 6.499389 3.616583 47 1 0 -2.255722 6.510054 3.627336 48 1 0 -1.374937 7.425204 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914156 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479487 3.876185 5.597428 2.845148 0.000000 6 N 5.970032 5.179577 6.199123 3.086730 1.352415 7 N 7.663356 5.329619 5.656419 4.499101 2.188530 8 N 2.551466 5.245294 7.418376 2.767778 4.372248 9 N 9.342498 12.663224 13.171319 9.010972 10.137965 10 C 7.248489 5.844669 6.182427 4.066035 2.084225 11 C 6.630714 4.023474 5.252787 3.812418 1.343877 12 C 4.117042 2.997210 5.824925 2.421364 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848911 15 C 3.698409 3.805330 5.595538 2.958520 5.056297 16 C 1.734963 4.217060 7.166452 2.939982 4.275575 17 C 1.718592 6.330202 9.533031 4.989458 5.950093 18 C 2.540229 6.337080 8.792239 4.087016 5.351447 19 C 8.188028 11.552850 12.274390 7.982240 9.146135 20 C 3.985085 7.619673 9.494322 4.760997 6.050225 21 C 4.700176 8.699634 10.843896 6.077257 7.035203 22 C 6.072748 9.922706 11.642646 6.961928 7.937298 23 C 6.758696 10.191712 11.229809 6.765850 7.979735 24 C 6.291633 9.292786 9.933288 5.614447 7.126081 25 C 4.977398 7.977500 8.994103 4.480377 6.112026 26 C 5.272498 2.370360 3.620481 2.359772 3.015002 27 C 6.427274 3.618835 2.345969 2.653306 3.658093 28 C 7.589746 4.070819 1.345819 4.036195 4.670663 29 C 7.834291 3.614143 2.349607 4.947249 5.142533 30 C 6.921641 2.343918 3.605512 4.796239 4.704773 31 C 5.608274 1.357258 4.059555 3.682649 3.676433 32 H 8.034942 6.918922 6.829395 4.790685 3.126245 33 H 6.814246 3.423947 5.054577 4.302660 2.133599 34 H 4.124315 4.773496 5.744497 0.976916 3.230552 35 H 2.846436 2.277195 6.219659 3.354741 4.118793 36 H 2.454006 7.243073 10.611570 6.052368 6.878285 37 H 4.423933 8.705086 11.367135 6.577050 7.286607 38 H 6.769690 10.780657 12.688313 7.981404 8.782759 39 H 7.115331 9.735563 9.776764 5.801507 7.451456 40 H 4.919006 7.365051 7.989462 3.635255 5.619776 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865944 4.503254 2.590041 5.990109 6.109924 43 H 7.357134 2.554438 4.505876 5.762696 5.431493 44 H 4.185115 2.295240 6.140513 3.358886 2.074062 45 H 3.535574 3.823144 6.767165 2.724135 2.043196 46 H 4.195043 4.643162 5.469563 2.620237 5.177940 47 H 3.434916 4.389690 6.570528 3.938311 5.960682 48 H 4.593048 3.474050 4.882168 3.364394 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439509 6.426942 0.000000 9 N 9.144571 11.228563 7.628647 0.000000 10 C 1.317482 1.358406 5.731778 9.911986 0.000000 11 C 2.200812 1.319075 5.662732 11.307468 2.087384 12 C 2.438696 3.602768 3.364979 10.019731 3.476148 13 C 3.302529 4.417279 2.968442 10.002871 4.296660 14 C 4.614012 5.899770 2.476770 10.046214 5.732268 15 C 5.742558 6.936212 3.180518 10.374198 6.786781 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059947 8.063290 2.302774 7.749629 7.372300 18 C 5.255853 7.376202 1.381629 6.857402 6.558251 19 C 8.219286 10.361609 6.488546 1.157307 9.072210 20 C 5.629161 7.863285 2.467350 5.383864 6.848503 21 C 6.532311 8.778746 3.729626 4.825812 7.706455 22 C 7.247125 9.492268 4.874525 3.504984 8.312780 23 C 7.167523 9.375396 5.086739 2.591423 8.141126 24 C 6.351892 8.521049 4.254073 3.506078 7.329350 25 C 5.530249 7.726168 2.875811 4.827494 6.642087 26 C 4.028883 4.377164 4.428329 11.341607 4.662742 27 C 4.402958 4.488231 5.190651 11.520692 4.788670 28 C 5.485125 5.063764 6.536613 12.836569 5.635139 29 C 6.175029 5.519186 7.206668 13.918825 6.306758 30 C 5.915146 5.425258 6.682981 13.780669 6.211381 31 C 4.909174 4.872597 5.357298 12.556632 5.437316 32 H 2.098146 2.150840 6.352824 9.612577 1.081002 33 H 3.229708 2.145554 6.158310 12.254507 3.146472 34 H 3.240300 5.024785 1.926594 8.153877 4.379520 35 H 5.091816 6.134265 3.316794 10.937737 6.148446 36 H 6.934110 8.957802 3.345121 7.701200 8.231004 37 H 6.902275 9.100721 4.065606 5.629547 8.100294 38 H 8.074636 10.298542 5.830891 3.486540 9.107541 39 H 6.608527 8.667055 4.894243 3.488626 7.466279 40 H 5.125044 7.217528 2.531491 5.640640 6.215339 41 H 4.196916 4.556777 4.942402 10.723181 4.594482 42 H 7.120799 6.243620 8.279355 14.921386 7.130499 43 H 6.708263 6.092760 7.438251 14.686561 6.977191 44 H 3.264805 3.956934 4.075654 10.947818 4.120872 45 H 2.523657 4.182058 2.755791 9.192159 3.748615 46 H 5.638685 6.963338 3.005644 9.656848 6.667039 47 H 6.640035 7.924742 3.473633 10.551798 7.746007 48 H 6.091833 6.952069 4.187232 11.338750 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976646 2.526550 1.506890 2.481697 17 C 7.237813 4.808614 4.825701 3.916773 4.665468 18 C 6.683508 4.390950 4.276058 3.673052 4.351092 19 C 10.353811 8.949670 8.925094 8.920531 9.277426 20 C 7.387551 5.362561 5.286357 4.937423 5.489180 21 C 8.365388 6.396208 6.523605 6.143406 6.775210 22 C 9.237263 7.470453 7.587999 7.340624 7.892483 23 C 9.237478 7.659395 7.622372 7.539137 7.942388 24 C 8.361420 6.822409 6.598014 6.600061 6.885358 25 C 7.393900 5.630929 5.346553 5.240357 5.574658 26 C 3.312234 2.515428 1.525467 2.537262 2.998429 27 C 3.733262 3.583269 2.536151 3.621078 3.663092 28 C 4.392402 4.718428 3.805988 4.763874 4.652946 29 C 4.696466 5.075807 4.348174 5.118548 5.093230 30 C 4.363306 4.385911 3.844229 4.417130 4.635802 31 C 3.673411 3.103701 2.557324 3.122599 3.616084 32 H 3.130963 4.462805 5.222111 6.635889 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920578 34 H 4.389721 2.661080 1.930696 2.485962 3.081544 35 H 4.913537 2.739266 2.163948 1.091797 2.153539 36 H 8.161017 5.769726 5.885196 4.952578 5.662052 37 H 8.606973 6.548205 6.812028 6.305740 7.047742 38 H 10.069878 8.328726 8.547217 8.269707 8.869797 39 H 8.610337 7.278903 6.939985 7.076444 7.228376 40 H 6.852170 5.148954 4.634704 4.618809 4.803926 41 H 4.024893 3.829148 2.732845 3.865114 3.816759 42 H 5.526597 6.122712 5.430972 6.168527 6.056249 43 H 5.006312 5.062279 4.689683 5.088592 5.346712 44 H 2.723271 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176824 2.736657 4.182304 46 H 6.074402 4.221434 2.782927 2.168995 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160551 3.753887 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763083 10.292241 6.769297 27 C 4.877805 7.244396 6.563977 10.535791 7.381049 28 C 6.127381 8.531596 7.912612 11.871853 8.758439 29 C 6.575978 8.989104 8.555117 12.914871 9.551437 30 C 5.869775 8.217955 7.963215 12.726338 9.094281 31 C 4.530912 6.860408 6.611952 11.482056 7.765376 32 H 6.779008 7.973403 7.071316 8.866990 7.150505 33 H 5.740632 7.649343 7.230130 11.270917 8.083613 34 H 2.445983 4.195742 3.181161 7.097619 3.785462 35 H 2.120253 4.266507 4.331819 9.798678 5.703148 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673261 3.401413 40 H 3.783509 4.021955 2.686501 4.590662 2.147846 41 H 4.900497 7.147467 6.293476 9.781190 6.924265 42 H 7.639223 10.054423 9.630717 13.933068 10.621334 43 H 6.510204 8.773476 8.659130 13.614195 9.865134 44 H 3.389476 5.162127 5.012132 9.861831 6.124751 45 H 2.567876 3.954235 3.546389 8.108537 4.479412 46 H 2.769443 4.792787 4.198925 8.597039 5.102465 47 H 2.685322 4.465125 4.391715 9.445812 5.586981 48 H 3.436884 5.699000 5.407384 10.257688 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073294 9.029017 7.928273 6.721075 27 C 8.705558 9.613116 9.370698 8.156627 7.073594 28 C 10.085675 10.994656 10.729914 9.494988 8.434882 29 C 10.841092 11.849034 11.710623 10.531142 9.390523 30 C 10.317584 11.424337 11.447896 10.363330 9.135159 31 C 8.963804 10.093230 10.176071 9.142627 7.883911 32 H 7.917754 8.355855 8.079567 7.322143 6.826760 33 H 9.088044 10.045304 10.103846 9.211454 8.163334 34 H 5.109464 5.999506 5.842557 4.729573 3.542745 35 H 6.797259 8.065742 8.394296 7.543094 6.170717 36 H 2.929109 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686970 7.420022 6.437881 42 H 11.917876 12.915117 12.748395 11.548526 10.429308 43 H 11.041046 12.199889 12.307105 11.269290 10.008644 44 H 7.079167 8.231567 8.542504 7.773702 6.544847 45 H 5.410666 6.504536 6.799903 6.087538 4.905413 46 H 6.455620 7.444940 7.325038 6.171679 4.940280 47 H 6.781532 7.939868 8.095289 7.133393 5.819722 48 H 7.837383 8.942264 8.944800 7.837661 6.554619 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441413 7.202613 7.212401 33 H 3.159436 3.675146 4.079842 4.074797 3.605338 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308958 8.319969 9.601898 10.029278 9.214230 37 H 8.332934 9.145092 10.510857 11.152274 10.504643 38 H 10.048682 10.634198 12.017451 12.841766 12.370599 39 H 8.152600 8.197127 9.483149 10.611969 10.585464 40 H 5.907116 6.143092 7.482436 8.487860 8.324938 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971737 4.037024 45 H 3.460847 4.488793 5.708102 6.128456 5.422337 46 H 3.319678 3.649370 4.728947 5.435014 5.218843 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194735 3.928175 4.238166 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010026 4.969388 0.000000 35 H 2.826929 7.126645 4.785353 3.487392 0.000000 36 H 7.859421 8.783183 8.577341 5.236167 5.210872 37 H 9.129102 8.378785 9.263259 5.637367 6.806622 38 H 11.024137 9.108290 10.881031 7.021760 8.932121 39 H 9.440394 7.369277 9.486304 5.014749 8.081938 40 H 7.132123 6.466941 7.583429 2.759744 5.632365 41 H 3.363346 5.283847 4.234968 3.181684 4.520639 42 H 3.383818 7.982217 4.839178 6.933178 6.051492 43 H 2.132395 7.998778 4.107305 6.554534 4.561647 44 H 2.797584 5.158134 2.682902 3.643482 2.564173 45 H 4.097906 4.599053 3.786457 2.557942 3.027847 46 H 4.243013 7.410252 6.252586 2.657538 3.060027 47 H 4.430190 8.593118 6.840828 3.887159 2.515054 48 H 3.071200 7.888894 5.748353 3.758125 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818523 10.104432 7.357862 5.461427 42 H 11.090579 12.234554 13.913018 11.588420 9.506429 43 H 9.720780 11.144211 13.114239 11.544336 9.240896 44 H 6.057804 7.089685 9.035816 8.288340 6.108123 45 H 4.862721 5.513381 7.320681 6.657514 4.598231 46 H 5.800486 6.886157 8.469127 6.398742 4.061195 47 H 5.352219 6.962532 8.868286 7.552916 5.162301 48 H 6.692206 8.111070 9.929687 8.105311 5.719419 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970754 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490860 6.388987 6.052366 4.763451 4.409805 47 H 4.893709 6.871959 5.985336 4.911933 4.828101 48 H 3.557458 5.133459 4.547530 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711386449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000022 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2031 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2850 2395. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000491 0.000000095 2 9 0.000000307 0.000000914 0.000000530 3 9 -0.000000141 0.000000534 0.000000030 4 8 -0.000000097 0.000000012 -0.000000033 5 7 0.000000493 -0.000000036 0.000000401 6 7 0.000000579 -0.000000476 0.000000362 7 7 0.000000713 -0.000000341 0.000000575 8 7 -0.000000154 -0.000000046 -0.000000255 9 7 -0.000000424 -0.000001877 -0.000000870 10 6 0.000000666 -0.000000557 0.000000418 11 6 0.000000730 -0.000000031 0.000000440 12 6 0.000000311 0.000000121 0.000000338 13 6 0.000000094 0.000000288 0.000000121 14 6 -0.000000109 0.000000490 0.000000089 15 6 -0.000000403 0.000000684 -0.000000161 16 6 -0.000000198 0.000000362 -0.000000063 17 6 -0.000000120 0.000000118 -0.000000074 18 6 -0.000000245 -0.000000178 -0.000000039 19 6 -0.000000655 -0.000001376 -0.000000995 20 6 -0.000000215 -0.000000498 -0.000000374 21 6 -0.000000139 -0.000000685 -0.000000277 22 6 -0.000000125 -0.000001062 -0.000000527 23 6 -0.000000316 -0.000001225 -0.000000574 24 6 -0.000000454 -0.000001034 -0.000000527 25 6 -0.000000339 -0.000000695 -0.000000494 26 6 0.000000085 0.000000514 0.000000198 27 6 -0.000000063 0.000000448 0.000000103 28 6 -0.000000021 0.000000621 0.000000159 29 6 0.000000104 0.000000918 0.000000327 30 6 0.000000185 0.000001023 0.000000459 31 6 0.000000219 0.000000794 0.000000431 32 1 0.000000700 -0.000000847 0.000000369 33 1 0.000000738 0.000000200 0.000000681 34 1 -0.000000105 -0.000000079 -0.000000150 35 1 0.000000027 0.000000745 0.000000231 36 1 -0.000000101 0.000000051 -0.000000077 37 1 -0.000000061 -0.000000542 -0.000000218 38 1 -0.000000180 -0.000001141 -0.000000515 39 1 -0.000000573 -0.000001139 -0.000000783 40 1 -0.000000433 -0.000000538 -0.000000522 41 1 -0.000000141 0.000000209 -0.000000069 42 1 0.000000096 0.000001070 0.000000385 43 1 0.000000300 0.000001241 0.000000608 44 1 0.000000492 0.000000362 0.000000514 45 1 0.000000367 0.000000004 0.000000304 46 1 -0.000000521 0.000000486 -0.000000300 47 1 -0.000000510 0.000000838 -0.000000190 48 1 -0.000000404 0.000000866 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000061 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 5.91D-12 DEPred=-2.04D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.66844240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.341130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977344 7.926659 6.672222 2 9 0 -1.993588 10.817215 2.821808 3 9 0 2.363564 9.382191 -0.058448 4 8 0 1.085039 8.419818 4.465513 5 7 0 1.126365 11.195116 5.090712 6 7 0 2.138339 10.916588 5.943566 7 7 0 2.709277 12.614175 4.570785 8 7 0 -0.491435 7.381722 6.489787 9 7 0 3.767666 4.254536 11.992241 10 6 0 3.059519 11.790757 5.592832 11 6 0 1.488230 12.206456 4.283092 12 6 0 -0.102308 10.427925 5.114139 13 6 0 -0.055352 9.191518 4.177614 14 6 0 -1.350349 8.337795 4.372579 15 6 0 -1.366066 7.115829 3.443489 16 6 0 -1.476975 7.878986 5.802326 17 6 0 -2.193288 7.229954 8.033624 18 6 0 -0.873903 7.013886 7.765449 19 6 0 2.984719 4.722990 11.280269 20 6 0 0.121519 6.431385 8.682722 21 6 0 -0.114374 6.372659 10.060461 22 6 0 0.817972 5.811171 10.914694 23 6 0 2.013815 5.302972 10.398422 24 6 0 2.264721 5.363629 9.025147 25 6 0 1.323212 5.924289 8.178940 26 6 0 0.067501 9.650291 2.727965 27 6 0 1.176750 9.297973 1.963420 28 6 0 1.279869 9.738288 0.655716 29 6 0 0.315439 10.527886 0.056540 30 6 0 -0.796428 10.886734 0.807875 31 6 0 -0.896782 10.445697 2.113896 32 1 0 4.015515 11.841536 6.094886 33 1 0 0.838722 12.610031 3.519878 34 1 0 0.919203 7.979489 5.321652 35 1 0 -2.207793 8.972030 4.139007 36 1 0 -2.743499 7.004505 8.934322 37 1 0 -1.027573 6.783615 10.475254 38 1 0 0.628539 5.771677 11.980932 39 1 0 3.192367 4.969762 8.626534 40 1 0 1.512460 5.966197 7.113607 41 1 0 1.953138 8.682014 2.395811 42 1 0 0.435103 10.851201 -0.970237 43 1 0 -1.586113 11.502871 0.395083 44 1 0 -0.929125 11.081869 4.837994 45 1 0 -0.242596 10.104510 6.144834 46 1 0 -0.482423 6.499388 3.616602 47 1 0 -2.255695 6.510038 3.627346 48 1 0 -1.374911 7.425187 2.397063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914141 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649272 4.234056 4.798647 0.000000 5 N 5.479454 3.876190 5.597429 2.845146 0.000000 6 N 5.969994 5.179582 6.199135 3.086735 1.352416 7 N 7.663322 5.329628 5.656416 4.499096 2.188530 8 N 2.551466 5.245298 7.418375 2.767779 4.372261 9 N 9.342497 12.663241 13.171312 9.010977 10.138009 10 C 7.248451 5.844677 6.182436 4.066035 2.084225 11 C 6.630683 4.023482 5.252776 3.812410 1.343877 12 C 4.117012 2.997211 5.824924 2.421363 1.448713 13 C 4.044870 2.870168 4.881776 1.406733 2.498921 14 C 2.846841 2.994357 5.875195 2.438541 3.848911 15 C 3.698429 3.805329 5.595543 2.958519 5.056296 16 C 1.734963 4.217057 7.166453 2.939981 4.275570 17 C 1.718592 6.330194 9.533030 4.989451 5.950070 18 C 2.540229 6.337081 8.792237 4.087013 5.351446 19 C 8.188027 11.552865 12.274383 7.982244 9.146175 20 C 3.985085 7.619678 9.494318 4.760997 6.050238 21 C 4.700178 8.699634 10.843882 6.077244 7.035193 22 C 6.072749 9.922709 11.642632 6.961918 7.937301 23 C 6.758696 10.191724 11.229804 6.765853 7.979769 24 C 6.291631 9.292805 9.933293 5.614463 7.126140 25 C 4.977396 7.977516 8.994108 4.480394 6.112080 26 C 5.272490 2.370360 3.620481 2.359772 3.015004 27 C 6.427271 3.618835 2.345969 2.653307 3.658093 28 C 7.589744 4.070819 1.345819 4.036196 4.670664 29 C 7.834287 3.614143 2.349607 4.947249 5.142537 30 C 6.921633 2.343918 3.605512 4.796239 4.704777 31 C 5.608264 1.357258 4.059555 3.682649 3.676437 32 H 8.034903 6.918930 6.829410 4.790688 3.126245 33 H 6.814221 3.423956 5.054554 4.302648 2.133598 34 H 4.124307 4.773496 5.744496 0.976916 3.230559 35 H 2.846434 2.277193 6.219660 3.354742 4.118794 36 H 2.454007 7.243063 10.611569 6.052361 6.878257 37 H 4.423936 8.705077 11.367115 6.577027 7.286569 38 H 6.769693 10.780657 12.688294 7.981389 8.782748 39 H 7.115329 9.735588 9.776776 5.801535 7.451539 40 H 4.919001 7.365072 7.989478 3.635292 5.619854 41 H 6.570228 4.507461 2.584973 2.259648 3.776469 42 H 8.865941 4.503254 2.590041 5.990110 6.109928 43 H 7.357125 2.554438 4.505876 5.762696 5.431499 44 H 4.185086 2.295241 6.140509 3.358886 2.074062 45 H 3.535537 3.823143 6.767165 2.724136 2.043196 46 H 4.195062 4.643161 5.469569 2.620237 5.177940 47 H 3.434947 4.389689 6.570532 3.938311 5.960682 48 H 4.593065 3.474050 4.882171 3.364393 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439521 6.426951 0.000000 9 N 9.144622 11.228614 7.628646 0.000000 10 C 1.317482 1.358406 5.731788 9.912040 0.000000 11 C 2.200812 1.319075 5.662742 11.307513 2.087384 12 C 2.438696 3.602768 3.364994 10.019766 3.476148 13 C 3.302533 4.417277 2.968446 10.002882 4.296662 14 C 4.614013 5.899770 2.476768 10.046210 5.732268 15 C 5.742560 6.936211 3.180504 10.374168 6.786783 16 C 4.724137 6.439210 1.300447 8.885828 5.993799 17 C 6.059917 8.063265 2.302774 7.749628 7.372270 18 C 5.255848 7.376198 1.381629 6.857401 6.558244 19 C 8.219332 10.361653 6.488545 1.157307 9.072259 20 C 5.629172 7.863296 2.467350 5.383863 6.848513 21 C 6.532292 8.778729 3.729624 4.825811 7.706432 22 C 7.247121 9.492265 4.874524 3.504984 8.312774 23 C 7.167561 9.375432 5.086738 2.591423 8.141164 24 C 6.351965 8.521114 4.254074 3.506078 7.329425 25 C 5.530314 7.726224 2.875812 4.827494 6.642151 26 C 4.028891 4.377165 4.428332 11.341614 4.662749 27 C 4.402968 4.488228 5.190651 11.520693 4.788676 28 C 5.485136 5.063764 6.536613 12.836568 5.635148 29 C 6.175040 5.519191 7.206668 13.918827 6.306770 30 C 5.915156 5.425267 6.682983 13.780677 6.211392 31 C 4.909182 4.872604 5.357301 12.556642 5.437324 32 H 2.098146 2.150840 6.352834 9.612638 1.081002 33 H 3.229708 2.145554 6.158319 12.254548 3.146472 34 H 3.240312 5.024788 1.926594 8.153881 4.379527 35 H 5.091817 6.134267 3.316795 10.937740 6.148447 36 H 6.934072 8.957769 3.345121 7.701199 8.230965 37 H 6.902222 9.100673 4.065603 5.629548 8.100238 38 H 8.074614 10.298521 5.830888 3.486540 9.107514 39 H 6.608633 8.667152 4.894245 3.488625 7.466390 40 H 5.125142 7.217612 2.531493 5.640639 6.215436 41 H 4.196925 4.556769 4.942402 10.723178 4.594486 42 H 7.120811 6.243626 8.279354 14.921387 7.130511 43 H 6.708273 6.092771 7.438253 14.686572 6.977203 44 H 3.264804 3.956935 4.075670 10.947857 4.120872 45 H 2.523654 4.182058 2.755810 9.192201 3.748613 46 H 5.638688 6.963335 3.005626 9.656809 6.667040 47 H 6.640037 7.924741 3.473617 10.551760 7.746007 48 H 6.091838 6.952069 4.187220 11.338720 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388749 1.551768 0.000000 14 C 4.799175 2.544830 1.563289 0.000000 15 C 5.896306 3.918945 2.562303 1.535140 0.000000 16 C 5.461458 2.976643 2.526548 1.506890 2.481698 17 C 7.237792 4.808597 4.825693 3.916773 4.665476 18 C 6.683507 4.390952 4.276057 3.673051 4.351086 19 C 10.353851 8.949702 8.925103 8.920527 9.277398 20 C 7.387563 5.362575 5.286361 4.937421 5.489165 21 C 8.365377 6.396204 6.523598 6.143403 6.775201 22 C 9.237265 7.470460 7.587996 7.340621 7.892469 23 C 9.237510 7.659423 7.622381 7.539134 7.942364 24 C 8.361477 6.822455 6.598033 6.600059 6.885327 25 C 7.393950 5.630972 5.346572 5.240356 5.574628 26 C 3.312230 2.515427 1.525467 2.537262 2.998430 27 C 3.733252 3.583268 2.536151 3.621080 3.663095 28 C 4.392394 4.718427 3.805988 4.763875 4.652950 29 C 4.696465 5.075807 4.348174 5.118549 5.093232 30 C 4.363309 4.385912 3.844229 4.417129 4.635803 31 C 3.673414 3.103702 2.557324 3.122599 3.616084 32 H 3.130963 4.462805 5.222115 6.635890 7.636990 33 H 1.080384 2.861607 3.594192 4.875565 5.920572 34 H 4.389722 2.661087 1.930698 2.485958 3.081534 35 H 4.913539 2.739267 2.163948 1.091797 2.153539 36 H 8.160991 5.769705 5.885188 4.952578 5.662064 37 H 8.606936 6.548181 6.812010 6.305736 7.047742 38 H 10.069866 8.328723 8.547209 8.269703 8.869787 39 H 8.610419 7.278965 6.940013 7.076443 7.228337 40 H 6.852243 5.149015 4.634736 4.618808 4.803887 41 H 4.024880 3.829147 2.732846 3.865116 3.816762 42 H 5.526595 6.122712 5.430972 6.168527 6.056251 43 H 5.006319 5.062280 4.689683 5.088591 5.346712 44 H 2.723274 1.089737 2.184721 2.814957 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182303 46 H 6.074398 4.221434 2.782928 2.168995 1.091234 47 H 6.848077 4.711419 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533253 1.473622 4.226556 0.000000 21 C 4.717776 3.027359 2.501028 3.716681 1.399021 22 C 5.973186 4.402408 3.771832 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434115 2.792441 24 C 5.542011 4.933572 3.763131 2.452425 2.418817 25 C 4.160551 3.753885 2.487069 3.717790 1.398217 26 C 3.869706 6.254536 5.763082 10.292248 6.769299 27 C 4.877805 7.244393 6.563975 10.535791 7.381047 28 C 6.127381 8.531594 7.912610 11.871851 8.758437 29 C 6.575978 8.989101 8.555116 12.914874 9.551436 30 C 5.869773 8.217950 7.963214 12.726345 9.094283 31 C 4.530910 6.860402 6.611951 11.482065 7.765379 32 H 6.779001 7.973370 7.071308 8.867043 7.150513 33 H 5.740628 7.649328 7.230131 11.270953 8.083626 34 H 2.445980 4.195735 3.181157 7.097623 3.785461 35 H 2.120253 4.266507 4.331820 9.798681 5.703150 36 H 3.489727 1.079266 2.204935 6.597064 2.932591 37 H 4.820587 2.742201 2.723910 4.581780 2.158159 38 H 6.859235 5.066608 4.644428 2.672500 3.401540 39 H 6.184051 5.870714 4.631896 2.673261 3.401412 40 H 3.783509 4.021950 2.686500 4.590662 2.147845 41 H 4.900498 7.147465 6.293474 9.781187 6.924262 42 H 7.639222 10.054421 9.630715 13.933068 10.621333 43 H 6.510202 8.773471 8.659129 13.614204 9.865137 44 H 3.389474 5.162112 5.012138 9.861867 6.124768 45 H 2.567871 3.954213 3.546392 8.108576 4.479431 46 H 2.769443 4.792794 4.198916 8.597003 5.102445 47 H 2.685324 4.465139 4.391709 9.445777 5.586963 48 H 3.436884 5.699007 5.407379 10.257660 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073290 9.029022 7.928288 6.721089 27 C 8.705546 9.613107 9.370698 8.156637 7.073605 28 C 10.085664 10.994646 10.729913 9.494996 8.434890 29 C 10.841083 11.849027 11.710625 10.531152 9.390532 30 C 10.317578 11.424335 11.447902 10.363343 9.135171 31 C 8.963799 10.093229 10.176078 9.142642 7.883925 32 H 7.917727 8.355845 8.079607 7.322226 6.826829 33 H 9.088038 10.045309 10.103877 9.211504 8.163378 34 H 5.109452 5.999498 5.842561 4.729589 3.542763 35 H 6.797261 8.065744 8.394298 7.543096 6.170720 36 H 2.929115 4.246174 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267683 9.060999 8.686966 7.420030 6.437891 42 H 11.917867 12.915110 12.748395 11.548534 10.429316 43 H 11.041043 12.199889 12.307112 11.269304 10.008655 44 H 7.079170 8.231579 8.542535 7.773749 6.544889 45 H 5.410664 6.504547 6.799939 6.087593 4.905465 46 H 6.455606 7.444919 7.325005 6.171638 4.940242 47 H 6.781526 7.939855 8.095258 7.133349 5.819681 48 H 7.837375 8.942250 8.944776 7.837630 6.554592 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632453 5.621148 6.441427 7.202628 7.212415 33 H 3.159425 3.675127 4.079822 4.074784 3.605334 34 H 3.200655 3.616967 4.999442 5.880498 5.636457 35 H 2.761891 4.036651 4.988413 5.045189 4.093224 36 H 7.308952 8.319965 9.601895 10.029274 9.214225 37 H 8.332917 9.145073 10.510838 11.152258 10.504630 38 H 10.048672 10.634183 12.017435 12.841755 12.370592 39 H 8.152622 8.197146 9.483165 10.611986 10.585484 40 H 5.907141 6.143114 7.482454 8.487877 8.324956 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971734 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319681 3.649375 4.728952 5.435017 5.218845 47 H 4.008405 4.724712 5.634926 5.958564 5.406879 48 H 2.672291 3.194738 3.928178 4.238168 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010035 4.969385 0.000000 35 H 2.826928 7.126647 4.785355 3.487390 0.000000 36 H 7.859414 8.783140 8.577321 5.236159 5.210872 37 H 9.129089 8.378720 9.263231 5.637346 6.806623 38 H 11.024131 9.108257 10.881025 7.021747 8.932123 39 H 9.440416 7.369403 9.486374 5.014775 8.081941 40 H 7.132144 6.467046 7.583491 2.759782 5.632367 41 H 3.363347 5.283856 4.234946 3.181683 4.520640 42 H 3.383818 7.982235 4.839166 6.933177 6.051492 43 H 2.132395 7.998792 4.107307 6.554533 4.561645 44 H 2.797583 5.158133 2.682907 3.643488 2.564175 45 H 4.097905 4.599050 3.786460 2.557952 3.027846 46 H 4.243015 7.410255 6.252578 2.657526 3.060027 47 H 4.430190 8.593119 6.840825 3.887150 2.515054 48 H 3.071201 7.888899 5.748347 3.758115 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744078 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818501 10.104413 7.357880 5.461451 42 H 11.090575 12.234539 13.913006 11.588435 9.506444 43 H 9.720774 11.144200 13.114235 11.544356 9.240913 44 H 6.057785 7.089668 9.035819 8.288400 6.108179 45 H 4.862694 5.513354 7.320680 6.657585 4.598301 46 H 5.800496 6.886152 8.469110 6.398691 4.061145 47 H 5.352238 6.962541 8.868280 7.552861 5.162245 48 H 6.692217 8.111069 9.929675 8.105273 5.719384 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970751 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490865 6.388991 6.052367 4.763451 4.409804 47 H 4.893714 6.871961 5.985336 4.911934 4.828099 48 H 3.557461 5.133461 4.547531 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724465 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708793429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000014 0.000015 -0.000017 Rot= 1.000000 -0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 0.000000398 0.000000061 2 9 0.000000295 0.000000948 0.000000547 3 9 -0.000000182 0.000000531 0.000000055 4 8 -0.000000093 0.000000095 -0.000000101 5 7 0.000000505 -0.000000367 0.000000560 6 7 0.000000423 -0.000000489 0.000000094 7 7 0.000001028 -0.000000472 0.000000526 8 7 -0.000000222 0.000000067 -0.000000076 9 7 -0.000000474 -0.000001780 -0.000000899 10 6 0.000000637 -0.000000333 0.000000422 11 6 0.000000565 0.000000064 0.000000682 12 6 0.000000433 0.000000332 0.000000357 13 6 0.000000041 0.000000174 0.000000143 14 6 -0.000000059 0.000000632 0.000000013 15 6 -0.000000458 0.000000641 -0.000000169 16 6 0.000000018 0.000000233 0.000000095 17 6 -0.000000009 0.000000013 -0.000000051 18 6 -0.000000138 -0.000000149 -0.000000236 19 6 -0.000000407 -0.000001582 -0.000000778 20 6 -0.000000262 -0.000000499 -0.000000421 21 6 -0.000000178 -0.000000745 -0.000000330 22 6 -0.000000384 -0.000000957 -0.000000457 23 6 -0.000000282 -0.000001201 -0.000000675 24 6 -0.000000429 -0.000000978 -0.000000708 25 6 -0.000000430 -0.000000589 -0.000000490 26 6 0.000000132 0.000000512 0.000000156 27 6 -0.000000114 0.000000413 0.000000135 28 6 0.000000005 0.000000621 0.000000057 29 6 0.000000120 0.000000907 0.000000384 30 6 0.000000179 0.000001033 0.000000511 31 6 0.000000229 0.000000806 0.000000321 32 1 0.000000708 -0.000000896 0.000000332 33 1 0.000000685 0.000000255 0.000000629 34 1 -0.000000131 -0.000000119 -0.000000086 35 1 0.000000043 0.000000758 0.000000231 36 1 -0.000000146 0.000000039 -0.000000079 37 1 -0.000000064 -0.000000606 -0.000000214 38 1 -0.000000189 -0.000001182 -0.000000475 39 1 -0.000000520 -0.000001088 -0.000000770 40 1 -0.000000407 -0.000000517 -0.000000476 41 1 -0.000000159 0.000000176 -0.000000068 42 1 0.000000111 0.000001078 0.000000376 43 1 0.000000322 0.000001267 0.000000619 44 1 0.000000483 0.000000347 0.000000535 45 1 0.000000366 -0.000000018 0.000000271 46 1 -0.000000508 0.000000495 -0.000000285 47 1 -0.000000501 0.000000847 -0.000000185 48 1 -0.000000410 0.000000883 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000070 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.59D-11 DEPred=-2.34D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.12860922D-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= 2.43473505D-03 Quartic linear search produced a step of -0.22603. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 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-0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.331874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977347 7.926651 6.672217 2 9 0 -1.993587 10.817224 2.821815 3 9 0 2.363553 9.382190 -0.058456 4 8 0 1.085039 8.419816 4.465509 5 7 0 1.126371 11.195109 5.090714 6 7 0 2.138344 10.916576 5.943566 7 7 0 2.709288 12.614162 4.570786 8 7 0 -0.491436 7.381719 6.489785 9 7 0 3.767669 4.254559 11.992250 10 6 0 3.059527 11.790742 5.592832 11 6 0 1.488238 12.206449 4.283095 12 6 0 -0.102305 10.427922 5.114141 13 6 0 -0.055352 9.191517 4.177613 14 6 0 -1.350350 8.337794 4.372577 15 6 0 -1.366064 7.115829 3.443486 16 6 0 -1.476976 7.878983 5.802324 17 6 0 -2.193291 7.229946 8.033619 18 6 0 -0.873906 7.013882 7.765446 19 6 0 2.984721 4.723006 11.280275 20 6 0 0.121517 6.431384 8.682721 21 6 0 -0.114381 6.372653 10.060459 22 6 0 0.817966 5.811171 10.914694 23 6 0 2.013815 5.302982 10.398426 24 6 0 2.264726 5.363644 9.025152 25 6 0 1.323216 5.924298 8.178943 26 6 0 0.067498 9.650294 2.727965 27 6 0 1.176744 9.297972 1.963416 28 6 0 1.279862 9.738289 0.655712 29 6 0 0.315433 10.527893 0.056541 30 6 0 -0.796431 10.886743 0.807879 31 6 0 -0.896784 10.445704 2.113900 32 1 0 4.015525 11.841516 6.094884 33 1 0 0.838730 12.610027 3.519883 34 1 0 0.919202 7.979484 5.321646 35 1 0 -2.207794 8.972028 4.139005 36 1 0 -2.743503 7.004494 8.934316 37 1 0 -1.027585 6.783601 10.475250 38 1 0 0.628529 5.771673 11.980931 39 1 0 3.192376 4.969786 8.626541 40 1 0 1.512468 5.966211 7.113610 41 1 0 1.953131 8.682010 2.395804 42 1 0 0.435095 10.851210 -0.970235 43 1 0 -1.586114 11.502884 0.395091 44 1 0 -0.929121 11.081868 4.838000 45 1 0 -0.242592 10.104503 6.144835 46 1 0 -0.482421 6.499388 3.616600 47 1 0 -2.255694 6.510037 3.627341 48 1 0 -1.374908 7.425187 2.397060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914142 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649274 4.234056 4.798647 0.000000 5 N 5.479458 3.876188 5.597432 2.845143 0.000000 6 N 5.969998 5.179580 6.199139 3.086732 1.352415 7 N 7.663327 5.329626 5.656417 4.499089 2.188530 8 N 2.551467 5.245298 7.418376 2.767781 4.372258 9 N 9.342497 12.663235 13.171319 9.010977 10.137992 10 C 7.248456 5.844675 6.182439 4.066030 2.084225 11 C 6.630688 4.023480 5.252778 3.812405 1.343877 12 C 4.117016 2.997209 5.824926 2.421362 1.448713 13 C 4.044872 2.870168 4.881776 1.406733 2.498920 14 C 2.846841 2.994360 5.875192 2.438541 3.848910 15 C 3.698427 3.805337 5.595537 2.958517 5.056295 16 C 1.734963 4.217058 7.166452 2.939983 4.275570 17 C 1.718592 6.330194 9.533030 4.989454 5.950073 18 C 2.540229 6.337080 8.792238 4.087016 5.351444 19 C 8.188027 11.552860 12.274390 7.982245 9.146160 20 C 3.985085 7.619676 9.494322 4.760999 6.050233 21 C 4.700177 8.699632 10.843888 6.077249 7.035191 22 C 6.072749 9.922706 11.642639 6.961922 7.937295 23 C 6.758696 10.191720 11.229809 6.765854 7.979757 24 C 6.291632 9.292801 9.933297 5.614463 7.126123 25 C 4.977397 7.977513 8.994112 4.480394 6.112066 26 C 5.272490 2.370360 3.620481 2.359772 3.015004 27 C 6.427270 3.618835 2.345969 2.653307 3.658095 28 C 7.589742 4.070819 1.345819 4.036196 4.670667 29 C 7.834285 3.614143 2.349607 4.947250 5.142538 30 C 6.921632 2.343918 3.605512 4.796239 4.704778 31 C 5.608264 1.357258 4.059555 3.682650 3.676437 32 H 8.034907 6.918929 6.829413 4.790682 3.126245 33 H 6.814225 3.423954 5.054555 4.302644 2.133599 34 H 4.124309 4.773496 5.744496 0.976916 3.230556 35 H 2.846434 2.277196 6.219656 3.354742 4.118798 36 H 2.454007 7.243062 10.611569 6.052364 6.878259 37 H 4.423934 8.705075 11.367120 6.577033 7.286573 38 H 6.769691 10.780654 12.688301 7.981393 8.782744 39 H 7.115330 9.735584 9.776780 5.801532 7.451517 40 H 4.919003 7.365070 7.989480 3.635288 5.619836 41 H 6.570227 4.507461 2.584973 2.259648 3.776472 42 H 8.865939 4.503254 2.590041 5.990110 6.109930 43 H 7.357124 2.554438 4.505876 5.762696 5.431499 44 H 4.185089 2.295240 6.140512 3.358886 2.074062 45 H 3.535542 3.823142 6.767166 2.724134 2.043196 46 H 4.195060 4.643169 5.469566 2.620234 5.177936 47 H 3.434945 4.389696 6.570525 3.938309 5.960681 48 H 4.593064 3.474061 4.882162 3.364388 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439517 6.426947 0.000000 9 N 9.144602 11.228592 7.628646 0.000000 10 C 1.317482 1.358406 5.731784 9.912017 0.000000 11 C 2.200812 1.319075 5.662738 11.307495 2.087384 12 C 2.438695 3.602768 3.364991 10.019755 3.476148 13 C 3.302532 4.417275 2.968447 10.002880 4.296660 14 C 4.614012 5.899768 2.476768 10.046211 5.732267 15 C 5.742556 6.936207 3.180504 10.374172 6.786778 16 C 4.724136 6.439209 1.300447 8.885829 5.993797 17 C 6.059920 8.063268 2.302774 7.749628 7.372273 18 C 5.255846 7.376196 1.381628 6.857402 6.558242 19 C 8.219314 10.361633 6.488545 1.157307 9.072237 20 C 5.629165 7.863289 2.467350 5.383863 6.848506 21 C 6.532290 8.778727 3.729624 4.825811 7.706431 22 C 7.247115 9.492258 4.874524 3.504984 8.312767 23 C 7.167546 9.375416 5.086738 2.591423 8.141147 24 C 6.351944 8.521092 4.254074 3.506078 7.329400 25 C 5.530296 7.726207 2.875812 4.827494 6.642131 26 C 4.028892 4.377163 4.428332 11.341614 4.662748 27 C 4.402970 4.488227 5.190652 11.520696 4.788677 28 C 5.485139 5.063764 6.536614 12.836572 5.635150 29 C 6.175042 5.519191 7.206669 13.918830 6.306771 30 C 5.915156 5.425266 6.682983 13.780676 6.211392 31 C 4.909182 4.872602 5.357302 12.556640 5.437324 32 H 2.098146 2.150840 6.352828 9.612610 1.081002 33 H 3.229708 2.145554 6.158317 12.254532 3.146472 34 H 3.240309 5.024783 1.926596 8.153882 4.379523 35 H 5.091819 6.134270 3.316796 10.937739 6.148450 36 H 6.934075 8.957773 3.345121 7.701199 8.230969 37 H 6.902227 9.100679 4.065603 5.629547 8.100244 38 H 8.074611 10.298518 5.830889 3.486540 9.107511 39 H 6.608604 8.667123 4.894244 3.488626 7.466357 40 H 5.125118 7.217589 2.531493 5.640640 6.215410 41 H 4.196928 4.556769 4.942403 10.723183 4.594488 42 H 7.120813 6.243626 8.279355 14.921390 7.130513 43 H 6.708273 6.092770 7.438253 14.686570 6.977202 44 H 3.264804 3.956937 4.075667 10.947844 4.120872 45 H 2.523653 4.182058 2.755806 9.192187 3.748613 46 H 5.638682 6.963329 3.005625 9.656813 6.667032 47 H 6.640034 7.924738 3.473617 10.551767 7.746003 48 H 6.091834 6.952065 4.187220 11.338724 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551768 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535140 0.000000 16 C 5.461457 2.976643 2.526548 1.506890 2.481697 17 C 7.237795 4.808599 4.825695 3.916773 4.665474 18 C 6.683505 4.390951 4.276058 3.673051 4.351085 19 C 10.353835 8.949692 8.925102 8.920528 9.277402 20 C 7.387558 5.362571 5.286361 4.937421 5.489165 21 C 8.365375 6.396202 6.523600 6.143403 6.775201 22 C 9.237259 7.470455 7.587997 7.340621 7.892469 23 C 9.237497 7.659414 7.622379 7.539134 7.942366 24 C 8.361460 6.822444 6.598030 6.600060 6.885330 25 C 7.393935 5.630963 5.346570 5.240356 5.574632 26 C 3.312229 2.515428 1.525467 2.537262 2.998430 27 C 3.733253 3.583270 2.536151 3.621077 3.663091 28 C 4.392396 4.718429 3.805988 4.763873 4.652946 29 C 4.696465 5.075808 4.348174 5.118548 5.093232 30 C 4.363309 4.385912 3.844229 4.417130 4.635807 31 C 3.673413 3.103701 2.557324 3.122600 3.616088 32 H 3.130963 4.462804 5.222112 6.635888 7.636984 33 H 1.080384 2.861607 3.594190 4.875565 5.920572 34 H 4.389718 2.661087 1.930697 2.485957 3.081530 35 H 4.913542 2.739270 2.163948 1.091797 2.153539 36 H 8.160994 5.769707 5.885189 4.952578 5.662062 37 H 8.606941 6.548183 6.812013 6.305736 7.047740 38 H 10.069862 8.328720 8.547210 8.269703 8.869787 39 H 8.610395 7.278951 6.940008 7.076443 7.228342 40 H 6.852224 5.149003 4.634732 4.618809 4.803892 41 H 4.024881 3.829149 2.732846 3.865113 3.816755 42 H 5.526596 6.122713 5.430972 6.168526 6.056252 43 H 5.006318 5.062279 4.689683 5.088593 5.346718 44 H 2.723275 1.089737 2.184722 2.814959 4.226708 45 H 3.298488 1.089316 2.176824 2.736656 4.182302 46 H 6.074394 4.221433 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512070 2.171571 1.091891 48 H 5.883469 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542011 4.933572 3.763131 2.452426 2.418817 25 C 4.160551 3.753885 2.487070 3.717790 1.398217 26 C 3.869706 6.254536 5.763083 10.292248 6.769300 27 C 4.877805 7.244394 6.563976 10.535794 7.381050 28 C 6.127380 8.531594 7.912612 11.871855 8.758439 29 C 6.575977 8.989101 8.555116 12.914876 9.551438 30 C 5.869773 8.217950 7.963215 12.726344 9.094283 31 C 4.530911 6.860402 6.611951 11.482063 7.765379 32 H 6.778999 7.973373 7.071305 8.867019 7.150505 33 H 5.740628 7.649330 7.230130 11.270939 8.083621 34 H 2.445981 4.195738 3.181160 7.097624 3.785464 35 H 2.120253 4.266507 4.331821 9.798680 5.703150 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820586 2.742199 2.723910 4.581780 2.158159 38 H 6.859235 5.066607 4.644428 2.672500 3.401540 39 H 6.184051 5.870715 4.631896 2.673261 3.401412 40 H 3.783510 4.021951 2.686500 4.590662 2.147845 41 H 4.900496 7.147466 6.293476 9.781192 6.924265 42 H 7.639222 10.054420 9.630716 13.933071 10.621335 43 H 6.510203 8.773470 8.659129 13.614203 9.865137 44 H 3.389475 5.162114 5.012136 9.861855 6.124763 45 H 2.567871 3.954215 3.546389 8.108563 4.479424 46 H 2.769442 4.792791 4.198914 8.597006 5.102445 47 H 2.685324 4.465137 4.391709 9.445783 5.586965 48 H 3.436884 5.699006 5.407378 10.257663 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073291 9.029022 7.928287 6.721088 27 C 8.705550 9.613111 9.370701 8.156639 7.073606 28 C 10.085667 10.994650 10.729917 9.494998 8.434892 29 C 10.841086 11.849030 11.710627 10.531153 9.390534 30 C 10.317579 11.424335 11.447902 10.363343 9.135170 31 C 8.963800 10.093228 10.176077 9.142641 7.883924 32 H 7.917725 8.355837 8.079588 7.322198 6.826807 33 H 9.088036 10.045304 10.103865 9.211488 8.163366 34 H 5.109456 5.999502 5.842562 4.729588 3.542761 35 H 6.797260 8.065744 8.394298 7.543096 6.170720 36 H 2.929113 4.246173 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267688 9.061005 8.686971 7.420033 6.437893 42 H 11.917869 12.915113 12.748398 11.548536 10.429318 43 H 11.041042 12.199888 12.307111 11.269303 10.008655 44 H 7.079166 8.231572 8.542525 7.773737 6.544880 45 H 5.410661 6.504540 6.799927 6.087578 4.905452 46 H 6.455604 7.444920 7.325008 6.171642 4.940245 47 H 6.781526 7.939856 8.095262 7.133356 5.819687 48 H 7.837374 8.942250 8.944778 7.837633 6.554594 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621149 6.441428 7.202629 7.212415 33 H 3.159424 3.675126 4.079822 4.074784 3.605333 34 H 3.200654 3.616967 4.999441 5.880498 5.636457 35 H 2.761889 4.036647 4.988409 5.045186 4.093223 36 H 7.308952 8.319966 9.601895 10.029273 9.214224 37 H 8.332920 9.145078 10.510843 11.152261 10.504631 38 H 10.048674 10.634188 12.017440 12.841758 12.370592 39 H 8.152621 8.197147 9.483167 10.611987 10.585483 40 H 5.907139 6.143114 7.482455 8.487878 8.324956 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916944 4.971736 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422337 46 H 3.319683 3.649373 4.728952 5.435021 5.218851 47 H 4.008405 4.724707 5.634922 5.958563 5.406882 48 H 2.672290 3.194730 3.928173 4.238168 3.852597 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010030 4.969382 0.000000 35 H 2.826927 7.126648 4.785359 3.487390 0.000000 36 H 7.859413 8.783144 8.577324 5.236162 5.210872 37 H 9.129090 8.378727 9.263234 5.637353 6.806623 38 H 11.024131 9.108254 10.881021 7.021752 8.932123 39 H 9.440414 7.369365 9.486353 5.014772 8.081941 40 H 7.132143 6.467017 7.583475 2.759777 5.632368 41 H 3.363347 5.283857 4.234946 3.181683 4.520637 42 H 3.383818 7.982236 4.839165 6.933177 6.051489 43 H 2.132395 7.998792 4.107306 6.554533 4.561645 44 H 2.797583 5.158134 2.682909 3.643488 2.564181 45 H 4.097905 4.599050 3.786460 2.557950 3.027850 46 H 4.243020 7.410246 6.252577 2.657521 3.060027 47 H 4.430194 8.593114 6.840825 3.887146 2.515053 48 H 3.071206 7.888893 5.748347 3.758110 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818507 10.104420 7.357882 5.461451 42 H 11.090575 12.234541 13.913009 11.588437 9.506446 43 H 9.720773 11.144200 13.114234 11.544355 9.240913 44 H 6.057786 7.089667 9.035813 8.288386 6.108168 45 H 4.862697 5.513356 7.320676 6.657566 4.598285 46 H 5.800493 6.886149 8.469109 6.398697 4.061150 47 H 5.352235 6.962538 8.868280 7.552870 5.162253 48 H 6.692215 8.111067 9.929675 8.105277 5.719388 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490859 6.388995 6.052375 4.763453 4.409801 47 H 4.893705 6.871960 5.985341 4.911938 4.828099 48 H 3.557449 5.133461 4.547539 4.419076 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724465 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711175696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 -0.000003 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000349 0.000000042 2 9 0.000000289 0.000000918 0.000000543 3 9 -0.000000153 0.000000537 0.000000045 4 8 -0.000000131 -0.000000075 -0.000000065 5 7 0.000000529 -0.000000093 0.000000460 6 7 0.000000533 -0.000000507 0.000000246 7 7 0.000000775 -0.000000368 0.000000580 8 7 -0.000000171 0.000000111 -0.000000178 9 7 -0.000000535 -0.000001809 -0.000000975 10 6 0.000000681 -0.000000507 0.000000399 11 6 0.000000654 0.000000006 0.000000513 12 6 0.000000371 0.000000198 0.000000369 13 6 0.000000076 0.000000205 0.000000134 14 6 -0.000000088 0.000000510 0.000000018 15 6 -0.000000478 0.000000653 -0.000000185 16 6 -0.000000093 0.000000297 -0.000000041 17 6 -0.000000043 0.000000148 -0.000000021 18 6 -0.000000228 -0.000000221 -0.000000102 19 6 -0.000000289 -0.000001591 -0.000000649 20 6 -0.000000214 -0.000000484 -0.000000379 21 6 -0.000000185 -0.000000738 -0.000000353 22 6 -0.000000329 -0.000000955 -0.000000461 23 6 -0.000000391 -0.000001176 -0.000000699 24 6 -0.000000433 -0.000001020 -0.000000722 25 6 -0.000000403 -0.000000572 -0.000000478 26 6 0.000000130 0.000000508 0.000000205 27 6 -0.000000084 0.000000431 0.000000117 28 6 -0.000000009 0.000000627 0.000000112 29 6 0.000000104 0.000000913 0.000000353 30 6 0.000000177 0.000001019 0.000000479 31 6 0.000000228 0.000000800 0.000000384 32 1 0.000000701 -0.000000852 0.000000375 33 1 0.000000722 0.000000221 0.000000675 34 1 -0.000000074 -0.000000014 -0.000000115 35 1 0.000000075 0.000000828 0.000000268 36 1 -0.000000112 0.000000044 -0.000000086 37 1 -0.000000050 -0.000000565 -0.000000217 38 1 -0.000000164 -0.000001161 -0.000000474 39 1 -0.000000537 -0.000001151 -0.000000771 40 1 -0.000000429 -0.000000556 -0.000000506 41 1 -0.000000133 0.000000203 -0.000000061 42 1 0.000000103 0.000001075 0.000000386 43 1 0.000000310 0.000001246 0.000000612 44 1 0.000000488 0.000000343 0.000000490 45 1 0.000000350 0.000000021 0.000000308 46 1 -0.000000528 0.000000498 -0.000000306 47 1 -0.000000517 0.000000834 -0.000000185 48 1 -0.000000412 0.000000874 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.05D-11 DEPred=-8.33D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.18180544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 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0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.403238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977350 7.926636 6.672213 2 9 0 -1.993587 10.817220 2.821812 3 9 0 2.363561 9.382194 -0.058450 4 8 0 1.085037 8.419813 4.465509 5 7 0 1.126371 11.195108 5.090714 6 7 0 2.138345 10.916574 5.943565 7 7 0 2.709286 12.614164 4.570788 8 7 0 -0.491435 7.381723 6.489787 9 7 0 3.767671 4.254559 11.992250 10 6 0 3.059527 11.790742 5.592832 11 6 0 1.488237 12.206450 4.283096 12 6 0 -0.102304 10.427921 5.114141 13 6 0 -0.055353 9.191515 4.177613 14 6 0 -1.350352 8.337796 4.372578 15 6 0 -1.366075 7.115834 3.443482 16 6 0 -1.476977 7.878980 5.802324 17 6 0 -2.193293 7.229935 8.033617 18 6 0 -0.873905 7.013880 7.765446 19 6 0 2.984723 4.723008 11.280275 20 6 0 0.121518 6.431386 8.682721 21 6 0 -0.114376 6.372661 10.060460 22 6 0 0.817972 5.811180 10.914696 23 6 0 2.013818 5.302985 10.398426 24 6 0 2.264725 5.363640 9.025151 25 6 0 1.323215 5.924295 8.178942 26 6 0 0.067499 9.650292 2.727965 27 6 0 1.176747 9.297973 1.963419 28 6 0 1.279867 9.738291 0.655715 29 6 0 0.315438 10.527892 0.056542 30 6 0 -0.796428 10.886740 0.807878 31 6 0 -0.896783 10.445701 2.113898 32 1 0 4.015524 11.841517 6.094885 33 1 0 0.838728 12.610029 3.519885 34 1 0 0.919201 7.979485 5.321649 35 1 0 -2.207795 8.972035 4.139011 36 1 0 -2.743505 7.004477 8.934312 37 1 0 -1.027577 6.783614 10.475251 38 1 0 0.628538 5.771687 11.980933 39 1 0 3.192373 4.969776 8.626539 40 1 0 1.512464 5.966201 7.113609 41 1 0 1.953135 8.682012 2.395808 42 1 0 0.435102 10.851209 -0.970234 43 1 0 -1.586112 11.502880 0.395088 44 1 0 -0.929121 11.081868 4.837998 45 1 0 -0.242592 10.104503 6.144835 46 1 0 -0.482432 6.499392 3.616588 47 1 0 -2.255704 6.510043 3.627341 48 1 0 -1.374926 7.425196 2.397058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914149 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649275 4.234056 4.798646 0.000000 5 N 5.479469 3.876191 5.597427 2.845146 0.000000 6 N 5.970008 5.179583 6.199131 3.086734 1.352415 7 N 7.663338 5.329629 5.656412 4.499095 2.188530 8 N 2.551467 5.245296 7.418375 2.767778 4.372254 9 N 9.342497 12.663236 13.171314 9.010976 10.137992 10 C 7.248467 5.844678 6.182431 4.066034 2.084225 11 C 6.630698 4.023483 5.252774 3.812409 1.343877 12 C 4.117026 2.997212 5.824923 2.421363 1.448713 13 C 4.044876 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994356 5.875196 2.438541 3.848910 15 C 3.698420 3.805325 5.595543 2.958521 5.056297 16 C 1.734963 4.217059 7.166453 2.939981 4.275572 17 C 1.718592 6.330198 9.533031 4.989453 5.950079 18 C 2.540229 6.337081 8.792237 4.087014 5.351445 19 C 8.188027 11.552861 12.274385 7.982243 9.146159 20 C 3.985085 7.619676 9.494319 4.760996 6.050231 21 C 4.700178 8.699630 10.843883 6.077244 7.035185 22 C 6.072749 9.922705 11.642633 6.961918 7.937289 23 C 6.758696 10.191720 11.229805 6.765852 7.979755 24 C 6.291631 9.292802 9.933294 5.614462 7.126125 25 C 4.977395 7.977515 8.994110 4.480393 6.112068 26 C 5.272494 2.370360 3.620481 2.359771 3.015004 27 C 6.427273 3.618835 2.345969 2.653306 3.658092 28 C 7.589746 4.070819 1.345819 4.036195 4.670663 29 C 7.834290 3.614143 2.349607 4.947249 5.142536 30 C 6.921638 2.343918 3.605512 4.796239 4.704778 31 C 5.608270 1.357258 4.059555 3.682649 3.676438 32 H 8.034917 6.918931 6.829405 4.790687 3.126245 33 H 6.814235 3.423957 5.054554 4.302649 2.133599 34 H 4.124310 4.773496 5.744496 0.976916 3.230555 35 H 2.846434 2.277193 6.219662 3.354741 4.118793 36 H 2.454007 7.243068 10.611570 6.052363 6.878268 37 H 4.423936 8.705072 11.367115 6.577027 7.286564 38 H 6.769693 10.780651 12.688294 7.981388 8.782736 39 H 7.115328 9.735586 9.776778 5.801533 7.451522 40 H 4.919001 7.365073 7.989480 3.635290 5.619843 41 H 6.570229 4.507461 2.584973 2.259647 3.776468 42 H 8.865944 4.503254 2.590041 5.990109 6.109927 43 H 7.357130 2.554438 4.505876 5.762696 5.431500 44 H 4.185102 2.295242 6.140509 3.358886 2.074062 45 H 3.535553 3.823144 6.767164 2.724136 2.043196 46 H 4.195056 4.643156 5.469563 2.620237 5.177939 47 H 3.434931 4.389688 6.570534 3.938311 5.960682 48 H 4.593056 3.474044 4.882176 3.364398 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439513 6.426944 0.000000 9 N 9.144602 11.228592 7.628647 0.000000 10 C 1.317482 1.358406 5.731781 9.912017 0.000000 11 C 2.200812 1.319075 5.662735 11.307494 2.087384 12 C 2.438696 3.602768 3.364988 10.019755 3.476148 13 C 3.302533 4.417277 2.968444 10.002879 4.296661 14 C 4.614012 5.899769 2.476769 10.046213 5.732268 15 C 5.742560 6.936211 3.180513 10.374183 6.786783 16 C 4.724138 6.439212 1.300447 8.885829 5.993800 17 C 6.059926 8.063274 2.302774 7.749627 7.372280 18 C 5.255846 7.376197 1.381629 6.857402 6.558243 19 C 8.219312 10.361633 6.488546 1.157307 9.072237 20 C 5.629163 7.863287 2.467350 5.383863 6.848504 21 C 6.532283 8.778720 3.729623 4.825812 7.706424 22 C 7.247108 9.492251 4.874523 3.504984 8.312760 23 C 7.167544 9.375414 5.086739 2.591423 8.141145 24 C 6.351946 8.521096 4.254075 3.506078 7.329404 25 C 5.530299 7.726210 2.875813 4.827494 6.642135 26 C 4.028890 4.377165 4.428330 11.341612 4.662748 27 C 4.402966 4.488226 5.190650 11.520693 4.788674 28 C 5.485134 5.063761 6.536613 12.836569 5.635146 29 C 6.175039 5.519190 7.206668 13.918827 6.306768 30 C 5.915156 5.425267 6.682982 13.780675 6.211392 31 C 4.909182 4.872604 5.357300 12.556639 5.437325 32 H 2.098146 2.150840 6.352825 9.612610 1.081002 33 H 3.229708 2.145554 6.158314 12.254532 3.146472 34 H 3.240306 5.024783 1.926593 8.153880 4.379522 35 H 5.091815 6.134266 3.316794 10.937739 6.148446 36 H 6.934085 8.957782 3.345121 7.701198 8.230978 37 H 6.902217 9.100668 4.065601 5.629548 8.100233 38 H 8.074602 10.298508 5.830887 3.486540 9.107501 39 H 6.608611 8.667131 4.894246 3.488626 7.466365 40 H 5.125126 7.217598 2.531496 5.640639 6.215420 41 H 4.196922 4.556766 4.942401 10.723179 4.594483 42 H 7.120809 6.243624 8.279354 14.921387 7.130509 43 H 6.708273 6.092772 7.438252 14.686569 6.977203 44 H 3.264804 3.956936 4.075664 10.947845 4.120872 45 H 2.523654 4.182058 2.755802 9.192188 3.748613 46 H 5.638688 6.963333 3.005638 9.656830 6.667039 47 H 6.640036 7.924741 3.473624 10.551775 7.746007 48 H 6.091840 6.952070 4.187228 11.338737 6.995380 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544830 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535140 0.000000 16 C 5.461460 2.976645 2.526549 1.506890 2.481698 17 C 7.237801 4.808605 4.825697 3.916773 4.665473 18 C 6.683506 4.390952 4.276057 3.673051 4.351091 19 C 10.353834 8.949692 8.925101 8.920530 9.277412 20 C 7.387556 5.362570 5.286359 4.937422 5.489174 21 C 8.365369 6.396198 6.523596 6.143403 6.775208 22 C 9.237253 7.470451 7.587993 7.340622 7.892478 23 C 9.237495 7.659413 7.622378 7.539136 7.942376 24 C 8.361463 6.822446 6.598031 6.600062 6.885341 25 C 7.393938 5.630965 5.346570 5.240359 5.574641 26 C 3.312231 2.515427 1.525467 2.537262 2.998429 27 C 3.733252 3.583267 2.536151 3.621080 3.663095 28 C 4.392394 4.718426 3.805988 4.763875 4.652949 29 C 4.696464 5.075806 4.348174 5.118549 5.093230 30 C 4.363310 4.385912 3.844229 4.417129 4.635800 31 C 3.673415 3.103702 2.557324 3.122599 3.616081 32 H 3.130963 4.462804 5.222114 6.635889 7.636990 33 H 1.080384 2.861606 3.594193 4.875565 5.920572 34 H 4.389718 2.661085 1.930697 2.485960 3.081541 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161003 5.769715 5.885191 4.952578 5.662060 37 H 8.606931 6.548176 6.812008 6.305735 7.047746 38 H 10.069853 8.328714 8.547206 8.269703 8.869796 39 H 8.610402 7.278955 6.940011 7.076447 7.228353 40 H 6.852232 5.149009 4.634735 4.618813 4.803902 41 H 4.024879 3.829146 2.732846 3.865117 3.816764 42 H 5.526595 6.122712 5.430972 6.168527 6.056249 43 H 5.006320 5.062280 4.689683 5.088591 5.346709 44 H 2.723274 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736655 4.182303 46 H 6.074396 4.221434 2.782926 2.168994 1.091234 47 H 6.848077 4.711419 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869707 6.254538 5.763082 10.292246 6.769298 27 C 4.877805 7.244395 6.563975 10.535791 7.381047 28 C 6.127382 8.531595 7.912611 11.871852 8.758437 29 C 6.575978 8.989103 8.555116 12.914873 9.551436 30 C 5.869774 8.217953 7.963215 12.726343 9.094282 31 C 4.530912 6.860405 6.611952 11.482063 7.765378 32 H 6.779001 7.973379 7.071306 8.867017 7.150503 33 H 5.740631 7.649336 7.230130 11.270938 8.083619 34 H 2.445981 4.195737 3.181158 7.097622 3.785461 35 H 2.120252 4.266507 4.331819 9.798680 5.703148 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820585 2.742202 2.723910 4.581781 2.158159 38 H 6.859234 5.066608 4.644428 2.672500 3.401540 39 H 6.184052 5.870713 4.631896 2.673261 3.401412 40 H 3.783511 4.021949 2.686500 4.590662 2.147845 41 H 4.900497 7.147466 6.293475 9.781188 6.924262 42 H 7.639223 10.054423 9.630716 13.933068 10.621333 43 H 6.510204 8.773474 8.659130 13.614202 9.865136 44 H 3.389477 5.162121 5.012137 9.861856 6.124762 45 H 2.567873 3.954222 3.546391 8.108564 4.479423 46 H 2.769445 4.792795 4.198925 8.597023 5.102459 47 H 2.685322 4.465132 4.391711 9.445791 5.586970 48 H 3.436884 5.699004 5.407383 10.257676 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033768 9.073288 9.029020 7.928287 6.721088 27 C 8.705546 9.613106 9.370697 8.156637 7.073605 28 C 10.085663 10.994645 10.729913 9.494997 8.434891 29 C 10.841082 11.849026 11.710624 10.531152 9.390533 30 C 10.317576 11.424332 11.447900 10.363342 9.135170 31 C 8.963797 10.093226 10.176076 9.142641 7.883924 32 H 7.917717 8.355829 8.079585 7.322202 6.826810 33 H 9.088030 10.045298 10.103863 9.211491 8.163368 34 H 5.109451 5.999497 5.842559 4.729588 3.542761 35 H 6.797257 8.065741 8.394297 7.543097 6.170721 36 H 2.929116 4.246174 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267683 9.061000 8.686967 7.420031 6.437891 42 H 11.917866 12.915109 12.748395 11.548535 10.429317 43 H 11.041040 12.199886 12.307110 11.269303 10.008655 44 H 7.079162 8.231569 8.542525 7.773739 6.544882 45 H 5.410657 6.504537 6.799927 6.087581 4.905455 46 H 6.455619 7.444936 7.325025 6.171658 4.940261 47 H 6.781532 7.939863 8.095270 7.133363 5.819693 48 H 7.837382 8.942260 8.944790 7.837646 6.554606 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621146 6.441424 7.202626 7.212414 33 H 3.159427 3.675127 4.079823 4.074785 3.605336 34 H 3.200655 3.616967 4.999442 5.880499 5.636457 35 H 2.761892 4.036652 4.988415 5.045191 4.093226 36 H 7.308955 8.319967 9.601897 10.029276 9.214228 37 H 8.332915 9.145072 10.510837 11.152256 10.504627 38 H 10.048669 10.634182 12.017435 12.841753 12.370588 39 H 8.152622 8.197147 9.483166 10.611987 10.585484 40 H 5.907141 6.143115 7.482456 8.487879 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984993 4.916942 4.971734 4.037023 45 H 3.460847 4.488792 5.708102 6.128455 5.422337 46 H 3.319675 3.649370 4.728946 5.435010 5.218838 47 H 4.008405 4.724713 5.634928 5.958565 5.406879 48 H 2.672291 3.194742 3.928181 4.238168 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010029 4.969383 0.000000 35 H 2.826929 7.126645 4.785355 3.487391 0.000000 36 H 7.859418 8.783153 8.577332 5.236162 5.210871 37 H 9.129086 8.378715 9.263224 5.637346 6.806617 38 H 11.024127 9.108242 10.881013 7.021746 8.932119 39 H 9.440415 7.369374 9.486360 5.014774 8.081943 40 H 7.132145 6.467027 7.583483 2.759781 5.632370 41 H 3.363346 5.283851 4.234946 3.181683 4.520642 42 H 3.383818 7.982232 4.839166 6.933177 6.051494 43 H 2.132395 7.998792 4.107309 6.554534 4.561647 44 H 2.797584 5.158133 2.682907 3.643486 2.564174 45 H 4.097905 4.599051 3.786459 2.557949 3.027843 46 H 4.243008 7.410254 6.252576 2.657534 3.060027 47 H 4.430190 8.593118 6.840825 3.887154 2.515056 48 H 3.071197 7.888901 5.748348 3.758124 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.708752 2.456378 0.000000 39 H 6.282466 4.951335 4.297472 0.000000 40 H 4.744075 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818501 10.104413 7.357881 5.461452 42 H 11.090578 12.234537 13.913004 11.588436 9.506447 43 H 9.720778 11.144197 13.114231 11.544356 9.240915 44 H 6.057796 7.089661 9.035808 8.288390 6.108173 45 H 4.862706 5.513349 7.320670 6.657572 4.598292 46 H 5.800496 6.886162 8.469125 6.398713 4.061165 47 H 5.352228 6.962543 8.868287 7.552876 5.162259 48 H 6.692212 8.111072 9.929684 8.105292 5.719401 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970751 4.510913 0.000000 45 H 4.571641 7.186170 6.067956 1.770419 0.000000 46 H 3.490862 6.388984 6.052360 4.763451 4.409806 47 H 4.893715 6.871962 5.985335 4.911934 4.828099 48 H 3.557468 5.133461 4.547525 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4709275125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000022 -0.000002 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000526 0.000000111 2 9 0.000000326 0.000000915 0.000000514 3 9 -0.000000178 0.000000510 0.000000009 4 8 -0.000000076 0.000000027 -0.000000077 5 7 0.000000553 -0.000000117 0.000000343 6 7 0.000000519 -0.000000399 0.000000321 7 7 0.000000751 -0.000000346 0.000000490 8 7 -0.000000154 -0.000000204 -0.000000061 9 7 -0.000000610 -0.000001686 -0.000001018 10 6 0.000000637 -0.000000656 0.000000446 11 6 0.000000713 0.000000014 0.000000644 12 6 0.000000327 0.000000092 0.000000368 13 6 0.000000172 0.000000354 0.000000138 14 6 -0.000000135 0.000000477 0.000000114 15 6 -0.000000391 0.000000728 -0.000000121 16 6 -0.000000269 0.000000450 -0.000000056 17 6 -0.000000130 0.000000086 -0.000000102 18 6 -0.000000131 -0.000000144 -0.000000211 19 6 -0.000000069 -0.000001780 -0.000000490 20 6 -0.000000251 -0.000000530 -0.000000298 21 6 -0.000000174 -0.000000712 -0.000000445 22 6 -0.000000404 -0.000001016 -0.000000456 23 6 -0.000000538 -0.000001080 -0.000000736 24 6 -0.000000415 -0.000000903 -0.000000867 25 6 -0.000000386 -0.000000649 -0.000000480 26 6 0.000000033 0.000000556 0.000000210 27 6 -0.000000036 0.000000399 0.000000046 28 6 -0.000000012 0.000000596 0.000000194 29 6 0.000000075 0.000000943 0.000000314 30 6 0.000000252 0.000001039 0.000000446 31 6 0.000000198 0.000000836 0.000000453 32 1 0.000000724 -0.000000853 0.000000321 33 1 0.000000718 0.000000219 0.000000640 34 1 -0.000000141 -0.000000093 -0.000000113 35 1 0.000000000 0.000000739 0.000000205 36 1 -0.000000087 0.000000045 -0.000000085 37 1 -0.000000080 -0.000000621 -0.000000205 38 1 -0.000000179 -0.000001220 -0.000000456 39 1 -0.000000471 -0.000001087 -0.000000743 40 1 -0.000000395 -0.000000480 -0.000000482 41 1 -0.000000161 0.000000178 -0.000000074 42 1 0.000000095 0.000001067 0.000000397 43 1 0.000000314 0.000001267 0.000000620 44 1 0.000000485 0.000000356 0.000000487 45 1 0.000000365 0.000000010 0.000000329 46 1 -0.000000509 0.000000460 -0.000000288 47 1 -0.000000520 0.000000833 -0.000000204 48 1 -0.000000388 0.000000851 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000071 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.23D-11 DEPred=-5.40D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.32361111D-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= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11355 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26338 0.00000 0.00000 -0.00000 -0.00000 1.26337 D6 -0.84482 -0.00000 0.00000 -0.00001 -0.00001 -0.84482 D7 -2.94321 0.00000 0.00000 -0.00000 -0.00000 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.085270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977354 7.926639 6.672214 2 9 0 -1.993576 10.817238 2.821826 3 9 0 2.363536 9.382167 -0.058467 4 8 0 1.085036 8.419802 4.465504 5 7 0 1.126388 11.195099 5.090710 6 7 0 2.138369 10.916557 5.943549 7 7 0 2.709302 12.614155 4.570779 8 7 0 -0.491440 7.381724 6.489788 9 7 0 3.767678 4.254592 11.992261 10 6 0 3.059550 11.790726 5.592815 11 6 0 1.488249 12.206447 4.283097 12 6 0 -0.102290 10.427916 5.114144 13 6 0 -0.055350 9.191513 4.177614 14 6 0 -1.350354 8.337800 4.372580 15 6 0 -1.366084 7.115838 3.443485 16 6 0 -1.476981 7.878985 5.802325 17 6 0 -2.193299 7.229932 8.033615 18 6 0 -0.873911 7.013877 7.765445 19 6 0 2.984727 4.723031 11.280284 20 6 0 0.121512 6.431384 8.682722 21 6 0 -0.114411 6.372601 10.060453 22 6 0 0.817939 5.811127 10.914691 23 6 0 2.013817 5.302998 10.398431 24 6 0 2.264753 5.363710 9.025164 25 6 0 1.323240 5.924356 8.178953 26 6 0 0.067498 9.650290 2.727965 27 6 0 1.176737 9.297959 1.963411 28 6 0 1.279852 9.738277 0.655707 29 6 0 0.315428 10.527890 0.056541 30 6 0 -0.796429 10.886750 0.807885 31 6 0 -0.896779 10.445710 2.113906 32 1 0 4.015552 11.841494 6.094858 33 1 0 0.838734 12.610032 3.519894 34 1 0 0.919201 7.979478 5.321646 35 1 0 -2.207793 8.972043 4.139013 36 1 0 -2.743513 7.004475 8.934309 37 1 0 -1.027638 6.783503 10.475239 38 1 0 0.628481 5.771588 11.980923 39 1 0 3.192426 4.969898 8.626560 40 1 0 1.512512 5.966306 7.113626 41 1 0 1.953120 8.681989 2.395794 42 1 0 0.435088 10.851207 -0.970235 43 1 0 -1.586108 11.502899 0.395102 44 1 0 -0.929105 11.081867 4.838006 45 1 0 -0.242574 10.104498 6.144838 46 1 0 -0.482447 6.499388 3.616594 47 1 0 -2.255719 6.510055 3.627341 48 1 0 -1.374929 7.425199 2.397060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914149 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649278 4.234056 4.798648 0.000000 5 N 5.479478 3.876182 5.597435 2.845148 0.000000 6 N 5.970024 5.179574 6.199133 3.086732 1.352415 7 N 7.663347 5.329616 5.656432 4.499103 2.188530 8 N 2.551466 5.245294 7.418376 2.767780 4.372255 9 N 9.342500 12.663225 13.171321 9.010972 10.137971 10 C 7.248481 5.844667 6.182441 4.066038 2.084225 11 C 6.630704 4.023471 5.252795 3.812418 1.343877 12 C 4.117033 2.997207 5.824928 2.421363 1.448713 13 C 4.044879 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994359 5.875190 2.438541 3.848911 15 C 3.698415 3.805335 5.595532 2.958519 5.056297 16 C 1.734963 4.217058 7.166451 2.939983 4.275575 17 C 1.718592 6.330197 9.533030 4.989458 5.950089 18 C 2.540229 6.337080 8.792239 4.087017 5.351451 19 C 8.188029 11.552851 12.274392 7.982241 9.146142 20 C 3.985085 7.619673 9.494323 4.760999 6.050232 21 C 4.700175 8.699643 10.843904 6.077266 7.035227 22 C 6.072747 9.922713 11.642654 6.961935 7.937320 23 C 6.758697 10.191712 11.229811 6.765850 7.979743 24 C 6.291635 9.292779 9.933282 5.614439 7.126072 25 C 4.977400 7.977492 8.994096 4.480368 6.112015 26 C 5.272494 2.370360 3.620481 2.359772 3.015003 27 C 6.427271 3.618835 2.345969 2.653307 3.658097 28 C 7.589742 4.070819 1.345819 4.036197 4.670667 29 C 7.834286 3.614143 2.349607 4.947250 5.142536 30 C 6.921635 2.343918 3.605512 4.796240 4.704773 31 C 5.608269 1.357258 4.059555 3.682649 3.676431 32 H 8.034934 6.918920 6.829411 4.790689 3.126245 33 H 6.814236 3.423944 5.054582 4.302659 2.133599 34 H 4.124314 4.773495 5.744498 0.976916 3.230554 35 H 2.846436 2.277194 6.219654 3.354741 4.118794 36 H 2.454006 7.243067 10.611569 6.052368 6.878279 37 H 4.423930 8.705101 11.367149 6.577065 7.286643 38 H 6.769689 10.780669 12.688325 7.981416 8.782791 39 H 7.115334 9.735551 9.776752 5.801493 7.451435 40 H 4.919009 7.365035 7.989447 3.635234 5.619747 41 H 6.570227 4.507461 2.584974 2.259648 3.776477 42 H 8.865940 4.503254 2.590041 5.990110 6.109927 43 H 7.357128 2.554438 4.505876 5.762697 5.431492 44 H 4.185105 2.295236 6.140515 3.358886 2.074062 45 H 3.535565 3.823142 6.767168 2.724134 2.043197 46 H 4.195047 4.643167 5.469562 2.620237 5.177941 47 H 3.434926 4.389693 6.570520 3.938311 5.960682 48 H 4.593054 3.474058 4.882157 3.364390 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439518 6.426950 0.000000 9 N 9.144580 11.228573 7.628647 0.000000 10 C 1.317482 1.358406 5.731788 9.911997 0.000000 11 C 2.200812 1.319075 5.662738 11.307476 2.087384 12 C 2.438696 3.602768 3.364985 10.019735 3.476148 13 C 3.302531 4.417280 2.968444 10.002872 4.296661 14 C 4.614013 5.899771 2.476769 10.046212 5.732270 15 C 5.742558 6.936213 3.180512 10.374190 6.786783 16 C 4.724145 6.439216 1.300447 8.885830 5.993807 17 C 6.059945 8.063286 2.302774 7.749631 7.372297 18 C 5.255859 7.376207 1.381629 6.857403 6.558256 19 C 8.219295 10.361619 6.488547 1.157307 9.072222 20 C 5.629170 7.863294 2.467350 5.383865 6.848513 21 C 6.532339 8.778774 3.729629 4.825812 7.706484 22 C 7.247151 9.492295 4.874527 3.504985 8.312809 23 C 7.167533 9.375407 5.086739 2.591424 8.141138 24 C 6.351883 8.521040 4.254070 3.506080 7.329341 25 C 5.530239 7.726157 2.875807 4.827495 6.642077 26 C 4.028885 4.377166 4.428331 11.341608 4.662745 27 C 4.402964 4.488238 5.190652 11.520693 4.788678 28 C 5.485132 5.063773 6.536614 12.836570 5.635149 29 C 6.175033 5.519192 7.206668 13.918826 6.306764 30 C 5.915147 5.425260 6.682982 13.780670 6.211384 31 C 4.909174 4.872597 5.357299 12.556632 5.437316 32 H 2.098146 2.150839 6.352834 9.612591 1.081002 33 H 3.229708 2.145554 6.158315 12.254514 3.146472 34 H 3.240304 5.024788 1.926597 8.153877 4.379525 35 H 5.091818 6.134267 3.316795 10.937738 6.148448 36 H 6.934105 8.957796 3.345121 7.701204 8.230998 37 H 6.902315 9.100763 4.065612 5.629547 8.100337 38 H 8.074673 10.298581 5.830894 3.486540 9.107581 39 H 6.608505 8.667032 4.894239 3.488627 7.466255 40 H 5.125013 7.217498 2.531483 5.640640 6.215308 41 H 4.196924 4.556787 4.942403 10.723182 4.594494 42 H 7.120804 6.243627 8.279355 14.921387 7.130506 43 H 6.708263 6.092760 7.438251 14.686562 6.977191 44 H 3.264805 3.956933 4.075659 10.947823 4.120871 45 H 2.523657 4.182058 2.755798 9.192164 3.748615 46 H 5.638686 6.963341 3.005635 9.656835 6.667042 47 H 6.640037 7.924743 3.473627 10.551792 7.746009 48 H 6.091833 6.952069 4.187226 11.338741 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551768 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976646 2.526550 1.506890 2.481697 17 C 7.237809 4.808611 4.825699 3.916773 4.665468 18 C 6.683512 4.390953 4.276059 3.673051 4.351088 19 C 10.353820 8.949675 8.925095 8.920530 9.277418 20 C 7.387558 5.362566 5.286359 4.937422 5.489173 21 C 8.365412 6.396226 6.523615 6.143408 6.775201 22 C 9.237287 7.470470 7.588007 7.340626 7.892474 23 C 9.237486 7.659400 7.622374 7.539135 7.942380 24 C 8.361411 6.822401 6.598007 6.600057 6.885352 25 C 7.393889 5.630919 5.346545 5.240352 5.574652 26 C 3.312235 2.515428 1.525467 2.537261 2.998429 27 C 3.733267 3.583271 2.536151 3.621076 3.663088 28 C 4.392408 4.718430 3.805988 4.763871 4.652942 29 C 4.696470 5.075808 4.348174 5.118546 5.093228 30 C 4.363306 4.385911 3.844229 4.417129 4.635804 31 C 3.673410 3.103700 2.557324 3.122599 3.616086 32 H 3.130963 4.462805 5.222113 6.635892 7.636990 33 H 1.080384 2.861606 3.594198 4.875566 5.920577 34 H 4.389723 2.661081 1.930696 2.485961 3.081540 35 H 4.913538 2.739268 2.163948 1.091797 2.153540 36 H 8.161011 5.769721 5.885194 4.952577 5.662054 37 H 8.607011 6.548234 6.812044 6.305746 7.047734 38 H 10.069912 8.328750 8.547230 8.269711 8.869788 39 H 8.610315 7.278887 6.939972 7.076438 7.228371 40 H 6.852141 5.148930 4.634686 4.618801 4.803922 41 H 4.024900 3.829151 2.732846 3.865111 3.816753 42 H 5.526601 6.122713 5.430972 6.168524 6.056247 43 H 5.006311 5.062278 4.689683 5.088592 5.346715 44 H 2.723271 1.089737 2.184721 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736658 4.182304 46 H 6.074404 4.221435 2.782929 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737888 6.605858 5.700101 0.000000 20 C 3.598251 2.533253 1.473622 4.226558 0.000000 21 C 4.717779 3.027353 2.501027 3.716682 1.399021 22 C 5.973188 4.402404 3.771831 2.452056 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542009 4.933577 3.763131 2.452427 2.418817 25 C 4.160549 3.753891 2.487070 3.717791 1.398217 26 C 3.869707 6.254539 5.763084 10.292243 6.769298 27 C 4.877804 7.244395 6.563977 10.535792 7.381050 28 C 6.127379 8.531595 7.912612 11.871854 8.758439 29 C 6.575976 8.989102 8.555117 12.914873 9.551438 30 C 5.869773 8.217952 7.963215 12.726339 9.094281 31 C 4.530911 6.860405 6.611951 11.482057 7.765377 32 H 6.779010 7.973401 7.071323 8.867004 7.150516 33 H 5.740630 7.649339 7.230133 11.270924 8.083619 34 H 2.445984 4.195742 3.181162 7.097620 3.785463 35 H 2.120253 4.266508 4.331821 9.798680 5.703149 36 H 3.489727 1.079266 2.204936 6.597069 2.932593 37 H 4.820593 2.742188 2.723910 4.581780 2.158160 38 H 6.859239 5.066601 4.644428 2.672501 3.401540 39 H 6.184048 5.870722 4.631897 2.673262 3.401413 40 H 3.783506 4.021961 2.686501 4.590663 2.147846 41 H 4.900496 7.147467 6.293477 9.781192 6.924267 42 H 7.639221 10.054421 9.630716 13.933069 10.621335 43 H 6.510202 8.773472 8.659129 13.614196 9.865135 44 H 3.389474 5.162122 5.012135 9.861836 6.124755 45 H 2.567875 3.954231 3.546392 8.108542 4.479418 46 H 2.769442 4.792785 4.198918 8.597027 5.102455 47 H 2.685323 4.465128 4.391712 9.445806 5.586975 48 H 3.436884 5.699001 5.407381 10.257679 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033786 9.073302 9.029018 7.928266 6.721067 27 C 8.705566 9.613124 9.370699 8.156620 7.073587 28 C 10.085683 10.994663 10.729915 9.494981 8.434875 29 C 10.841100 11.849042 11.710624 10.531135 9.390516 30 C 10.317592 11.424345 11.447897 10.363323 9.135151 31 C 8.963812 10.093237 10.176071 9.142620 7.883903 32 H 7.917786 8.355887 8.079581 7.322136 6.826751 33 H 9.088066 10.045326 10.103853 9.211444 8.163323 34 H 5.109472 5.999513 5.842558 4.729566 3.542736 35 H 6.797265 8.065746 8.394296 7.543090 6.170714 36 H 2.929103 4.246167 5.260311 5.270968 4.275009 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061020 8.686971 7.420015 6.437873 42 H 11.917884 12.915125 12.748396 11.548519 10.429301 43 H 11.041054 12.199896 12.307106 11.269283 10.008636 44 H 7.079185 8.231583 8.542508 7.773695 6.544838 45 H 5.410686 6.504554 6.799909 6.087531 4.905404 46 H 6.455606 7.444926 7.325026 6.171669 4.940272 47 H 6.781521 7.939857 8.095282 7.133391 5.819721 48 H 7.837376 8.942255 8.944791 7.837651 6.554611 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621147 6.441424 7.202620 7.212404 33 H 3.159435 3.675148 4.079845 4.074798 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761888 4.036646 4.988407 5.045184 4.093222 36 H 7.308955 8.319967 9.601896 10.029274 9.214226 37 H 8.332950 9.145107 10.510872 11.152288 10.504658 38 H 10.048694 10.634210 12.017463 12.841779 12.370611 39 H 8.152587 8.197114 9.483137 10.611956 10.585451 40 H 5.907099 6.143075 7.482420 8.487844 8.324923 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984997 4.916946 4.971737 4.037022 45 H 3.460848 4.488795 5.708104 6.128457 5.422336 46 H 3.319682 3.649371 4.728949 5.435017 5.218848 47 H 4.008403 4.724704 5.634917 5.958558 5.406878 48 H 2.672288 3.194727 3.928168 4.238163 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435051 5.010032 4.969388 0.000000 35 H 2.826926 7.126648 4.785353 3.487392 0.000000 36 H 7.859416 8.783177 8.577334 5.236167 5.210872 37 H 9.129117 8.378830 9.263294 5.637381 6.806632 38 H 11.024149 9.108335 10.881063 7.021770 8.932128 39 H 9.440381 7.369253 9.486283 5.014737 8.081932 40 H 7.132107 6.466911 7.583402 2.759723 5.632358 41 H 3.363346 5.283860 4.234971 3.181685 4.520635 42 H 3.383818 7.982226 4.839179 6.933178 6.051487 43 H 2.132396 7.998779 4.107302 6.554534 4.561644 44 H 2.797582 5.158134 2.682902 3.643482 2.564175 45 H 4.097905 4.599053 3.786457 2.557944 3.027850 46 H 4.243018 7.410256 6.252587 2.657534 3.060027 47 H 4.430191 8.593121 6.840827 3.887157 2.515053 48 H 3.071204 7.888894 5.748352 3.758119 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.708738 2.456376 0.000000 39 H 6.282483 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818537 10.104444 7.357849 5.461410 42 H 11.090575 12.234569 13.913030 11.588408 9.506414 43 H 9.720775 11.144226 13.114251 11.544324 9.240881 44 H 6.057797 7.089714 9.035839 8.288325 6.108101 45 H 4.862715 5.513412 7.320706 6.657499 4.598207 46 H 5.800485 6.886143 8.469111 6.398734 4.061191 47 H 5.352224 6.962518 8.868273 7.552917 5.162306 48 H 6.692209 8.111064 9.929678 8.105301 5.719412 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510912 0.000000 45 H 4.571644 7.186172 6.067955 1.770419 0.000000 46 H 3.490857 6.388991 6.052372 4.763452 4.409804 47 H 4.893703 6.871955 5.985336 4.911933 4.828102 48 H 3.557447 5.133456 4.547535 4.419072 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710309109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000039 -0.000011 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3443 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 0.000000431 0.000000115 2 9 0.000000306 0.000000982 0.000000544 3 9 -0.000000037 0.000000490 0.000000008 4 8 -0.000000034 0.000000002 -0.000000090 5 7 0.000000526 0.000000124 0.000000350 6 7 0.000000429 -0.000000523 0.000000532 7 7 0.000000787 -0.000000223 0.000000653 8 7 -0.000000164 0.000000229 -0.000000223 9 7 -0.000000245 -0.000001963 -0.000000703 10 6 0.000000755 -0.000000598 0.000000141 11 6 0.000000610 -0.000000203 0.000000444 12 6 0.000000364 0.000000147 0.000000312 13 6 -0.000000123 0.000000254 0.000000145 14 6 -0.000000179 0.000000502 -0.000000082 15 6 -0.000000432 0.000000731 -0.000000132 16 6 0.000000322 0.000000096 0.000000171 17 6 -0.000000098 0.000000019 -0.000000109 18 6 -0.000000233 -0.000000066 -0.000000245 19 6 -0.000001132 -0.000001121 -0.000001435 20 6 -0.000000230 -0.000000481 -0.000000440 21 6 -0.000000182 -0.000000723 -0.000000188 22 6 0.000000148 -0.000001171 -0.000000508 23 6 -0.000000179 -0.000001274 -0.000000523 24 6 -0.000000391 -0.000001104 -0.000000197 25 6 -0.000000325 -0.000000652 -0.000000512 26 6 0.000000087 0.000000464 0.000000302 27 6 -0.000000000 0.000000432 0.000000081 28 6 -0.000000196 0.000000746 0.000000106 29 6 0.000000119 0.000000865 0.000000423 30 6 0.000000204 0.000001003 0.000000492 31 6 0.000000198 0.000000837 0.000000231 32 1 0.000000711 -0.000000885 0.000000390 33 1 0.000000743 0.000000233 0.000000744 34 1 -0.000000129 -0.000000129 -0.000000150 35 1 0.000000060 0.000000756 0.000000264 36 1 -0.000000164 0.000000026 -0.000000068 37 1 -0.000000068 -0.000000551 -0.000000237 38 1 -0.000000197 -0.000001118 -0.000000561 39 1 -0.000000643 -0.000001112 -0.000000791 40 1 -0.000000456 -0.000000547 -0.000000523 41 1 -0.000000109 0.000000175 -0.000000066 42 1 0.000000102 0.000001079 0.000000402 43 1 0.000000338 0.000001228 0.000000632 44 1 0.000000501 0.000000381 0.000000568 45 1 0.000000368 -0.000000027 0.000000266 46 1 -0.000000498 0.000000480 -0.000000289 47 1 -0.000000505 0.000000856 -0.000000168 48 1 -0.000000419 0.000000901 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000076 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.59D-11 DEPred=-4.09D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.21065707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Quartic linear search produced a step of -0.38863. Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.728159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926610 6.672203 2 9 0 -1.993578 10.817239 2.821826 3 9 0 2.363542 9.382180 -0.058461 4 8 0 1.085032 8.419799 4.465501 5 7 0 1.126387 11.195093 5.090715 6 7 0 2.138365 10.916548 5.943557 7 7 0 2.709308 12.614141 4.570784 8 7 0 -0.491439 7.381726 6.489787 9 7 0 3.767683 4.254611 11.992267 10 6 0 3.059550 11.790711 5.592821 11 6 0 1.488254 12.206437 4.283100 12 6 0 -0.102293 10.427913 5.114146 13 6 0 -0.055353 9.191511 4.177613 14 6 0 -1.350358 8.337800 4.372578 15 6 0 -1.366092 7.115842 3.443477 16 6 0 -1.476982 7.878977 5.802322 17 6 0 -2.193303 7.229908 8.033606 18 6 0 -0.873911 7.013870 7.765441 19 6 0 2.984731 4.723047 11.280288 20 6 0 0.121514 6.431385 8.682720 21 6 0 -0.114400 6.372626 10.060455 22 6 0 0.817951 5.811157 10.914694 23 6 0 2.013821 5.303009 10.398434 24 6 0 2.264749 5.363698 9.025164 25 6 0 1.323234 5.924339 8.178951 26 6 0 0.067497 9.650292 2.727966 27 6 0 1.176737 9.297965 1.963413 28 6 0 1.279855 9.738286 0.655710 29 6 0 0.315432 10.527899 0.056544 30 6 0 -0.796428 10.886756 0.807887 31 6 0 -0.896780 10.445713 2.113906 32 1 0 4.015552 11.841476 6.094866 33 1 0 0.838742 12.610025 3.519896 34 1 0 0.919198 7.979475 5.321643 35 1 0 -2.207797 8.972045 4.139017 36 1 0 -2.743518 7.004441 8.934297 37 1 0 -1.027620 6.783543 10.475240 38 1 0 0.628501 5.771637 11.980928 39 1 0 3.192415 4.969871 8.626560 40 1 0 1.512500 5.966272 7.113622 41 1 0 1.953121 8.681994 2.395796 42 1 0 0.435094 10.851219 -0.970231 43 1 0 -1.586107 11.502905 0.395103 44 1 0 -0.929107 11.081866 4.838010 45 1 0 -0.242577 10.104492 6.144839 46 1 0 -0.482452 6.499393 3.616576 47 1 0 -2.255724 6.510056 3.627336 48 1 0 -1.374945 7.425209 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479492 3.876185 5.597430 2.845147 0.000000 6 N 5.970034 5.179578 6.199130 3.086732 1.352415 7 N 7.663361 5.329620 5.656415 4.499095 2.188530 8 N 2.551467 5.245294 7.418375 2.767777 4.372246 9 N 9.342498 12.663223 13.171319 9.010972 10.137956 10 C 7.248492 5.844671 6.182430 4.066033 2.084225 11 C 6.630720 4.023475 5.252781 3.812412 1.343877 12 C 4.117047 2.997210 5.824926 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698406 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275575 17 C 1.718592 6.330204 9.533030 4.989458 5.950096 18 C 2.540229 6.337082 8.792238 4.087016 5.351446 19 C 8.188028 11.552849 12.274389 7.982240 9.146127 20 C 3.985085 7.619673 9.494321 4.760997 6.050222 21 C 4.700176 8.699635 10.843896 6.077258 7.035201 22 C 6.072748 9.922705 11.642646 6.961928 7.937294 23 C 6.758696 10.191711 11.229809 6.765850 7.979729 24 C 6.291633 9.292785 9.933288 5.614446 7.126073 25 C 4.977398 7.977500 8.994102 4.480376 6.112021 26 C 5.272499 2.370360 3.620481 2.359771 3.015003 27 C 6.427274 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670664 29 C 7.834292 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608277 1.357258 4.059555 3.682649 3.676434 32 H 8.034944 6.918924 6.829401 4.790684 3.126245 33 H 6.814253 3.423948 5.054566 4.302652 2.133599 34 H 4.124315 4.773496 5.744496 0.976916 3.230550 35 H 2.846436 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243076 10.611570 6.052369 6.878289 37 H 4.423932 8.705086 11.367135 6.577051 7.286606 38 H 6.769690 10.780656 12.688313 7.981405 8.782756 39 H 7.115332 9.735563 9.776763 5.801506 7.451447 40 H 4.919006 7.365051 7.989460 3.635253 5.619769 41 H 6.570229 4.507461 2.584973 2.259646 3.776472 42 H 8.865945 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431495 44 H 4.185122 2.295240 6.140513 3.358886 2.074062 45 H 3.535579 3.823144 6.767165 2.724135 2.043196 46 H 4.195042 4.643159 5.469556 2.620236 5.177938 47 H 3.434909 4.389692 6.570527 3.938311 5.960682 48 H 4.593043 3.474047 4.882169 3.364398 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439505 6.426937 0.000000 9 N 9.144560 11.228549 7.628647 0.000000 10 C 1.317482 1.358406 5.731774 9.911971 0.000000 11 C 2.200812 1.319075 5.662728 11.307457 2.087384 12 C 2.438696 3.602768 3.364978 10.019727 3.476148 13 C 3.302531 4.417276 2.968441 10.002870 4.296659 14 C 4.614012 5.899768 2.476770 10.046215 5.732267 15 C 5.742559 6.936209 3.180521 10.374204 6.786781 16 C 4.724142 6.439215 1.300447 8.885829 5.993804 17 C 6.059948 8.063293 2.302774 7.749628 7.372301 18 C 5.255851 7.376200 1.381629 6.857402 6.558248 19 C 8.219275 10.361596 6.488546 1.157307 9.072197 20 C 5.629155 7.863280 2.467350 5.383864 6.848497 21 C 6.532306 8.778742 3.729626 4.825811 7.706449 22 C 7.247118 9.492261 4.874525 3.504984 8.312772 23 C 7.167514 9.375386 5.086739 2.591423 8.141115 24 C 6.351883 8.521036 4.254074 3.506079 7.329337 25 C 5.530241 7.726158 2.875811 4.827494 6.642077 26 C 4.028887 4.377162 4.428329 11.341606 4.662744 27 C 4.402963 4.488227 5.190650 11.520692 4.788672 28 C 5.485131 5.063761 6.536613 12.836569 5.635142 29 C 6.175034 5.519185 7.206667 13.918824 6.306762 30 C 5.915150 5.425259 6.682981 13.780668 6.211384 31 C 4.909177 4.872597 5.357299 12.556631 5.437318 32 H 2.098146 2.150840 6.352819 9.612559 1.081002 33 H 3.229708 2.145554 6.158307 12.254497 3.146472 34 H 3.240299 5.024779 1.926593 8.153876 4.379517 35 H 5.091815 6.134264 3.316793 10.937736 6.148445 36 H 6.934111 8.957807 3.345121 7.701200 8.231006 37 H 6.902271 9.100720 4.065606 5.629547 8.100291 38 H 8.074629 10.298536 5.830890 3.486540 9.107533 39 H 6.608516 8.667039 4.894244 3.488627 7.466263 40 H 5.125036 7.217516 2.531492 5.640640 6.215327 41 H 4.196921 4.556771 4.942401 10.723181 4.594483 42 H 7.120805 6.243620 8.279354 14.921385 7.130503 43 H 6.708267 6.092761 7.438251 14.686560 6.977194 44 H 3.264804 3.956935 4.075654 10.947814 4.120872 45 H 2.523656 4.182059 2.755789 9.192155 3.748614 46 H 5.638686 6.963331 3.005650 9.656858 6.667036 47 H 6.640035 7.924739 3.473634 10.551802 7.746005 48 H 6.091837 6.952067 4.187235 11.338759 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799174 2.544830 1.563289 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506891 2.481697 17 C 7.237817 4.808618 4.825702 3.916773 4.665467 18 C 6.683508 4.390951 4.276058 3.673052 4.351094 19 C 10.353801 8.949666 8.925093 8.920532 9.277432 20 C 7.387547 5.362560 5.286357 4.937424 5.489183 21 C 8.365385 6.396207 6.523605 6.143406 6.775212 22 C 9.237259 7.470452 7.587999 7.340625 7.892486 23 C 9.237470 7.659392 7.622372 7.539138 7.942393 24 C 8.361410 6.822406 6.598013 6.600063 6.885365 25 C 7.393892 5.630927 5.346552 5.240359 5.574663 26 C 3.312230 2.515428 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663090 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118548 5.093227 30 C 4.363305 4.385912 3.844229 4.417130 4.635800 31 C 3.673410 3.103702 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594194 4.875564 5.920572 34 H 4.389715 2.661080 1.930696 2.485962 3.081546 35 H 4.913536 2.739265 2.163947 1.091797 2.153540 36 H 8.161023 5.769730 5.885198 4.952577 5.662051 37 H 8.606974 6.548206 6.812028 6.305740 7.047743 38 H 10.069874 8.328725 8.547217 8.269707 8.869801 39 H 8.610325 7.278899 6.939984 7.076446 7.228384 40 H 6.852160 5.148951 4.634704 4.618811 4.803932 41 H 4.024886 3.829149 2.732846 3.865114 3.816758 42 H 5.526594 6.122713 5.430972 6.168526 6.056247 43 H 5.006313 5.062279 4.689683 5.088593 5.346710 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736656 4.182304 46 H 6.074395 4.221434 2.782925 2.168994 1.091234 47 H 6.848077 4.711419 3.512070 2.171571 1.091891 48 H 5.883470 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160551 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763084 10.292241 6.769297 27 C 4.877804 7.244396 6.563976 10.535790 7.381048 28 C 6.127381 8.531596 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555117 12.914871 9.551437 30 C 5.869776 8.217957 7.963216 12.726337 9.094281 31 C 4.530913 6.860410 6.611953 11.482055 7.765376 32 H 6.779006 7.973403 7.071312 8.866974 7.150497 33 H 5.740632 7.649348 7.230130 11.270908 8.083610 34 H 2.445983 4.195743 3.181161 7.097619 3.785462 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673261 3.401413 40 H 3.783510 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293476 9.781190 6.924264 42 H 7.639223 10.054424 9.630717 13.933067 10.621334 43 H 6.510205 8.773478 8.659131 13.614194 9.865135 44 H 3.389478 5.162132 5.012134 9.861828 6.124751 45 H 2.567876 3.954239 3.546389 8.108533 4.479410 46 H 2.769445 4.792788 4.198930 8.597049 5.102472 47 H 2.685320 4.465120 4.391714 9.445816 5.586981 48 H 3.436884 5.698998 5.407386 10.257695 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073294 9.029016 7.928273 6.721074 27 C 8.705558 9.613116 9.370697 8.156626 7.073594 28 C 10.085675 10.994656 10.729914 9.494987 8.434881 29 C 10.841092 11.849034 11.710623 10.531142 9.390523 30 C 10.317584 11.424337 11.447896 10.363330 9.135159 31 C 8.963804 10.093230 10.176070 9.142627 7.883911 32 H 7.917747 8.355845 8.079553 7.322128 6.826748 33 H 9.088043 10.045301 10.103839 9.211445 8.163327 34 H 5.109464 5.999506 5.842557 4.729573 3.542744 35 H 6.797258 8.065741 8.394295 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686969 7.420021 6.437880 42 H 11.917876 12.915117 12.748394 11.548525 10.429308 43 H 11.041046 12.199889 12.307105 11.269290 10.008644 44 H 7.079167 8.231566 8.542501 7.773700 6.544846 45 H 5.410665 6.504534 6.799900 6.087535 4.905410 46 H 6.455626 7.444948 7.325047 6.171689 4.940289 47 H 6.781531 7.939869 8.095292 7.133397 5.819725 48 H 7.837386 8.942269 8.944807 7.837669 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441418 7.202618 7.212405 33 H 3.159429 3.675135 4.079831 4.074789 3.605333 34 H 3.200654 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308959 8.319969 9.601898 10.029278 9.214232 37 H 8.332934 9.145092 10.510857 11.152274 10.504643 38 H 10.048681 10.634198 12.017451 12.841766 12.370598 39 H 8.152599 8.197126 9.483149 10.611968 10.585463 40 H 5.907116 6.143091 7.482435 8.487859 8.324938 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319674 3.649364 4.728940 5.435007 5.218837 47 H 4.008404 4.724709 5.634923 5.958562 5.406879 48 H 2.672290 3.194737 3.928176 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010023 4.969382 0.000000 35 H 2.826930 7.126644 4.785353 3.487391 0.000000 36 H 7.859423 8.783183 8.577348 5.236167 5.210871 37 H 9.129102 8.378780 9.263261 5.637368 6.806620 38 H 11.024136 9.108281 10.881029 7.021761 8.932120 39 H 9.440393 7.369259 9.486292 5.014749 8.081938 40 H 7.132123 6.466928 7.583420 2.759743 5.632366 41 H 3.363346 5.283850 4.234957 3.181683 4.520639 42 H 3.383818 7.982223 4.839170 6.933178 6.051494 43 H 2.132395 7.998782 4.107302 6.554534 4.561649 44 H 2.797585 5.158134 2.682906 3.643482 2.564173 45 H 4.097906 4.599052 3.786459 2.557942 3.027845 46 H 4.243008 7.410251 6.252577 2.657541 3.060027 47 H 4.430191 8.593117 6.840825 3.887159 2.515056 48 H 3.071198 7.888897 5.748347 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818523 10.104432 7.357861 5.461426 42 H 11.090579 12.234554 13.913018 11.588419 9.506429 43 H 9.720783 11.144211 13.114238 11.544335 9.240896 44 H 6.057809 7.089686 9.035814 8.288337 6.108122 45 H 4.862725 5.513381 7.320679 6.657510 4.598228 46 H 5.800487 6.886162 8.469134 6.398752 4.061204 47 H 5.352214 6.962530 8.868287 7.552922 5.162305 48 H 6.692204 8.111071 9.929690 8.105320 5.719428 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510914 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388981 6.052361 4.763450 4.409806 47 H 4.893708 6.871959 5.985337 4.911934 4.828100 48 H 3.557462 5.133458 4.547526 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712450780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000038 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2809 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000000446 0.000000104 2 9 0.000000375 0.000000869 0.000000500 3 9 -0.000000176 0.000000540 0.000000031 4 8 -0.000000102 -0.000000026 0.000000001 5 7 0.000000501 -0.000000049 0.000000357 6 7 0.000000628 -0.000000419 0.000000261 7 7 0.000000638 -0.000000294 0.000000589 8 7 -0.000000142 -0.000000004 -0.000000255 9 7 -0.000000579 -0.000001768 -0.000001019 10 6 0.000000684 -0.000000686 0.000000467 11 6 0.000000798 -0.000000013 0.000000559 12 6 0.000000323 0.000000042 0.000000359 13 6 0.000000185 0.000000358 0.000000127 14 6 -0.000000106 0.000000464 0.000000167 15 6 -0.000000367 0.000000697 -0.000000128 16 6 -0.000000307 0.000000399 -0.000000083 17 6 -0.000000236 0.000000155 -0.000000069 18 6 -0.000000221 -0.000000207 -0.000000105 19 6 -0.000000238 -0.000001624 -0.000000605 20 6 -0.000000194 -0.000000524 -0.000000213 21 6 -0.000000203 -0.000000695 -0.000000373 22 6 -0.000000369 -0.000000978 -0.000000524 23 6 -0.000000382 -0.000001189 -0.000000648 24 6 -0.000000427 -0.000000957 -0.000000767 25 6 -0.000000332 -0.000000647 -0.000000523 26 6 0.000000035 0.000000549 0.000000180 27 6 -0.000000013 0.000000403 0.000000052 28 6 0.000000048 0.000000547 0.000000218 29 6 0.000000080 0.000000960 0.000000264 30 6 0.000000211 0.000001032 0.000000444 31 6 0.000000090 0.000000859 0.000000542 32 1 0.000000720 -0.000000832 0.000000341 33 1 0.000000707 0.000000223 0.000000660 34 1 -0.000000087 -0.000000073 -0.000000132 35 1 -0.000000026 0.000000750 0.000000198 36 1 -0.000000062 0.000000029 -0.000000104 37 1 -0.000000061 -0.000000627 -0.000000227 38 1 -0.000000194 -0.000001221 -0.000000459 39 1 -0.000000500 -0.000001094 -0.000000763 40 1 -0.000000411 -0.000000484 -0.000000513 41 1 -0.000000166 0.000000206 -0.000000078 42 1 0.000000096 0.000001072 0.000000382 43 1 0.000000302 0.000001262 0.000000612 44 1 0.000000454 0.000000373 0.000000454 45 1 0.000000363 0.000000021 0.000000329 46 1 -0.000000541 0.000000476 -0.000000306 47 1 -0.000000533 0.000000824 -0.000000206 48 1 -0.000000396 0.000000859 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000052 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.46D-12 DEPred=-1.73D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.48360263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 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0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.238508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926619 6.672207 2 9 0 -1.993572 10.817245 2.821832 3 9 0 2.363528 9.382160 -0.058472 4 8 0 1.085034 8.419795 4.465500 5 7 0 1.126398 11.195093 5.090707 6 7 0 2.138385 10.916544 5.943538 7 7 0 2.709312 12.614150 4.570775 8 7 0 -0.491440 7.381731 6.489791 9 7 0 3.767679 4.254606 11.992270 10 6 0 3.059565 11.790713 5.592803 11 6 0 1.488257 12.206445 4.283097 12 6 0 -0.102282 10.427915 5.114144 13 6 0 -0.055349 9.191511 4.177613 14 6 0 -1.350356 8.337805 4.372582 15 6 0 -1.366096 7.115845 3.443483 16 6 0 -1.476982 7.878985 5.802326 17 6 0 -2.193305 7.229914 8.033609 18 6 0 -0.873913 7.013874 7.765445 19 6 0 2.984727 4.723044 11.280291 20 6 0 0.121512 6.431386 8.682724 21 6 0 -0.114425 6.372580 10.060452 22 6 0 0.817926 5.811109 10.914691 23 6 0 2.013818 5.303008 10.398437 24 6 0 2.264767 5.363743 9.025173 25 6 0 1.323253 5.924385 8.178960 26 6 0 0.067498 9.650290 2.727965 27 6 0 1.176733 9.297956 1.963408 28 6 0 1.279847 9.738273 0.655704 29 6 0 0.315424 10.527890 0.056541 30 6 0 -0.796430 10.886753 0.807888 31 6 0 -0.896779 10.445713 2.113908 32 1 0 4.015571 11.841476 6.094841 33 1 0 0.838738 12.610037 3.519902 34 1 0 0.919201 7.979476 5.321645 35 1 0 -2.207794 8.972053 4.139020 36 1 0 -2.743521 7.004447 8.934299 37 1 0 -1.027663 6.783459 10.475235 38 1 0 0.628458 5.771552 11.980921 39 1 0 3.192451 4.969952 8.626573 40 1 0 1.512535 5.966352 7.113636 41 1 0 1.953115 8.681982 2.395789 42 1 0 0.435083 10.851207 -0.970236 43 1 0 -1.586108 11.502905 0.395106 44 1 0 -0.929095 11.081868 4.838010 45 1 0 -0.242563 10.104496 6.144839 46 1 0 -0.482461 6.499391 3.616586 47 1 0 -2.255733 6.510065 3.627343 48 1 0 -1.374946 7.425210 2.397059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649282 4.234056 4.798648 0.000000 5 N 5.479498 3.876181 5.597434 2.845150 0.000000 6 N 5.970046 5.179573 6.199125 3.086729 1.352415 7 N 7.663367 5.329614 5.656434 4.499108 2.188530 8 N 2.551466 5.245291 7.418377 2.767779 4.372250 9 N 9.342499 12.663221 13.171326 9.010974 10.137963 10 C 7.248503 5.844666 6.182435 4.066039 2.084225 11 C 6.630723 4.023470 5.252800 3.812424 1.343877 12 C 4.117051 2.997208 5.824928 2.421364 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875190 2.438541 3.848911 15 C 3.698403 3.805330 5.595532 2.958520 5.056297 16 C 1.734963 4.217059 7.166451 2.939984 4.275578 17 C 1.718592 6.330202 9.533031 4.989461 5.950105 18 C 2.540229 6.337080 8.792241 4.087019 5.351455 19 C 8.188029 11.552848 12.274397 7.982242 9.146134 20 C 3.985085 7.619672 9.494326 4.761000 6.050231 21 C 4.700174 8.699647 10.843913 6.077276 7.035243 22 C 6.072746 9.922716 11.642663 6.961943 7.937332 23 C 6.758697 10.191710 11.229815 6.765852 7.979736 24 C 6.291636 9.292770 9.933279 5.614431 7.126047 25 C 4.977401 7.977483 8.994091 4.480358 6.111991 26 C 5.272499 2.370360 3.620481 2.359772 3.015002 27 C 6.427274 3.618835 2.345969 2.653307 3.658096 28 C 7.589744 4.070819 1.345819 4.036197 4.670666 29 C 7.834289 3.614143 2.349607 4.947250 5.142535 30 C 6.921640 2.343918 3.605512 4.796240 4.704772 31 C 5.608274 1.357258 4.059555 3.682649 3.676431 32 H 8.034957 6.918919 6.829402 4.790689 3.126245 33 H 6.814252 3.423943 5.054595 4.302667 2.133599 34 H 4.124318 4.773494 5.744499 0.976916 3.230551 35 H 2.846437 2.277193 6.219655 3.354741 4.118793 36 H 2.454005 7.243073 10.611570 6.052372 6.878299 37 H 4.423929 8.705112 11.367164 6.577081 7.286675 38 H 6.769688 10.780675 12.688339 7.981428 8.782812 39 H 7.115335 9.735538 9.776743 5.801479 7.451397 40 H 4.919011 7.365021 7.989435 3.635211 5.619704 41 H 6.570229 4.507461 2.584974 2.259648 3.776476 42 H 8.865941 4.503254 2.590041 5.990110 6.109926 43 H 7.357133 2.554438 4.505876 5.762697 5.431492 44 H 4.185124 2.295237 6.140515 3.358886 2.074061 45 H 3.535587 3.823142 6.767167 2.724134 2.043197 46 H 4.195036 4.643162 5.469558 2.620237 5.177942 47 H 3.434905 4.389690 6.570520 3.938311 5.960683 48 H 4.593042 3.474052 4.882159 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439512 6.426946 0.000000 9 N 9.144570 11.228566 7.628648 0.000000 10 C 1.317482 1.358406 5.731783 9.911988 0.000000 11 C 2.200812 1.319075 5.662734 11.307468 2.087384 12 C 2.438696 3.602768 3.364978 10.019728 3.476149 13 C 3.302528 4.417282 2.968442 10.002871 4.296661 14 C 4.614013 5.899772 2.476770 10.046215 5.732270 15 C 5.742558 6.936216 3.180521 10.374203 6.786784 16 C 4.724149 6.439221 1.300447 8.885831 5.993811 17 C 6.059965 8.063304 2.302774 7.749630 7.372317 18 C 5.255865 7.376213 1.381629 6.857403 6.558263 19 C 8.219287 10.361612 6.488548 1.157307 9.072214 20 C 5.629170 7.863294 2.467351 5.383865 6.848515 21 C 6.532361 8.778795 3.729631 4.825812 7.706508 22 C 7.247168 9.492311 4.874529 3.504985 8.312827 23 C 7.167526 9.375402 5.086740 2.591423 8.141132 24 C 6.351853 8.521013 4.254070 3.506079 7.329311 25 C 5.530208 7.726132 2.875806 4.827495 6.642047 26 C 4.028881 4.377168 4.428330 11.341608 4.662743 27 C 4.402958 4.488241 5.190652 11.520696 4.788674 28 C 5.485125 5.063775 6.536614 12.836574 5.635144 29 C 6.175028 5.519193 7.206667 13.918828 6.306760 30 C 5.915144 5.425260 6.682980 13.780670 6.211381 31 C 4.909171 4.872597 5.357297 12.556631 5.437314 32 H 2.098146 2.150840 6.352830 9.612581 1.081002 33 H 3.229708 2.145554 6.158311 12.254507 3.146472 34 H 3.240297 5.024789 1.926596 8.153877 4.379521 35 H 5.091817 6.134265 3.316793 10.937738 6.148446 36 H 6.934130 8.957818 3.345121 7.701203 8.231023 37 H 6.902356 9.100801 4.065615 5.629547 8.100380 38 H 8.074702 10.298609 5.830896 3.486540 9.107613 39 H 6.608456 8.666988 4.894238 3.488627 7.466204 40 H 5.124960 7.217453 2.531481 5.640640 6.215256 41 H 4.196917 4.556790 4.942404 10.723187 4.594489 42 H 7.120799 6.243628 8.279354 14.921390 7.130502 43 H 6.708261 6.092759 7.438250 14.686561 6.977189 44 H 3.264806 3.956932 4.075652 10.947814 4.120872 45 H 2.523660 4.182058 2.755790 9.192154 3.748616 46 H 5.638685 6.963344 3.005647 9.656854 6.667043 47 H 6.640037 7.924745 3.473636 10.551805 7.746010 48 H 6.091832 6.952072 4.187234 11.338756 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799178 2.544831 1.563289 0.000000 15 C 5.896311 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976649 2.526551 1.506890 2.481697 17 C 7.237824 4.808623 4.825705 3.916772 4.665463 18 C 6.683516 4.390955 4.276060 3.673052 4.351091 19 C 10.353813 8.949667 8.925094 8.920532 9.277431 20 C 7.387558 5.362563 5.286359 4.937424 5.489180 21 C 8.365428 6.396237 6.523623 6.143411 6.775205 22 C 9.237299 7.470477 7.588014 7.340629 7.892480 23 C 9.237480 7.659393 7.622373 7.539138 7.942392 24 C 8.361388 6.822382 6.597998 6.600058 6.885368 25 C 7.393866 5.630899 5.346535 5.240353 5.574668 26 C 3.312238 2.515428 1.525467 2.537261 2.998427 27 C 3.733271 3.583270 2.536151 3.621076 3.663088 28 C 4.392413 4.718430 3.805988 4.763871 4.652941 29 C 4.696474 5.075808 4.348174 5.118546 5.093225 30 C 4.363308 4.385911 3.844229 4.417128 4.635799 31 C 3.673411 3.103701 2.557323 3.122598 3.616082 32 H 3.130963 4.462805 5.222113 6.635892 7.636990 33 H 1.080384 2.861606 3.594203 4.875568 5.920581 34 H 4.389723 2.661078 1.930696 2.485963 3.081547 35 H 4.913536 2.739266 2.163948 1.091797 2.153539 36 H 8.161030 5.769737 5.885200 4.952577 5.662046 37 H 8.607043 6.548257 6.812059 6.305751 7.047733 38 H 10.069934 8.328764 8.547240 8.269714 8.869792 39 H 8.610278 7.278858 6.939958 7.076438 7.228391 40 H 6.852101 5.148897 4.634667 4.618800 4.803943 41 H 4.024905 3.829150 2.732846 3.865112 3.816755 42 H 5.526604 6.122713 5.430972 6.168524 6.056244 43 H 5.006312 5.062279 4.689683 5.088590 5.346710 44 H 2.723269 1.089737 2.184721 2.814955 4.226703 45 H 3.298486 1.089316 2.176824 2.736658 4.182305 46 H 6.074407 4.221435 2.782928 2.168995 1.091234 47 H 6.848081 4.711420 3.512071 2.171571 1.091891 48 H 5.883475 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737889 6.605858 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226558 0.000000 21 C 4.717781 3.027351 2.501027 3.716682 1.399021 22 C 5.973189 4.402403 3.771832 2.452056 2.418970 23 C 6.320252 5.196659 4.265994 1.434116 2.792442 24 C 5.542010 4.933579 3.763132 2.452427 2.418817 25 C 4.160549 3.753893 2.487071 3.717791 1.398217 26 C 3.869707 6.254543 5.763085 10.292243 6.769299 27 C 4.877805 7.244398 6.563979 10.535795 7.381052 28 C 6.127380 8.531597 7.912614 11.871857 8.758441 29 C 6.575977 8.989104 8.555118 12.914875 9.551439 30 C 5.869773 8.217955 7.963216 12.726339 9.094281 31 C 4.530911 6.860409 6.611952 11.482056 7.765377 32 H 6.779014 7.973422 7.071331 8.866996 7.150518 33 H 5.740633 7.649351 7.230135 11.270918 8.083618 34 H 2.445986 4.195746 3.181164 7.097620 3.785465 35 H 2.120253 4.266508 4.331820 9.798679 5.703148 36 H 3.489727 1.079266 2.204936 6.597069 2.932593 37 H 4.820595 2.742184 2.723911 4.581780 2.158160 38 H 6.859240 5.066599 4.644428 2.672501 3.401540 39 H 6.184048 5.870724 4.631898 2.673262 3.401413 40 H 3.783505 4.021964 2.686502 4.590663 2.147846 41 H 4.900497 7.147469 6.293479 9.781196 6.924269 42 H 7.639221 10.054423 9.630717 13.933071 10.621336 43 H 6.510202 8.773476 8.659129 13.614195 9.865134 44 H 3.389476 5.162134 5.012136 9.861828 6.124752 45 H 2.567879 3.954247 3.546394 8.108533 4.479414 46 H 2.769443 4.792781 4.198924 8.597045 5.102467 47 H 2.685321 4.465117 4.391713 9.445818 5.586981 48 H 3.436883 5.698996 5.407384 10.257693 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033794 9.073309 9.029018 7.928260 6.721059 27 C 8.705575 9.613133 9.370701 8.156615 7.073581 28 C 10.085692 10.994672 10.729918 9.494977 8.434869 29 C 10.841108 11.849049 11.710626 10.531130 9.390510 30 C 10.317598 11.424350 11.447897 10.363317 9.135145 31 C 8.963819 10.093243 10.176071 9.142613 7.883895 32 H 7.917813 8.355909 8.079575 7.322102 6.826720 33 H 9.088080 10.045336 10.103848 9.211425 8.163304 34 H 5.109480 5.999520 5.842559 4.729559 3.542726 35 H 6.797265 8.065747 8.394296 7.543089 6.170712 36 H 2.929100 4.246165 5.260311 5.270970 4.275012 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267715 9.061030 8.686975 7.420011 6.437867 42 H 11.917891 12.915132 12.748398 11.548515 10.429296 43 H 11.041060 12.199901 12.307105 11.269277 10.008629 44 H 7.079194 8.231588 8.542501 7.773676 6.544819 45 H 5.410697 6.504560 6.799901 6.087509 4.905381 46 H 6.455614 7.444937 7.325043 6.171692 4.940293 47 H 6.781519 7.939859 8.095293 7.133410 5.819741 48 H 7.837381 8.942263 8.944804 7.837668 6.554627 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621141 6.441417 7.202614 7.212400 33 H 3.159443 3.675159 4.079857 4.074808 3.605343 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761889 4.036647 4.988409 5.045185 4.093222 36 H 7.308960 8.319970 9.601898 10.029277 9.214230 37 H 8.332963 9.145122 10.510885 11.152301 10.504670 38 H 10.048705 10.634222 12.017475 12.841790 12.370620 39 H 8.152575 8.197104 9.483127 10.611947 10.585440 40 H 5.907084 6.143060 7.482407 8.487832 8.324910 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319678 3.649367 4.728943 5.435011 5.218841 47 H 4.008403 4.724705 5.634917 5.958556 5.406875 48 H 2.672288 3.194730 3.928168 4.238160 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435051 5.010028 4.969391 0.000000 35 H 2.826926 7.126646 4.785351 3.487393 0.000000 36 H 7.859421 8.783206 8.577349 5.236171 5.210872 37 H 9.129130 8.378878 9.263321 5.637395 6.806634 38 H 11.024158 9.108372 10.881081 7.021781 8.932129 39 H 9.440369 7.369196 9.486251 5.014723 8.081930 40 H 7.132092 6.466855 7.583368 2.759700 5.632355 41 H 3.363346 5.283853 4.234983 3.181686 4.520637 42 H 3.383818 7.982219 4.839189 6.933179 6.051488 43 H 2.132396 7.998775 4.107306 6.554534 4.561644 44 H 2.797583 5.158134 2.682898 3.643479 2.564172 45 H 4.097905 4.599055 3.786455 2.557939 3.027848 46 H 4.243012 7.410257 6.252592 2.657543 3.060027 47 H 4.430188 8.593122 6.840830 3.887163 2.515054 48 H 3.071198 7.888895 5.748357 3.758128 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.708734 2.456376 0.000000 39 H 6.282486 4.951335 4.297472 0.000000 40 H 4.744099 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818552 10.104457 7.357839 5.461395 42 H 11.090577 12.234582 13.913042 11.588398 9.506402 43 H 9.720779 11.144237 13.114259 11.544313 9.240868 44 H 6.057812 7.089735 9.035851 8.288298 6.108072 45 H 4.862734 5.513438 7.320719 6.657467 4.598170 46 H 5.800479 6.886146 8.469120 6.398761 4.061219 47 H 5.352209 6.962508 8.868270 7.552944 5.162335 48 H 6.692201 8.111064 9.929683 8.105322 5.719432 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970755 4.510913 0.000000 45 H 4.571643 7.186172 6.067955 1.770419 0.000000 46 H 3.490856 6.388984 6.052365 4.763450 4.409806 47 H 4.893705 6.871953 5.985333 4.911932 4.828102 48 H 3.557453 5.133453 4.547528 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4707830080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000036 -0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000363 0.000000481 0.000000096 2 9 0.000000257 0.000000995 0.000000536 3 9 -0.000000055 0.000000494 0.000000009 4 8 -0.000000035 0.000000040 -0.000000139 5 7 0.000000590 -0.000000040 0.000000289 6 7 0.000000323 -0.000000433 0.000000572 7 7 0.000000886 -0.000000291 0.000000557 8 7 -0.000000175 0.000000032 -0.000000038 9 7 -0.000000313 -0.000001895 -0.000000756 10 6 0.000000678 -0.000000585 0.000000154 11 6 0.000000569 -0.000000101 0.000000611 12 6 0.000000417 0.000000138 0.000000336 13 6 -0.000000139 0.000000274 0.000000123 14 6 -0.000000168 0.000000542 -0.000000073 15 6 -0.000000421 0.000000740 -0.000000125 16 6 0.000000294 0.000000166 0.000000162 17 6 -0.000000013 -0.000000034 -0.000000134 18 6 -0.000000109 -0.000000015 -0.000000341 19 6 -0.000000894 -0.000001285 -0.000001237 20 6 -0.000000299 -0.000000486 -0.000000500 21 6 -0.000000163 -0.000000695 -0.000000249 22 6 0.000000099 -0.000001177 -0.000000476 23 6 -0.000000299 -0.000001201 -0.000000595 24 6 -0.000000427 -0.000001080 -0.000000317 25 6 -0.000000374 -0.000000679 -0.000000505 26 6 0.000000076 0.000000492 0.000000313 27 6 -0.000000025 0.000000439 0.000000081 28 6 -0.000000225 0.000000778 0.000000090 29 6 0.000000092 0.000000872 0.000000472 30 6 0.000000259 0.000000977 0.000000495 31 6 0.000000308 0.000000830 0.000000175 32 1 0.000000701 -0.000000889 0.000000364 33 1 0.000000724 0.000000237 0.000000697 34 1 -0.000000160 -0.000000144 -0.000000132 35 1 0.000000064 0.000000728 0.000000263 36 1 -0.000000164 0.000000033 -0.000000043 37 1 -0.000000083 -0.000000517 -0.000000216 38 1 -0.000000182 -0.000001103 -0.000000539 39 1 -0.000000614 -0.000001120 -0.000000786 40 1 -0.000000451 -0.000000537 -0.000000506 41 1 -0.000000102 0.000000155 -0.000000055 42 1 0.000000098 0.000001072 0.000000418 43 1 0.000000342 0.000001228 0.000000631 44 1 0.000000517 0.000000379 0.000000571 45 1 0.000000361 -0.000000022 0.000000288 46 1 -0.000000488 0.000000466 -0.000000284 47 1 -0.000000504 0.000000851 -0.000000177 48 1 -0.000000411 0.000000888 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000075 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -9.55D-12 DEPred=-2.24D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.21345445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00000 0.00000 0.00000 1.26337 D6 -0.84483 0.00000 0.00000 0.00000 0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00001 -0.00001 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00001 0.00001 -3.11522 D13 0.03497 0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56402 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54650 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59595 -0.00000 0.00000 -0.00002 -0.00002 -0.59597 D19 -2.63599 -0.00000 0.00000 -0.00002 -0.00002 -2.63600 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 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0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000025 0.000004 NO Predicted change in Energy=-2.382066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926592 6.672197 2 9 0 -1.993577 10.817245 2.821829 3 9 0 2.363540 9.382181 -0.058461 4 8 0 1.085028 8.419793 4.465497 5 7 0 1.126391 11.195086 5.090716 6 7 0 2.138371 10.916537 5.943555 7 7 0 2.709316 12.614129 4.570782 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767688 4.254631 11.992273 10 6 0 3.059558 11.790697 5.592817 11 6 0 1.488259 12.206430 4.283102 12 6 0 -0.102291 10.427909 5.114148 13 6 0 -0.055355 9.191509 4.177612 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366101 7.115846 3.443472 16 6 0 -1.476984 7.878973 5.802320 17 6 0 -2.193307 7.229892 8.033600 18 6 0 -0.873913 7.013866 7.765439 19 6 0 2.984735 4.723063 11.280292 20 6 0 0.121514 6.431386 8.682720 21 6 0 -0.114403 6.372624 10.060454 22 6 0 0.817950 5.811159 10.914695 23 6 0 2.013824 5.303020 10.398437 24 6 0 2.264755 5.363713 9.025168 25 6 0 1.323239 5.924349 8.178953 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176735 9.297964 1.963412 28 6 0 1.279854 9.738288 0.655711 29 6 0 0.315433 10.527905 0.056547 30 6 0 -0.796426 10.886763 0.807890 31 6 0 -0.896780 10.445717 2.113908 32 1 0 4.015562 11.841457 6.094859 33 1 0 0.838746 12.610022 3.519901 34 1 0 0.919195 7.979471 5.321641 35 1 0 -2.207799 8.972049 4.139020 36 1 0 -2.743524 7.004418 8.934289 37 1 0 -1.027627 6.783534 10.475237 38 1 0 0.628497 5.771638 11.980928 39 1 0 3.192424 4.969893 8.626565 40 1 0 1.512507 5.966285 7.113624 41 1 0 1.953117 8.681991 2.395795 42 1 0 0.435095 10.851227 -0.970228 43 1 0 -1.586103 11.502915 0.395108 44 1 0 -0.929103 11.081864 4.838016 45 1 0 -0.242573 10.104485 6.144841 46 1 0 -0.482462 6.499395 3.616567 47 1 0 -2.255734 6.510061 3.627332 48 1 0 -1.374957 7.425217 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798644 0.000000 5 N 5.479504 3.876185 5.597427 2.845147 0.000000 6 N 5.970047 5.179577 6.199125 3.086732 1.352415 7 N 7.663374 5.329618 5.656407 4.499094 2.188530 8 N 2.551467 5.245294 7.418374 2.767775 4.372240 9 N 9.342497 12.663219 13.171317 9.010970 10.137941 10 C 7.248505 5.844669 6.182421 4.066031 2.084225 11 C 6.630732 4.023473 5.252777 3.812412 1.343877 12 C 4.117058 2.997211 5.824925 2.421364 1.448713 13 C 4.044888 2.870169 4.881775 1.406733 2.498921 14 C 2.846838 2.994360 5.875194 2.438540 3.848910 15 C 3.698398 3.805328 5.595537 2.958522 5.056296 16 C 1.734964 4.217065 7.166451 2.939982 4.275576 17 C 1.718592 6.330210 9.533031 4.989460 5.950103 18 C 2.540229 6.337083 8.792238 4.087016 5.351445 19 C 8.188027 11.552846 12.274388 7.982238 9.146113 20 C 3.985085 7.619673 9.494321 4.760997 6.050216 21 C 4.700176 8.699635 10.843896 6.077259 7.035198 22 C 6.072748 9.922704 11.642646 6.961929 7.937288 23 C 6.758696 10.191709 11.229808 6.765849 7.979717 24 C 6.291634 9.292783 9.933286 5.614443 7.126058 25 C 4.977398 7.977498 8.994099 4.480372 6.112007 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653304 3.658092 28 C 7.589748 4.070819 1.345819 4.036194 4.670662 29 C 7.834295 3.614142 2.349607 4.947247 5.142533 30 C 6.921648 2.343918 3.605512 4.796238 4.704773 31 C 5.608282 1.357258 4.059555 3.682649 3.676433 32 H 8.034957 6.918922 6.829390 4.790681 3.126245 33 H 6.814264 3.423945 5.054565 4.302653 2.133598 34 H 4.124317 4.773496 5.744495 0.976916 3.230548 35 H 2.846436 2.277199 6.219663 3.354741 4.118791 36 H 2.454006 7.243082 10.611570 6.052371 6.878299 37 H 4.423932 8.705087 11.367136 6.577053 7.286608 38 H 6.769690 10.780655 12.688313 7.981406 8.782751 39 H 7.115332 9.735559 9.776760 5.801501 7.451427 40 H 4.919006 7.365049 7.989457 3.635247 5.619752 41 H 6.570229 4.507461 2.584973 2.259645 3.776470 42 H 8.865948 4.503254 2.590041 5.990108 6.109924 43 H 7.357143 2.554438 4.505876 5.762695 5.431494 44 H 4.185134 2.295243 6.140514 3.358887 2.074062 45 H 3.535593 3.823146 6.767164 2.724134 2.043196 46 H 4.195035 4.643157 5.469554 2.620236 5.177938 47 H 3.434896 4.389692 6.570529 3.938311 5.960681 48 H 4.593036 3.474044 4.882172 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426931 0.000000 9 N 9.144542 11.228530 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911951 0.000000 11 C 2.200813 1.319075 5.662722 11.307441 2.087383 12 C 2.438695 3.602768 3.364972 10.019715 3.476148 13 C 3.302530 4.417275 2.968439 10.002867 4.296658 14 C 4.614011 5.899767 2.476771 10.046216 5.732265 15 C 5.742559 6.936207 3.180528 10.374215 6.786779 16 C 4.724143 6.439215 1.300447 8.885829 5.993804 17 C 6.059956 8.063301 2.302774 7.749628 7.372310 18 C 5.255850 7.376199 1.381629 6.857402 6.558247 19 C 8.219258 10.361578 6.488546 1.157307 9.072178 20 C 5.629148 7.863273 2.467350 5.383863 6.848490 21 C 6.532303 8.778740 3.729626 4.825811 7.706447 22 C 7.247111 9.492254 4.874525 3.504983 8.312765 23 C 7.167500 9.375371 5.086739 2.591422 8.141099 24 C 6.351863 8.521016 4.254074 3.506078 7.329315 25 C 5.530224 7.726141 2.875812 4.827494 6.642058 26 C 4.028885 4.377158 4.428328 11.341603 4.662740 27 C 4.402960 4.488221 5.190649 11.520690 4.788665 28 C 5.485127 5.063754 6.536612 12.836567 5.635135 29 C 6.175031 5.519178 7.206667 13.918821 6.306755 30 C 5.915148 5.425253 6.682981 13.780665 6.211379 31 C 4.909175 4.872593 5.357298 12.556627 5.437314 32 H 2.098146 2.150840 6.352811 9.612536 1.081002 33 H 3.229708 2.145554 6.158301 12.254482 3.146471 34 H 3.240296 5.024776 1.926591 8.153875 4.379513 35 H 5.091814 6.134263 3.316793 10.937735 6.148443 36 H 6.934122 8.957818 3.345121 7.701199 8.231018 37 H 6.902275 9.100724 4.065606 5.629546 8.100296 38 H 8.074625 10.298532 5.830890 3.486539 9.107529 39 H 6.608491 8.667013 4.894244 3.488626 7.466234 40 H 5.125013 7.217495 2.531492 5.640639 6.215304 41 H 4.196918 4.556766 4.942399 10.723179 4.594477 42 H 7.120801 6.243612 8.279354 14.921383 7.130495 43 H 6.708265 6.092756 7.438251 14.686556 6.977190 44 H 3.264804 3.956936 4.075648 10.947801 4.120872 45 H 2.523655 4.182059 2.755782 9.192141 3.748614 46 H 5.638686 6.963329 3.005659 9.656873 6.667034 47 H 6.640035 7.924737 3.473641 10.551815 7.746004 48 H 6.091837 6.952064 4.187241 11.338770 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799174 2.544830 1.563288 0.000000 15 C 5.896304 3.918946 2.562302 1.535140 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237824 4.808624 4.825704 3.916773 4.665464 18 C 6.683506 4.390949 4.276058 3.673053 4.351098 19 C 10.353786 8.949655 8.925089 8.920533 9.277442 20 C 7.387541 5.362554 5.286356 4.937425 5.489190 21 C 8.365382 6.396204 6.523605 6.143407 6.775217 22 C 9.237252 7.470446 7.587998 7.340626 7.892494 23 C 9.237457 7.659382 7.622369 7.539139 7.942403 24 C 8.361394 6.822394 6.598009 6.600065 6.885377 25 C 7.393878 5.630916 5.346549 5.240361 5.574674 26 C 3.312228 2.515428 1.525467 2.537262 2.998427 27 C 3.733253 3.583269 2.536151 3.621078 3.663091 28 C 4.392394 4.718428 3.805988 4.763874 4.652945 29 C 4.696460 5.075808 4.348174 5.118549 5.093227 30 C 4.363302 4.385912 3.844229 4.417131 4.635799 31 C 3.673407 3.103702 2.557324 3.122601 3.616081 32 H 3.130963 4.462804 5.222109 6.635887 7.636985 33 H 1.080384 2.861606 3.594194 4.875564 5.920571 34 H 4.389713 2.661078 1.930696 2.485962 3.081549 35 H 4.913535 2.739264 2.163947 1.091797 2.153540 36 H 8.161033 5.769738 5.885201 4.952577 5.662047 37 H 8.606975 6.548205 6.812029 6.305740 7.047745 38 H 10.069869 8.328720 8.547216 8.269708 8.869807 39 H 8.610304 7.278885 6.939978 7.076448 7.228397 40 H 6.852143 5.148938 4.634698 4.618814 4.803946 41 H 4.024884 3.829148 2.732845 3.865114 3.816759 42 H 5.526591 6.122713 5.430972 6.168528 6.056247 43 H 5.006310 5.062280 4.689683 5.088594 5.346709 44 H 2.723273 1.089737 2.184722 2.814956 4.226703 45 H 3.298488 1.089316 2.176824 2.736656 4.182305 46 H 6.074394 4.221434 2.782925 2.168994 1.091234 47 H 6.848075 4.711419 3.512070 2.171571 1.091891 48 H 5.883468 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716680 1.399021 22 C 5.973186 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452425 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877804 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871850 8.758438 29 C 6.575980 8.989107 8.555118 12.914868 9.551436 30 C 5.869777 8.217960 7.963217 12.726334 9.094281 31 C 4.530915 6.860413 6.611954 11.482052 7.765376 32 H 6.779006 7.973412 7.071311 8.866953 7.150489 33 H 5.740633 7.649354 7.230128 11.270894 8.083604 34 H 2.445983 4.195744 3.181161 7.097617 3.785461 35 H 2.120252 4.266506 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184051 5.870716 4.631897 2.673261 3.401412 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781188 6.924263 42 H 7.639224 10.054426 9.630718 13.933064 10.621333 43 H 6.510208 8.773482 8.659132 13.614191 9.865135 44 H 3.389479 5.162137 5.012132 9.861815 6.124744 45 H 2.567878 3.954246 3.546387 8.108519 4.479403 46 H 2.769446 4.792787 4.198935 8.597063 5.102482 47 H 2.685320 4.465115 4.391717 9.445828 5.586989 48 H 3.436884 5.698996 5.407389 10.257706 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928270 6.721072 27 C 8.705558 9.613116 9.370696 8.156624 7.073591 28 C 10.085675 10.994655 10.729913 9.494985 8.434879 29 C 10.841092 11.849033 11.710621 10.531139 9.390521 30 C 10.317584 11.424336 11.447894 10.363327 9.135157 31 C 8.963804 10.093229 10.176068 9.142624 7.883909 32 H 7.917745 8.355838 8.079535 7.322103 6.826728 33 H 9.088039 10.045294 10.103828 9.211431 8.163315 34 H 5.109465 5.999507 5.842556 4.729570 3.542740 35 H 6.797256 8.065739 8.394294 7.543094 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153973 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686968 7.420019 6.437877 42 H 11.917876 12.915117 12.748393 11.548523 10.429306 43 H 11.041046 12.199888 12.307102 11.269288 10.008642 44 H 7.079162 8.231558 8.542490 7.773688 6.544835 45 H 5.410660 6.504527 6.799888 6.087520 4.905397 46 H 6.455635 7.444959 7.325061 6.171705 4.940304 47 H 6.781537 7.939877 8.095303 7.133412 5.819739 48 H 7.837391 8.942276 8.944817 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621134 6.441409 7.202610 7.212399 33 H 3.159428 3.675135 4.079830 4.074787 3.605331 34 H 3.200654 3.616967 4.999441 5.880498 5.636457 35 H 2.761893 4.036652 4.988416 5.045193 4.093230 36 H 7.308962 8.319970 9.601899 10.029281 9.214236 37 H 8.332935 9.145094 10.510858 11.152275 10.504644 38 H 10.048681 10.634198 12.017451 12.841766 12.370597 39 H 8.152595 8.197123 9.483145 10.611965 10.585460 40 H 5.907112 6.143087 7.482432 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737685 3.984997 4.916947 4.971739 4.037026 45 H 3.460847 4.488792 5.708102 6.128456 5.422338 46 H 3.319672 3.649363 4.728938 5.435004 5.218835 47 H 4.008405 4.724709 5.634924 5.958563 5.406880 48 H 2.672290 3.194739 3.928178 4.238165 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010019 4.969380 0.000000 35 H 2.826933 7.126642 4.785351 3.487391 0.000000 36 H 7.859427 8.783197 8.577356 5.236169 5.210871 37 H 9.129103 8.378786 9.263261 5.637370 6.806618 38 H 11.024136 9.108277 10.881024 7.021762 8.932117 39 H 9.440389 7.369226 9.486274 5.014744 8.081938 40 H 7.132120 6.466901 7.583406 2.759736 5.632368 41 H 3.363347 5.283842 4.234957 3.181682 4.520641 42 H 3.383818 7.982214 4.839168 6.933177 6.051497 43 H 2.132395 7.998777 4.107300 6.554533 4.561652 44 H 2.797587 5.158134 2.682906 3.643480 2.564172 45 H 4.097907 4.599052 3.786459 2.557939 3.027844 46 H 4.243006 7.410248 6.252575 2.657545 3.060027 47 H 4.430192 8.593115 6.840823 3.887161 2.515056 48 H 3.071196 7.888895 5.748345 3.758133 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223417 8.818524 10.104432 7.357857 5.461421 42 H 11.090582 12.234555 13.913018 11.588416 9.506426 43 H 9.720788 11.144212 13.114238 11.544332 9.240894 44 H 6.057817 7.089684 9.035807 8.288323 6.108110 45 H 4.862735 5.513380 7.320673 6.657493 4.598212 46 H 5.800484 6.886167 8.469144 6.398770 4.061221 47 H 5.352207 6.962531 8.868293 7.552939 5.162322 48 H 6.692200 8.111073 9.929696 8.105335 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970756 4.510917 0.000000 45 H 4.571640 7.186171 6.067957 1.770419 0.000000 46 H 3.490853 6.388978 6.052358 4.763450 4.409807 47 H 4.893709 6.871960 5.985338 4.911933 4.828100 48 H 3.557465 5.133458 4.547524 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714725555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000050 0.000002 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 0.000000427 0.000000080 2 9 0.000000435 0.000000813 0.000000512 3 9 -0.000000264 0.000000569 0.000000053 4 8 -0.000000120 -0.000000043 0.000000079 5 7 0.000000390 -0.000000032 0.000000503 6 7 0.000000838 -0.000000473 -0.000000000 7 7 0.000000530 -0.000000303 0.000000637 8 7 -0.000000160 0.000000040 -0.000000323 9 7 -0.000000640 -0.000001746 -0.000001072 10 6 0.000000715 -0.000000672 0.000000693 11 6 0.000000883 -0.000000013 0.000000434 12 6 0.000000252 0.000000077 0.000000355 13 6 0.000000329 0.000000351 0.000000138 14 6 -0.000000036 0.000000473 0.000000271 15 6 -0.000000361 0.000000654 -0.000000134 16 6 -0.000000606 0.000000496 -0.000000212 17 6 -0.000000317 0.000000191 -0.000000029 18 6 -0.000000263 -0.000000316 0.000000002 19 6 -0.000000123 -0.000001672 -0.000000500 20 6 -0.000000166 -0.000000530 -0.000000110 21 6 -0.000000175 -0.000000705 -0.000000378 22 6 -0.000000492 -0.000000942 -0.000000600 23 6 -0.000000380 -0.000001198 -0.000000626 24 6 -0.000000455 -0.000000885 -0.000000858 25 6 -0.000000282 -0.000000682 -0.000000518 26 6 0.000000055 0.000000552 0.000000104 27 6 -0.000000008 0.000000395 0.000000045 28 6 0.000000209 0.000000427 0.000000266 29 6 0.000000112 0.000000991 0.000000148 30 6 0.000000174 0.000001088 0.000000392 31 6 -0.000000055 0.000000849 0.000000744 32 1 0.000000727 -0.000000805 0.000000332 33 1 0.000000707 0.000000214 0.000000647 34 1 -0.000000049 -0.000000040 -0.000000121 35 1 -0.000000063 0.000000762 0.000000167 36 1 -0.000000025 0.000000017 -0.000000124 37 1 -0.000000067 -0.000000669 -0.000000230 38 1 -0.000000214 -0.000001266 -0.000000446 39 1 -0.000000456 -0.000001076 -0.000000766 40 1 -0.000000386 -0.000000460 -0.000000520 41 1 -0.000000215 0.000000245 -0.000000093 42 1 0.000000094 0.000001075 0.000000359 43 1 0.000000269 0.000001285 0.000000603 44 1 0.000000411 0.000000358 0.000000404 45 1 0.000000364 0.000000033 0.000000335 46 1 -0.000000561 0.000000490 -0.000000323 47 1 -0.000000531 0.000000815 -0.000000216 48 1 -0.000000387 0.000000842 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000113 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.77D-11 DEPred=-2.38D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.65463983D-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= 2.43473502D-03 Quartic linear search produced a step of -0.63836. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.798745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926598 6.672199 2 9 0 -1.993572 10.817249 2.821834 3 9 0 2.363530 9.382167 -0.058470 4 8 0 1.085030 8.419791 4.465497 5 7 0 1.126399 11.195087 5.090711 6 7 0 2.138385 10.916534 5.943542 7 7 0 2.709319 12.614136 4.570777 8 7 0 -0.491440 7.381732 6.489790 9 7 0 3.767684 4.254628 11.992276 10 6 0 3.059568 11.790698 5.592805 11 6 0 1.488261 12.206436 4.283100 12 6 0 -0.102283 10.427911 5.114147 13 6 0 -0.055352 9.191510 4.177613 14 6 0 -1.350360 8.337804 4.372580 15 6 0 -1.366103 7.115848 3.443477 16 6 0 -1.476984 7.878979 5.802323 17 6 0 -2.193309 7.229895 8.033602 18 6 0 -0.873914 7.013868 7.765442 19 6 0 2.984732 4.723061 11.280295 20 6 0 0.121512 6.431386 8.682722 21 6 0 -0.114421 6.372592 10.060452 22 6 0 0.817932 5.811126 10.914693 23 6 0 2.013821 5.303019 10.398440 24 6 0 2.264767 5.363744 9.025175 25 6 0 1.323252 5.924380 8.178960 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176732 9.297958 1.963409 28 6 0 1.279848 9.738279 0.655706 29 6 0 0.315426 10.527898 0.056544 30 6 0 -0.796428 10.886760 0.807891 31 6 0 -0.896779 10.445717 2.113910 32 1 0 4.015574 11.841458 6.094843 33 1 0 0.838744 12.610031 3.519905 34 1 0 0.919198 7.979472 5.321642 35 1 0 -2.207796 8.972055 4.139022 36 1 0 -2.743526 7.004421 8.934290 37 1 0 -1.027657 6.783476 10.475233 38 1 0 0.628466 5.771579 11.980923 39 1 0 3.192449 4.969948 8.626576 40 1 0 1.512532 5.966339 7.113634 41 1 0 1.953113 8.681983 2.395789 42 1 0 0.435086 10.851217 -0.970232 43 1 0 -1.586106 11.502914 0.395110 44 1 0 -0.929095 11.081867 4.838015 45 1 0 -0.242564 10.104489 6.144840 46 1 0 -0.482467 6.499394 3.616573 47 1 0 -2.255739 6.510067 3.627337 48 1 0 -1.374957 7.425217 2.397054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479509 3.876182 5.597431 2.845149 0.000000 6 N 5.970056 5.179574 6.199123 3.086729 1.352415 7 N 7.663379 5.329614 5.656423 4.499103 2.188530 8 N 2.551466 5.245292 7.418376 2.767777 4.372242 9 N 9.342498 12.663218 13.171324 9.010972 10.137947 10 C 7.248513 5.844666 6.182427 4.066035 2.084225 11 C 6.630735 4.023470 5.252792 3.812420 1.343877 12 C 4.117062 2.997209 5.824927 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438540 3.848911 15 C 3.698396 3.805329 5.595534 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275578 17 C 1.718592 6.330208 9.533031 4.989462 5.950111 18 C 2.540229 6.337082 8.792240 4.087019 5.351452 19 C 8.188028 11.552845 12.274395 7.982240 9.146118 20 C 3.985085 7.619671 9.494324 4.760999 6.050222 21 C 4.700175 8.699643 10.843909 6.077272 7.035227 22 C 6.072747 9.922711 11.642659 6.961940 7.937314 23 C 6.758697 10.191707 11.229813 6.765851 7.979723 24 C 6.291635 9.292772 9.933281 5.614434 7.126041 25 C 4.977400 7.977487 8.994094 4.480361 6.111987 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704772 31 C 5.608280 1.357258 4.059555 3.682649 3.676431 32 H 8.034966 6.918919 6.829394 4.790685 3.126245 33 H 6.814265 3.423943 5.054586 4.302663 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230548 35 H 2.846437 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243080 10.611570 6.052374 6.878307 37 H 4.423930 8.705104 11.367157 6.577074 7.286656 38 H 6.769688 10.780668 12.688332 7.981423 8.782790 39 H 7.115334 9.735542 9.776748 5.801483 7.451393 40 H 4.919010 7.365029 7.989440 3.635219 5.619708 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865945 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431492 44 H 4.185136 2.295239 6.140515 3.358886 2.074062 45 H 3.535599 3.823144 6.767165 2.724134 2.043197 46 H 4.195031 4.643159 5.469554 2.620237 5.177940 47 H 3.434893 4.389691 6.570523 3.938311 5.960682 48 H 4.593034 3.474047 4.882165 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439503 6.426937 0.000000 9 N 9.144550 11.228542 7.628648 0.000000 10 C 1.317482 1.358406 5.731773 9.911963 0.000000 11 C 2.200812 1.319075 5.662726 11.307449 2.087384 12 C 2.438696 3.602768 3.364973 10.019717 3.476148 13 C 3.302528 4.417279 2.968439 10.002868 4.296659 14 C 4.614012 5.899770 2.476771 10.046216 5.732268 15 C 5.742558 6.936212 3.180527 10.374214 6.786782 16 C 4.724148 6.439220 1.300447 8.885830 5.993810 17 C 6.059969 8.063309 2.302774 7.749629 7.372322 18 C 5.255860 7.376208 1.381629 6.857403 6.558258 19 C 8.219267 10.361590 6.488547 1.157307 9.072191 20 C 5.629159 7.863284 2.467351 5.383864 6.848502 21 C 6.532342 8.778776 3.729629 4.825811 7.706488 22 C 7.247146 9.492289 4.874528 3.504984 8.312804 23 C 7.167509 9.375383 5.086740 2.591423 8.141111 24 C 6.351843 8.521002 4.254072 3.506079 7.329298 25 C 5.530202 7.726125 2.875809 4.827494 6.642039 26 C 4.028881 4.377163 4.428328 11.341606 4.662740 27 C 4.402957 4.488232 5.190650 11.520694 4.788669 28 C 5.485124 5.063766 6.536613 12.836572 5.635138 29 C 6.175027 5.519186 7.206667 13.918825 6.306756 30 C 5.915144 5.425256 6.682980 13.780667 6.211378 31 C 4.909172 4.872594 5.357297 12.556628 5.437313 32 H 2.098146 2.150840 6.352820 9.612552 1.081002 33 H 3.229708 2.145554 6.158305 12.254490 3.146472 34 H 3.240294 5.024782 1.926594 8.153876 4.379516 35 H 5.091815 6.134263 3.316793 10.937736 6.148444 36 H 6.934137 8.957827 3.345121 7.701201 8.231031 37 H 6.902334 9.100779 4.065612 5.629546 8.100357 38 H 8.074675 10.298582 5.830894 3.486540 9.107585 39 H 6.608450 8.666979 4.894241 3.488627 7.466195 40 H 5.124962 7.217453 2.531486 5.640639 6.215256 41 H 4.196915 4.556780 4.942402 10.723185 4.594482 42 H 7.120798 6.243620 8.279354 14.921388 7.130497 43 H 6.708261 6.092756 7.438250 14.686558 6.977187 44 H 3.264806 3.956933 4.075647 10.947802 4.120872 45 H 2.523659 4.182059 2.755782 9.192142 3.748616 46 H 5.638685 6.963338 3.005657 9.656871 6.667039 47 H 6.640036 7.924742 3.473642 10.551816 7.746007 48 H 6.091834 6.952068 4.187240 11.338769 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237830 4.808629 4.825707 3.916772 4.665461 18 C 6.683513 4.390953 4.276060 3.673053 4.351095 19 C 10.353795 8.949657 8.925091 8.920533 9.277441 20 C 7.387549 5.362557 5.286357 4.937425 5.489188 21 C 8.365412 6.396225 6.523617 6.143410 6.775212 22 C 9.237281 7.470464 7.588008 7.340629 7.892489 23 C 9.237465 7.659384 7.622370 7.539139 7.942402 24 C 8.361380 6.822379 6.598000 6.600062 6.885379 25 C 7.393861 5.630898 5.346537 5.240357 5.574677 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733265 3.583270 2.536151 3.621077 3.663089 28 C 4.392406 4.718429 3.805988 4.763872 4.652942 29 C 4.696468 5.075808 4.348174 5.118547 5.093225 30 C 4.363305 4.385912 3.844229 4.417129 4.635798 31 C 3.673409 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635889 7.636988 33 H 1.080384 2.861606 3.594200 4.875567 5.920577 34 H 4.389718 2.661076 1.930696 2.485963 3.081551 35 H 4.913535 2.739265 2.163947 1.091797 2.153539 36 H 8.161039 5.769743 5.885203 4.952577 5.662043 37 H 8.607023 6.548242 6.812050 6.305747 7.047738 38 H 10.069911 8.328747 8.547233 8.269713 8.869800 39 H 8.610273 7.278858 6.939961 7.076443 7.228402 40 H 6.852104 5.148902 4.634674 4.618806 4.803953 41 H 4.024898 3.829149 2.732846 3.865113 3.816756 42 H 5.526599 6.122713 5.430972 6.168525 6.056244 43 H 5.006311 5.062279 4.689683 5.088592 5.346708 44 H 2.723270 1.089737 2.184722 2.814955 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182305 46 H 6.074402 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226557 0.000000 21 C 4.717779 3.027353 2.501027 3.716681 1.399021 22 C 5.973188 4.402404 3.771832 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933577 3.763132 2.452426 2.418817 25 C 4.160550 3.753891 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763085 10.292240 6.769298 27 C 4.877805 7.244398 6.563978 10.535793 7.381050 28 C 6.127380 8.531598 7.912614 11.871855 8.758440 29 C 6.575978 8.989106 8.555118 12.914872 9.551438 30 C 5.869775 8.217959 7.963217 12.726336 9.094281 31 C 4.530913 6.860412 6.611953 11.482053 7.765376 32 H 6.779012 7.973426 7.071324 8.866969 7.150504 33 H 5.740634 7.649357 7.230133 11.270902 8.083610 34 H 2.445985 4.195747 3.181164 7.097619 3.785463 35 H 2.120252 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932593 37 H 4.820592 2.742188 2.723910 4.581779 2.158160 38 H 6.859238 5.066601 4.644428 2.672500 3.401540 39 H 6.184050 5.870721 4.631897 2.673262 3.401413 40 H 3.783508 4.021961 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781194 6.924267 42 H 7.639222 10.054425 9.630718 13.933069 10.621335 43 H 6.510205 8.773480 8.659131 13.614192 9.865134 44 H 3.389478 5.162140 5.012134 9.861816 6.124746 45 H 2.567880 3.954253 3.546391 8.108521 4.479406 46 H 2.769444 4.792782 4.198931 8.597061 5.102478 47 H 2.685320 4.465112 4.391715 9.445829 5.586988 48 H 3.436883 5.698993 5.407387 10.257705 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073304 9.029016 7.928262 6.721062 27 C 8.705570 9.613128 9.370700 8.156617 7.073583 28 C 10.085687 10.994667 10.729917 9.494979 8.434872 29 C 10.841103 11.849044 11.710624 10.531133 9.390513 30 C 10.317594 11.424346 11.447895 10.363319 9.135148 31 C 8.963814 10.093238 10.176069 9.142615 7.883899 32 H 7.917791 8.355883 8.079551 7.322087 6.826709 33 H 9.088065 10.045319 10.103835 9.211418 8.163300 34 H 5.109477 5.999516 5.842557 4.729561 3.542729 35 H 6.797261 8.065743 8.394295 7.543091 6.170714 36 H 2.929103 4.246167 5.260310 5.270966 4.275008 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267711 9.061025 8.686973 7.420013 6.437870 42 H 11.917887 12.915128 12.748396 11.548517 10.429299 43 H 11.041055 12.199896 12.307103 11.269279 10.008632 44 H 7.079181 8.231574 8.542491 7.773673 6.544818 45 H 5.410683 6.504545 6.799890 6.087504 4.905378 46 H 6.455626 7.444951 7.325058 6.171707 4.940307 47 H 6.781527 7.939869 8.095304 7.133420 5.819748 48 H 7.837387 8.942272 8.944815 7.837681 6.554638 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441411 7.202610 7.212397 33 H 3.159438 3.675152 4.079849 4.074802 3.605339 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308963 8.319971 9.601899 10.029280 9.214234 37 H 8.332955 9.145114 10.510878 11.152294 10.504662 38 H 10.048697 10.634216 12.017469 12.841783 12.370613 39 H 8.152579 8.197108 9.483132 10.611951 10.585445 40 H 5.907091 6.143067 7.482414 8.487839 8.324917 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971739 4.037025 45 H 3.460847 4.488793 5.708103 6.128457 5.422338 46 H 3.319674 3.649364 4.728939 5.435006 5.218837 47 H 4.008403 4.724706 5.634919 5.958558 5.406876 48 H 2.672289 3.194734 3.928172 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010022 4.969387 0.000000 35 H 2.826929 7.126644 4.785351 3.487392 0.000000 36 H 7.859426 8.783213 8.577359 5.236172 5.210871 37 H 9.129122 8.378854 9.263303 5.637389 6.806627 38 H 11.024150 9.108341 10.881060 7.021776 8.932124 39 H 9.440373 7.369183 9.486247 5.014727 8.081933 40 H 7.132100 6.466852 7.583371 2.759707 5.632360 41 H 3.363346 5.283846 4.234975 3.181685 4.520639 42 H 3.383818 7.982214 4.839183 6.933178 6.051492 43 H 2.132396 7.998774 4.107304 6.554534 4.561648 44 H 2.797585 5.158134 2.682901 3.643478 2.564171 45 H 4.097906 4.599054 3.786456 2.557937 3.027846 46 H 4.243008 7.410252 6.252586 2.657547 3.060027 47 H 4.430189 8.593118 6.840828 3.887164 2.515055 48 H 3.071196 7.888894 5.748352 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.708737 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744094 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818545 10.104451 7.357843 5.461401 42 H 11.090580 12.234574 13.913035 11.588403 9.506409 43 H 9.720785 11.144229 13.114252 11.544317 9.240876 44 H 6.057820 7.089718 9.035833 8.288297 6.108077 45 H 4.862742 5.513420 7.320701 6.657465 4.598174 46 H 5.800478 6.886156 8.469134 6.398776 4.061232 47 H 5.352202 6.962515 8.868281 7.552953 5.162342 48 H 6.692197 8.111068 9.929691 8.105337 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970756 4.510915 0.000000 45 H 4.571641 7.186172 6.067957 1.770419 0.000000 46 H 3.490854 6.388979 6.052360 4.763450 4.409807 47 H 4.893707 6.871955 5.985334 4.911932 4.828101 48 H 3.557459 5.133454 4.547524 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710756485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000021 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000026 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000470 0.000000083 2 9 0.000000312 0.000000912 0.000000529 3 9 -0.000000140 0.000000529 0.000000030 4 8 -0.000000060 0.000000014 -0.000000061 5 7 0.000000545 -0.000000029 0.000000360 6 7 0.000000477 -0.000000406 0.000000320 7 7 0.000000732 -0.000000304 0.000000527 8 7 -0.000000216 0.000000015 -0.000000039 9 7 -0.000000492 -0.000001797 -0.000000931 10 6 0.000000699 -0.000000649 0.000000421 11 6 0.000000687 -0.000000090 0.000000596 12 6 0.000000395 0.000000117 0.000000360 13 6 0.000000039 0.000000336 0.000000129 14 6 -0.000000099 0.000000525 0.000000051 15 6 -0.000000386 0.000000703 -0.000000125 16 6 -0.000000015 0.000000267 0.000000049 17 6 -0.000000130 0.000000040 -0.000000054 18 6 -0.000000085 -0.000000098 -0.000000385 19 6 -0.000000455 -0.000001520 -0.000000815 20 6 -0.000000272 -0.000000507 -0.000000320 21 6 -0.000000174 -0.000000655 -0.000000342 22 6 -0.000000160 -0.000001036 -0.000000504 23 6 -0.000000355 -0.000001186 -0.000000639 24 6 -0.000000464 -0.000001012 -0.000000612 25 6 -0.000000360 -0.000000712 -0.000000515 26 6 0.000000008 0.000000538 0.000000231 27 6 -0.000000006 0.000000410 0.000000051 28 6 -0.000000056 0.000000643 0.000000145 29 6 0.000000073 0.000000935 0.000000361 30 6 0.000000245 0.000001002 0.000000479 31 6 0.000000205 0.000000841 0.000000354 32 1 0.000000724 -0.000000844 0.000000350 33 1 0.000000721 0.000000226 0.000000668 34 1 -0.000000128 -0.000000118 -0.000000099 35 1 -0.000000006 0.000000744 0.000000215 36 1 -0.000000111 0.000000021 -0.000000075 37 1 -0.000000063 -0.000000556 -0.000000214 38 1 -0.000000180 -0.000001144 -0.000000477 39 1 -0.000000551 -0.000001133 -0.000000778 40 1 -0.000000440 -0.000000532 -0.000000503 41 1 -0.000000140 0.000000183 -0.000000064 42 1 0.000000101 0.000001074 0.000000403 43 1 0.000000320 0.000001250 0.000000624 44 1 0.000000471 0.000000366 0.000000493 45 1 0.000000356 0.000000000 0.000000314 46 1 -0.000000522 0.000000475 -0.000000302 47 1 -0.000000522 0.000000828 -0.000000196 48 1 -0.000000400 0.000000866 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000031 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.82D-11 DEPred=-4.80D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.39685415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.610708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926589 6.672195 2 9 0 -1.993575 10.817247 2.821832 3 9 0 2.363536 9.382180 -0.058465 4 8 0 1.085029 8.419791 4.465497 5 7 0 1.126393 11.195084 5.090716 6 7 0 2.138373 10.916533 5.943554 7 7 0 2.709318 12.614128 4.570785 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767689 4.254638 11.992275 10 6 0 3.059561 11.790694 5.592818 11 6 0 1.488262 12.206429 4.283104 12 6 0 -0.102289 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350361 8.337800 4.372577 15 6 0 -1.366102 7.115846 3.443472 16 6 0 -1.476985 7.878973 5.802320 17 6 0 -2.193309 7.229889 8.033599 18 6 0 -0.873914 7.013865 7.765438 19 6 0 2.984735 4.723068 11.280294 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114406 6.372621 10.060453 22 6 0 0.817948 5.811158 10.914695 23 6 0 2.013824 5.303023 10.398438 24 6 0 2.264756 5.363719 9.025169 25 6 0 1.323240 5.924353 8.178954 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279852 9.738287 0.655709 29 6 0 0.315430 10.527906 0.056547 30 6 0 -0.796427 10.886765 0.807892 31 6 0 -0.896779 10.445718 2.113910 32 1 0 4.015564 11.841453 6.094861 33 1 0 0.838749 12.610022 3.519903 34 1 0 0.919196 7.979470 5.321641 35 1 0 -2.207798 8.972050 4.139020 36 1 0 -2.743525 7.004413 8.934286 37 1 0 -1.027632 6.783528 10.475236 38 1 0 0.628494 5.771635 11.980927 39 1 0 3.192428 4.969901 8.626567 40 1 0 1.512509 5.966290 7.113625 41 1 0 1.953115 8.681988 2.395791 42 1 0 0.435092 10.851229 -0.970228 43 1 0 -1.586104 11.502918 0.395111 44 1 0 -0.929101 11.081864 4.838015 45 1 0 -0.242572 10.104485 6.144840 46 1 0 -0.482463 6.499394 3.616567 47 1 0 -2.255735 6.510062 3.627331 48 1 0 -1.374956 7.425217 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479507 3.876184 5.597429 2.845147 0.000000 6 N 5.970049 5.179576 6.199127 3.086731 1.352415 7 N 7.663377 5.329618 5.656413 4.499096 2.188530 8 N 2.551467 5.245292 7.418375 2.767775 4.372238 9 N 9.342498 12.663216 13.171320 9.010969 10.137936 10 C 7.248508 5.844669 6.182426 4.066032 2.084225 11 C 6.630734 4.023473 5.252781 3.812413 1.343877 12 C 4.117061 2.997209 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994360 5.875193 2.438541 3.848910 15 C 3.698397 3.805329 5.595536 2.958522 5.056296 16 C 1.734964 4.217063 7.166451 2.939982 4.275576 17 C 1.718592 6.330209 9.533031 4.989461 5.950105 18 C 2.540229 6.337082 8.792239 4.087016 5.351445 19 C 8.188027 11.552843 12.274390 7.982237 9.146109 20 C 3.985085 7.619671 9.494322 4.760997 6.050214 21 C 4.700176 8.699633 10.843899 6.077260 7.035198 22 C 6.072748 9.922702 11.642649 6.961929 7.937287 23 C 6.758696 10.191706 11.229810 6.765848 7.979713 24 C 6.291634 9.292780 9.933287 5.614441 7.126052 25 C 4.977399 7.977495 8.994101 4.480371 6.112002 26 C 5.272503 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676432 32 H 8.034960 6.918922 6.829395 4.790682 3.126245 33 H 6.814267 3.423946 5.054569 4.302654 2.133598 34 H 4.124318 4.773495 5.744497 0.976916 3.230547 35 H 2.846437 2.277197 6.219661 3.354741 4.118792 36 H 2.454006 7.243081 10.611570 6.052372 6.878301 37 H 4.423932 8.705086 11.367139 6.577055 7.286611 38 H 6.769690 10.780653 12.688316 7.981407 8.782751 39 H 7.115332 9.735555 9.776761 5.801498 7.451419 40 H 4.919007 7.365046 7.989457 3.635243 5.619745 41 H 6.570230 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109924 43 H 7.357142 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295239 6.140513 3.358886 2.074062 45 H 3.535596 3.823144 6.767165 2.724135 2.043196 46 H 4.195033 4.643158 5.469554 2.620237 5.177939 47 H 3.434894 4.389692 6.570527 3.938311 5.960682 48 H 4.593035 3.474046 4.882170 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426930 0.000000 9 N 9.144536 11.228523 7.628647 0.000000 10 C 1.317482 1.358406 5.731766 9.911944 0.000000 11 C 2.200812 1.319075 5.662721 11.307436 2.087384 12 C 2.438696 3.602768 3.364971 10.019712 3.476148 13 C 3.302530 4.417276 2.968438 10.002865 4.296658 14 C 4.614011 5.899768 2.476771 10.046216 5.732266 15 C 5.742559 6.936209 3.180528 10.374216 6.786780 16 C 4.724144 6.439216 1.300447 8.885829 5.993805 17 C 6.059959 8.063303 2.302774 7.749628 7.372312 18 C 5.255850 7.376199 1.381629 6.857402 6.558247 19 C 8.219253 10.361573 6.488546 1.157307 9.072172 20 C 5.629147 7.863271 2.467351 5.383863 6.848488 21 C 6.532304 8.778740 3.729626 4.825811 7.706448 22 C 7.247110 9.492253 4.874525 3.504984 8.312764 23 C 7.167495 9.375367 5.086740 2.591422 8.141094 24 C 6.351855 8.521010 4.254074 3.506078 7.329308 25 C 5.530218 7.726136 2.875812 4.827494 6.642052 26 C 4.028885 4.377161 4.428328 11.341602 4.662741 27 C 4.402961 4.488226 5.190649 11.520690 4.788669 28 C 5.485128 5.063759 6.536613 12.836568 5.635139 29 C 6.175031 5.519182 7.206667 13.918822 6.306757 30 C 5.915147 5.425255 6.682980 13.780664 6.211381 31 C 4.909175 4.872595 5.357297 12.556626 5.437315 32 H 2.098146 2.150840 6.352811 9.612529 1.081002 33 H 3.229708 2.145554 6.158301 12.254478 3.146472 34 H 3.240294 5.024776 1.926591 8.153873 4.379512 35 H 5.091814 6.134264 3.316793 10.937735 6.148444 36 H 6.934125 8.957821 3.345121 7.701199 8.231021 37 H 6.902279 9.100727 4.065606 5.629547 8.100299 38 H 8.074626 10.298532 5.830890 3.486539 9.107530 39 H 6.608481 8.667005 4.894244 3.488626 7.466224 40 H 5.125005 7.217488 2.531492 5.640639 6.215296 41 H 4.196920 4.556772 4.942400 10.723181 4.594481 42 H 7.120801 6.243616 8.279354 14.921383 7.130498 43 H 6.708264 6.092758 7.438250 14.686555 6.977190 44 H 3.264805 3.956935 4.075647 10.947798 4.120872 45 H 2.523656 4.182059 2.755780 9.192138 3.748615 46 H 5.638686 6.963331 3.005659 9.656874 6.667036 47 H 6.640035 7.924739 3.473642 10.551818 7.746005 48 H 6.091836 6.952066 4.187241 11.338771 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544830 1.563288 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237826 4.808626 4.825705 3.916773 4.665463 18 C 6.683506 4.390950 4.276058 3.673053 4.351097 19 C 10.353782 8.949652 8.925088 8.920533 9.277443 20 C 7.387540 5.362553 5.286355 4.937424 5.489190 21 C 8.365383 6.396205 6.523606 6.143407 6.775217 22 C 9.237251 7.470445 7.587997 7.340626 7.892494 23 C 9.237453 7.659380 7.622368 7.539139 7.942404 24 C 8.361389 6.822390 6.598007 6.600064 6.885378 25 C 7.393873 5.630912 5.346547 5.240360 5.574676 26 C 3.312230 2.515428 1.525467 2.537262 2.998427 27 C 3.733257 3.583269 2.536151 3.621078 3.663090 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696462 5.075807 4.348174 5.118549 5.093227 30 C 4.363303 4.385911 3.844229 4.417131 4.635800 31 C 3.673408 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594195 4.875565 5.920572 34 H 4.389713 2.661077 1.930696 2.485963 3.081550 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161035 5.769741 5.885202 4.952577 5.662046 37 H 8.606978 6.548208 6.812030 6.305740 7.047745 38 H 10.069870 8.328721 8.547217 8.269708 8.869806 39 H 8.610296 7.278879 6.939975 7.076448 7.228399 40 H 6.852137 5.148933 4.634696 4.618813 4.803947 41 H 4.024888 3.829149 2.732846 3.865113 3.816757 42 H 5.526592 6.122712 5.430972 6.168527 6.056247 43 H 5.006310 5.062279 4.689683 5.088594 5.346710 44 H 2.723273 1.089737 2.184722 2.814956 4.226703 45 H 3.298488 1.089316 2.176824 2.736656 4.182305 46 H 6.074396 4.221434 2.782925 2.168994 1.091234 47 H 6.848077 4.711419 3.512070 2.171571 1.091891 48 H 5.883469 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452425 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763084 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871851 8.758438 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869777 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860413 6.611953 11.482050 7.765375 32 H 6.779007 7.973414 7.071311 8.866946 7.150488 33 H 5.740633 7.649356 7.230129 11.270890 8.083603 34 H 2.445984 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673261 3.401412 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781190 6.924265 42 H 7.639223 10.054426 9.630718 13.933065 10.621334 43 H 6.510207 8.773481 8.659131 13.614189 9.865134 44 H 3.389479 5.162140 5.012132 9.861813 6.124744 45 H 2.567878 3.954249 3.546387 8.108517 4.479402 46 H 2.769445 4.792785 4.198935 8.597064 5.102482 47 H 2.685320 4.465114 4.391717 9.445831 5.586990 48 H 3.436884 5.698995 5.407389 10.257707 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029014 7.928268 6.721070 27 C 8.705559 9.613117 9.370697 8.156624 7.073591 28 C 10.085677 10.994657 10.729914 9.494986 8.434879 29 C 10.841093 11.849034 11.710621 10.531139 9.390521 30 C 10.317584 11.424336 11.447893 10.363326 9.135156 31 C 8.963804 10.093228 10.176067 9.142622 7.883907 32 H 7.917746 8.355837 8.079530 7.322096 6.826722 33 H 9.088040 10.045294 10.103825 9.211426 8.163312 34 H 5.109466 5.999507 5.842555 4.729568 3.542739 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929109 4.246171 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686970 7.420019 6.437877 42 H 11.917877 12.915118 12.748393 11.548523 10.429306 43 H 11.041045 12.199887 12.307101 11.269286 10.008641 44 H 7.079163 8.231558 8.542488 7.773684 6.544832 45 H 5.410661 6.504526 6.799886 6.087516 4.905394 46 H 6.455634 7.444959 7.325062 6.171706 4.940305 47 H 6.781537 7.939878 8.095305 7.133415 5.819741 48 H 7.837391 8.942276 8.944817 7.837682 6.554638 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441413 7.202613 7.212401 33 H 3.159430 3.675138 4.079833 4.074789 3.605332 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308962 8.319971 9.601900 10.029281 9.214236 37 H 8.332936 9.145096 10.510860 11.152276 10.504644 38 H 10.048682 10.634200 12.017453 12.841767 12.370597 39 H 8.152593 8.197122 9.483145 10.611964 10.585458 40 H 5.907110 6.143086 7.482431 8.487856 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319673 3.649363 4.728939 5.435006 5.218836 47 H 4.008404 4.724708 5.634923 5.958562 5.406880 48 H 2.672290 3.194737 3.928176 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010018 4.969380 0.000000 35 H 2.826931 7.126643 4.785352 3.487392 0.000000 36 H 7.859427 8.783200 8.577359 5.236170 5.210871 37 H 9.129104 8.378790 9.263264 5.637372 6.806618 38 H 11.024135 9.108278 10.881024 7.021762 8.932118 39 H 9.440387 7.369215 9.486268 5.014741 8.081938 40 H 7.132118 6.466893 7.583401 2.759732 5.632367 41 H 3.363347 5.283847 4.234961 3.181684 4.520640 42 H 3.383818 7.982218 4.839170 6.933178 6.051495 43 H 2.132395 7.998778 4.107300 6.554534 4.561650 44 H 2.797584 5.158134 2.682905 3.643480 2.564172 45 H 4.097905 4.599053 3.786458 2.557939 3.027844 46 H 4.243008 7.410250 6.252578 2.657546 3.060027 47 H 4.430191 8.593116 6.840825 3.887163 2.515056 48 H 3.071197 7.888895 5.748347 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818527 10.104435 7.357857 5.461420 42 H 11.090581 12.234557 13.913019 11.588416 9.506426 43 H 9.720787 11.144212 13.114237 11.544330 9.240893 44 H 6.057820 7.089687 9.035808 8.288318 6.108106 45 H 4.862738 5.513383 7.320673 6.657488 4.598207 46 H 5.800482 6.886166 8.469143 6.398772 4.061223 47 H 5.352205 6.962530 8.868293 7.552943 5.162326 48 H 6.692199 8.111072 9.929696 8.105336 5.719442 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186170 6.067956 1.770419 0.000000 46 H 3.490853 6.388979 6.052360 4.763450 4.409807 47 H 4.893708 6.871959 5.985338 4.911933 4.828100 48 H 3.557462 5.133458 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714422255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000025 0.000003 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2426 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3134 761. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000427 0.000000054 2 9 0.000000328 0.000000889 0.000000508 3 9 -0.000000198 0.000000544 0.000000024 4 8 -0.000000135 -0.000000018 -0.000000033 5 7 0.000000472 -0.000000228 0.000000510 6 7 0.000000626 -0.000000402 0.000000107 7 7 0.000000795 -0.000000314 0.000000547 8 7 -0.000000144 0.000000000 -0.000000198 9 7 -0.000000664 -0.000001721 -0.000001086 10 6 0.000000630 -0.000000640 0.000000549 11 6 0.000000712 0.000000036 0.000000596 12 6 0.000000331 0.000000131 0.000000362 13 6 0.000000199 0.000000374 0.000000139 14 6 -0.000000038 0.000000523 0.000000196 15 6 -0.000000387 0.000000666 -0.000000133 16 6 -0.000000473 0.000000441 -0.000000205 17 6 -0.000000169 0.000000137 -0.000000065 18 6 -0.000000208 -0.000000277 0.000000021 19 6 0.000000063 -0.000001798 -0.000000346 20 6 -0.000000199 -0.000000506 -0.000000261 21 6 -0.000000183 -0.000000702 -0.000000445 22 6 -0.000000522 -0.000000935 -0.000000477 23 6 -0.000000511 -0.000001115 -0.000000731 24 6 -0.000000431 -0.000000899 -0.000000964 25 6 -0.000000380 -0.000000628 -0.000000484 26 6 0.000000111 0.000000514 0.000000144 27 6 -0.000000097 0.000000433 0.000000102 28 6 0.000000087 0.000000516 0.000000247 29 6 0.000000108 0.000000953 0.000000228 30 6 0.000000173 0.000001067 0.000000430 31 6 0.000000165 0.000000770 0.000000594 32 1 0.000000714 -0.000000829 0.000000328 33 1 0.000000693 0.000000244 0.000000620 34 1 -0.000000079 -0.000000045 -0.000000137 35 1 -0.000000014 0.000000733 0.000000202 36 1 -0.000000064 0.000000017 -0.000000101 37 1 -0.000000067 -0.000000642 -0.000000215 38 1 -0.000000187 -0.000001248 -0.000000441 39 1 -0.000000452 -0.000001103 -0.000000752 40 1 -0.000000389 -0.000000487 -0.000000496 41 1 -0.000000179 0.000000225 -0.000000077 42 1 0.000000099 0.000001076 0.000000370 43 1 0.000000280 0.000001278 0.000000606 44 1 0.000000484 0.000000347 0.000000476 45 1 0.000000362 0.000000037 0.000000297 46 1 -0.000000541 0.000000485 -0.000000313 47 1 -0.000000522 0.000000826 -0.000000207 48 1 -0.000000390 0.000000849 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000538 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 0.000000087 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -3.18D-12 DEPred=-8.61D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.48561000D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09787 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10727 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 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0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.448479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926587 6.672196 2 9 0 -1.993567 10.817258 2.821843 3 9 0 2.363514 9.382153 -0.058481 4 8 0 1.085030 8.419784 4.465493 5 7 0 1.126413 11.195081 5.090707 6 7 0 2.138405 10.916520 5.943528 7 7 0 2.709331 12.614132 4.570773 8 7 0 -0.491441 7.381738 6.489793 9 7 0 3.767685 4.254644 11.992285 10 6 0 3.059587 11.790686 5.592792 11 6 0 1.488271 12.206437 4.283102 12 6 0 -0.102271 10.427909 5.114147 13 6 0 -0.055349 9.191508 4.177613 14 6 0 -1.350361 8.337809 4.372583 15 6 0 -1.366112 7.115854 3.443478 16 6 0 -1.476986 7.878982 5.802325 17 6 0 -2.193314 7.229884 8.033598 18 6 0 -0.873918 7.013865 7.765442 19 6 0 2.984732 4.723074 11.280303 20 6 0 0.121509 6.431387 8.682724 21 6 0 -0.114442 6.372557 10.060449 22 6 0 0.817910 5.811095 10.914692 23 6 0 2.013821 5.303028 10.398445 24 6 0 2.264785 5.363789 9.025185 25 6 0 1.323268 5.924420 8.178969 26 6 0 0.067495 9.650290 2.727965 27 6 0 1.176726 9.297951 1.963403 28 6 0 1.279838 9.738271 0.655700 29 6 0 0.315418 10.527896 0.056542 30 6 0 -0.796431 10.886764 0.807895 31 6 0 -0.896778 10.445721 2.113914 32 1 0 4.015597 11.841440 6.094822 33 1 0 0.838748 12.610038 3.519914 34 1 0 0.919200 7.979471 5.321642 35 1 0 -2.207795 8.972063 4.139027 36 1 0 -2.743534 7.004403 8.934283 37 1 0 -1.027695 6.783408 10.475226 38 1 0 0.628430 5.771519 11.980918 39 1 0 3.192483 4.970024 8.626591 40 1 0 1.512563 5.966406 7.113647 41 1 0 1.953106 8.681972 2.395780 42 1 0 0.435075 10.851214 -0.970234 43 1 0 -1.586107 11.502922 0.395117 44 1 0 -0.929082 11.081868 4.838018 45 1 0 -0.242551 10.104488 6.144841 46 1 0 -0.482479 6.499394 3.616573 47 1 0 -2.255751 6.510077 3.627339 48 1 0 -1.374965 7.425223 2.397055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649288 4.234055 4.798648 0.000000 5 N 5.479526 3.876180 5.597434 2.845150 0.000000 6 N 5.970076 5.179571 6.199118 3.086725 1.352415 7 N 7.663395 5.329612 5.656436 4.499111 2.188530 8 N 2.551466 5.245287 7.418378 2.767777 4.372240 9 N 9.342500 12.663212 13.171333 9.010973 10.137937 10 C 7.248533 5.844663 6.182429 4.066037 2.084225 11 C 6.630749 4.023467 5.252806 3.812428 1.343877 12 C 4.117077 2.997207 5.824928 2.421364 1.448713 13 C 4.044896 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994357 5.875189 2.438540 3.848911 15 C 3.698386 3.805328 5.595529 2.958521 5.056297 16 C 1.734963 4.217060 7.166450 2.939984 4.275582 17 C 1.718592 6.330209 9.533032 4.989466 5.950125 18 C 2.540229 6.337080 8.792242 4.087021 5.351458 19 C 8.188030 11.552839 12.274403 7.982241 9.146110 20 C 3.985085 7.619668 9.494328 4.761001 6.050223 21 C 4.700173 8.699649 10.843924 6.077286 7.035254 22 C 6.072746 9.922715 11.642674 6.961952 7.937335 23 C 6.758698 10.191702 11.229820 6.765851 7.979716 24 C 6.291637 9.292758 9.933277 5.614421 7.126007 25 C 4.977402 7.977472 8.994087 4.480346 6.111954 26 C 5.272505 2.370360 3.620481 2.359772 3.015001 27 C 6.427277 3.618835 2.345969 2.653307 3.658095 28 C 7.589746 4.070819 1.345819 4.036196 4.670666 29 C 7.834292 3.614143 2.349607 4.947250 5.142534 30 C 6.921645 2.343918 3.605512 4.796240 4.704771 31 C 5.608282 1.357258 4.059555 3.682649 3.676430 32 H 8.034988 6.918916 6.829393 4.790686 3.126245 33 H 6.814276 3.423941 5.054608 4.302674 2.133599 34 H 4.124325 4.773494 5.744500 0.976916 3.230545 35 H 2.846439 2.277194 6.219655 3.354741 4.118792 36 H 2.454005 7.243082 10.611571 6.052378 6.878325 37 H 4.423927 8.705121 11.367179 6.577098 7.286707 38 H 6.769686 10.780678 12.688354 7.981441 8.782826 39 H 7.115337 9.735520 9.776735 5.801460 7.451339 40 H 4.919014 7.365005 7.989422 3.635184 5.619648 41 H 6.570231 4.507461 2.584974 2.259648 3.776476 42 H 8.865944 4.503254 2.590041 5.990110 6.109926 43 H 7.357139 2.554438 4.505876 5.762697 5.431491 44 H 4.185151 2.295237 6.140516 3.358886 2.074061 45 H 3.535618 3.823142 6.767167 2.724134 2.043197 46 H 4.195020 4.643160 5.469552 2.620238 5.177942 47 H 3.434879 4.389689 6.570517 3.938312 5.960683 48 H 4.593027 3.474048 4.882157 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426938 0.000000 9 N 9.144540 11.228535 7.628650 0.000000 10 C 1.317482 1.358406 5.731774 9.911955 0.000000 11 C 2.200812 1.319075 5.662726 11.307442 2.087384 12 C 2.438697 3.602768 3.364968 10.019708 3.476149 13 C 3.302526 4.417283 2.968438 10.002866 4.296660 14 C 4.614011 5.899773 2.476771 10.046218 5.732269 15 C 5.742556 6.936216 3.180531 10.374223 6.786783 16 C 4.724153 6.439225 1.300447 8.885832 5.993816 17 C 6.059989 8.063326 2.302774 7.749630 7.372342 18 C 5.255870 7.376217 1.381629 6.857404 6.558268 19 C 8.219259 10.361585 6.488549 1.157307 9.072185 20 C 5.629163 7.863288 2.467351 5.383865 6.848508 21 C 6.532378 8.778810 3.729632 4.825812 7.706526 22 C 7.247174 9.492318 4.874530 3.504985 8.312836 23 C 7.167503 9.375380 5.086741 2.591423 8.141108 24 C 6.351803 8.520968 4.254070 3.506080 7.329259 25 C 5.530163 7.726092 2.875806 4.827495 6.642002 26 C 4.028876 4.377167 4.428328 11.341606 4.662739 27 C 4.402951 4.488241 5.190651 11.520698 4.788669 28 C 5.485119 5.063775 6.536614 12.836577 5.635139 29 C 6.175022 5.519192 7.206667 13.918829 6.306755 30 C 5.915139 5.425257 6.682978 13.780667 6.211376 31 C 4.909167 4.872595 5.357295 12.556626 5.437310 32 H 2.098147 2.150840 6.352821 9.612544 1.081002 33 H 3.229708 2.145554 6.158304 12.254483 3.146472 34 H 3.240287 5.024785 1.926595 8.153876 4.379514 35 H 5.091816 6.134264 3.316792 10.937737 6.148445 36 H 6.934162 8.957847 3.345121 7.701203 8.231056 37 H 6.902398 9.100840 4.065617 5.629546 8.100424 38 H 8.074722 10.298629 5.830898 3.486540 9.107637 39 H 6.608382 8.666919 4.894238 3.488628 7.466125 40 H 5.124888 7.217390 2.531480 5.640640 6.215184 41 H 4.196910 4.556792 4.942404 10.723191 4.594484 42 H 7.120793 6.243626 8.279354 14.921392 7.130496 43 H 6.708257 6.092755 7.438248 14.686556 6.977184 44 H 3.264807 3.956931 4.075642 10.947792 4.120872 45 H 2.523662 4.182058 2.755777 9.192131 3.748618 46 H 5.638683 6.963345 3.005662 9.656881 6.667042 47 H 6.640035 7.924746 3.473648 10.551829 7.746009 48 H 6.091829 6.952071 4.187243 11.338777 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551769 0.000000 14 C 4.799179 2.544831 1.563289 0.000000 15 C 5.896313 3.918946 2.562303 1.535141 0.000000 16 C 5.461470 2.976652 2.526552 1.506890 2.481696 17 C 7.237843 4.808640 4.825711 3.916772 4.665455 18 C 6.683519 4.390956 4.276062 3.673053 4.351095 19 C 10.353789 8.949649 8.925089 8.920535 9.277450 20 C 7.387551 5.362556 5.286358 4.937425 5.489190 21 C 8.365440 6.396243 6.523630 6.143414 6.775210 22 C 9.237303 7.470477 7.588018 7.340632 7.892489 23 C 9.237461 7.659377 7.622369 7.539140 7.942409 24 C 8.361349 6.822352 6.597986 6.600060 6.885390 25 C 7.393831 5.630871 5.346522 5.240354 5.574688 26 C 3.312241 2.515428 1.525467 2.537260 2.998426 27 C 3.733276 3.583271 2.536151 3.621075 3.663086 28 C 4.392417 4.718430 3.805988 4.763870 4.652938 29 C 4.696476 5.075808 4.348174 5.118545 5.093222 30 C 4.363309 4.385912 3.844229 4.417127 4.635796 31 C 3.673411 3.103700 2.557323 3.122597 3.616080 32 H 3.130963 4.462806 5.222110 6.635891 7.636988 33 H 1.080384 2.861605 3.594207 4.875570 5.920584 34 H 4.389721 2.661073 1.930695 2.485966 3.081556 35 H 4.913535 2.739266 2.163947 1.091797 2.153539 36 H 8.161054 5.769757 5.885208 4.952576 5.662036 37 H 8.607074 6.548279 6.812073 6.305754 7.047732 38 H 10.069949 8.328771 8.547249 8.269718 8.869798 39 H 8.610221 7.278817 6.939939 7.076439 7.228419 40 H 6.852048 5.148854 4.634645 4.618801 4.803971 41 H 4.024911 3.829150 2.732846 3.865111 3.816753 42 H 5.526607 6.122714 5.430972 6.168523 6.056240 43 H 5.006311 5.062279 4.689683 5.088590 5.346707 44 H 2.723267 1.089737 2.184721 2.814954 4.226702 45 H 3.298485 1.089316 2.176824 2.736658 4.182307 46 H 6.074410 4.221435 2.782927 2.168995 1.091234 47 H 6.848083 4.711420 3.512071 2.171572 1.091891 48 H 5.883476 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228441 1.363590 0.000000 19 C 7.737890 6.605858 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226559 0.000000 21 C 4.717782 3.027349 2.501027 3.716682 1.399021 22 C 5.973190 4.402401 3.771831 2.452056 2.418970 23 C 6.320253 5.196659 4.265994 1.434116 2.792443 24 C 5.542010 4.933580 3.763132 2.452427 2.418817 25 C 4.160549 3.753894 2.487071 3.717791 1.398217 26 C 3.869708 6.254548 5.763086 10.292240 6.769299 27 C 4.877805 7.244401 6.563981 10.535797 7.381053 28 C 6.127379 8.531599 7.912615 11.871860 8.758443 29 C 6.575977 8.989107 8.555119 12.914875 9.551439 30 C 5.869774 8.217959 7.963217 12.726336 9.094281 31 C 4.530912 6.860414 6.611953 11.482051 7.765375 32 H 6.779019 7.973449 7.071337 8.866963 7.150512 33 H 5.740637 7.649366 7.230137 11.270896 8.083611 34 H 2.445988 4.195752 3.181167 7.097619 3.785465 35 H 2.120252 4.266508 4.331819 9.798678 5.703147 36 H 3.489727 1.079266 2.204936 6.597069 2.932593 37 H 4.820597 2.742181 2.723910 4.581780 2.158160 38 H 6.859241 5.066597 4.644428 2.672501 3.401540 39 H 6.184048 5.870725 4.631898 2.673263 3.401413 40 H 3.783506 4.021967 2.686503 4.590663 2.147846 41 H 4.900496 7.147472 6.293481 9.781200 6.924272 42 H 7.639221 10.054425 9.630719 13.933073 10.621337 43 H 6.510203 8.773480 8.659130 13.614191 9.865133 44 H 3.389479 5.162150 5.012135 9.861807 6.124743 45 H 2.567883 3.954267 3.546395 8.108511 4.479404 46 H 2.769443 4.792774 4.198930 8.597071 5.102481 47 H 2.685319 4.465103 4.391715 9.445841 5.586992 48 H 3.436883 5.698988 5.407387 10.257712 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033801 9.073314 9.029016 7.928250 6.721050 27 C 8.705584 9.613141 9.370703 8.156609 7.073573 28 C 10.085700 10.994680 10.729921 9.494972 8.434863 29 C 10.841115 11.849055 11.710626 10.531124 9.390503 30 C 10.317604 11.424354 11.447895 10.363309 9.135136 31 C 8.963824 10.093245 10.176067 9.142603 7.883886 32 H 7.917835 8.355920 8.079549 7.322044 6.826670 33 H 9.088088 10.045337 10.103830 9.211391 8.163274 34 H 5.109490 5.999527 5.842557 4.729548 3.542714 35 H 6.797264 8.065746 8.394295 7.543087 6.170711 36 H 2.929096 4.246162 5.260311 5.270972 4.275014 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267726 9.061040 8.686978 7.420006 6.437861 42 H 11.917899 12.915139 12.748399 11.548509 10.429290 43 H 11.041063 12.199903 12.307101 11.269268 10.008621 44 H 7.079197 8.231585 8.542483 7.773647 6.544792 45 H 5.410703 6.504558 6.799881 6.087474 4.905347 46 H 6.455623 7.444951 7.325066 6.171721 4.940321 47 H 6.781521 7.939867 8.095313 7.133440 5.819769 48 H 7.837386 8.942273 8.944821 7.837691 6.554647 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621134 6.441409 7.202607 7.212394 33 H 3.159450 3.675170 4.079869 4.074817 3.605348 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761889 4.036647 4.988409 5.045185 4.093222 36 H 7.308966 8.319974 9.601900 10.029280 9.214235 37 H 8.332977 9.145137 10.510900 11.152314 10.504681 38 H 10.048714 10.634235 12.017488 12.841800 12.370627 39 H 8.152559 8.197091 9.483116 10.611935 10.585427 40 H 5.907066 6.143044 7.482393 8.487819 8.324896 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971738 4.037024 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319675 3.649363 4.728938 5.435005 5.218837 47 H 4.008402 4.724703 5.634914 5.958553 5.406872 48 H 2.672287 3.194729 3.928166 4.238157 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475113 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435051 5.010019 4.969391 0.000000 35 H 2.826926 7.126645 4.785351 3.487394 0.000000 36 H 7.859428 8.783241 8.577370 5.236177 5.210872 37 H 9.129141 8.378928 9.263347 5.637411 6.806634 38 H 11.024164 9.108401 10.881092 7.021792 8.932129 39 H 9.440353 7.369106 9.486202 5.014706 8.081928 40 H 7.132076 6.466777 7.583323 2.759672 5.632354 41 H 3.363346 5.283845 4.234994 3.181687 4.520637 42 H 3.383818 7.982211 4.839198 6.933180 6.051488 43 H 2.132396 7.998769 4.107308 6.554534 4.561644 44 H 2.797583 5.158135 2.682895 3.643475 2.564171 45 H 4.097905 4.599057 3.786454 2.557933 3.027848 46 H 4.243009 7.410254 6.252596 2.657553 3.060027 47 H 4.430187 8.593120 6.840832 3.887170 2.515055 48 H 3.071195 7.888891 5.748360 3.758136 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708729 2.456375 0.000000 39 H 6.282489 4.951335 4.297472 0.000000 40 H 4.744104 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818569 10.104473 7.357827 5.461377 42 H 11.090580 12.234594 13.913052 11.588388 9.506390 43 H 9.720785 11.144246 13.114265 11.544299 9.240855 44 H 6.057833 7.089753 9.035855 8.288258 6.108033 45 H 4.862759 5.513461 7.320726 6.657421 4.598122 46 H 5.800469 6.886149 8.469131 6.398797 4.061255 47 H 5.352191 6.962499 8.868273 7.552982 5.162375 48 H 6.692190 8.111064 9.929690 8.105350 5.719458 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970756 4.510913 0.000000 45 H 4.571643 7.186172 6.067956 1.770419 0.000000 46 H 3.490853 6.388978 6.052360 4.763450 4.409808 47 H 4.893704 6.871949 5.985330 4.911931 4.828103 48 H 3.557453 5.133449 4.547523 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708071262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000040 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2449 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 0.000000517 0.000000143 2 9 0.000000277 0.000000987 0.000000521 3 9 -0.000000043 0.000000493 0.000000012 4 8 -0.000000009 0.000000027 -0.000000150 5 7 0.000000625 0.000000097 0.000000208 6 7 0.000000332 -0.000000460 0.000000700 7 7 0.000000744 -0.000000279 0.000000559 8 7 -0.000000133 -0.000000063 -0.000000055 9 7 -0.000000274 -0.000001912 -0.000000729 10 6 0.000000685 -0.000000627 0.000000112 11 6 0.000000634 -0.000000110 0.000000547 12 6 0.000000412 0.000000088 0.000000344 13 6 -0.000000134 0.000000281 0.000000157 14 6 -0.000000203 0.000000507 -0.000000093 15 6 -0.000000398 0.000000740 -0.000000138 16 6 0.000000339 0.000000160 0.000000250 17 6 -0.000000061 -0.000000027 -0.000000139 18 6 -0.000000125 0.000000066 -0.000000456 19 6 -0.000001013 -0.000001217 -0.000001342 20 6 -0.000000294 -0.000000515 -0.000000448 21 6 -0.000000165 -0.000000683 -0.000000248 22 6 0.000000173 -0.000001213 -0.000000479 23 6 -0.000000286 -0.000001213 -0.000000563 24 6 -0.000000410 -0.000001106 -0.000000262 25 6 -0.000000360 -0.000000703 -0.000000510 26 6 0.000000019 0.000000513 0.000000343 27 6 0.000000033 0.000000420 0.000000040 28 6 -0.000000230 0.000000792 0.000000069 29 6 0.000000051 0.000000886 0.000000501 30 6 0.000000282 0.000000954 0.000000501 31 6 0.000000261 0.000000890 0.000000144 32 1 0.000000696 -0.000000882 0.000000380 33 1 0.000000742 0.000000215 0.000000732 34 1 -0.000000178 -0.000000143 -0.000000145 35 1 0.000000050 0.000000734 0.000000253 36 1 -0.000000154 0.000000044 -0.000000052 37 1 -0.000000069 -0.000000502 -0.000000226 38 1 -0.000000171 -0.000001092 -0.000000552 39 1 -0.000000635 -0.000001121 -0.000000776 40 1 -0.000000460 -0.000000532 -0.000000514 41 1 -0.000000079 0.000000142 -0.000000044 42 1 0.000000099 0.000001069 0.000000429 43 1 0.000000357 0.000001212 0.000000641 44 1 0.000000517 0.000000389 0.000000562 45 1 0.000000349 -0.000000034 0.000000313 46 1 -0.000000482 0.000000464 -0.000000278 47 1 -0.000000512 0.000000854 -0.000000174 48 1 -0.000000409 0.000000893 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000098 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 4.87D-11 DEPred=-4.45D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.44116879D-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= 2.43473502D-03 Quartic linear search produced a step of -0.78683. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.491394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926576 6.672190 2 9 0 -1.993573 10.817253 2.821837 3 9 0 2.363525 9.382172 -0.058472 4 8 0 1.085030 8.419792 4.465495 5 7 0 1.126401 11.195084 5.090716 6 7 0 2.138381 10.916530 5.943553 7 7 0 2.709329 12.614122 4.570780 8 7 0 -0.491439 7.381734 6.489789 9 7 0 3.767687 4.254646 11.992283 10 6 0 3.059571 11.790688 5.592814 11 6 0 1.488271 12.206426 4.283101 12 6 0 -0.102283 10.427910 5.114149 13 6 0 -0.055353 9.191510 4.177612 14 6 0 -1.350360 8.337804 4.372579 15 6 0 -1.366104 7.115851 3.443472 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193313 7.229874 8.033593 18 6 0 -0.873915 7.013861 7.765438 19 6 0 2.984734 4.723075 11.280300 20 6 0 0.121513 6.431386 8.682721 21 6 0 -0.114415 6.372608 10.060452 22 6 0 0.817938 5.811147 10.914695 23 6 0 2.013823 5.303028 10.398443 24 6 0 2.264764 5.363737 9.025176 25 6 0 1.323248 5.924368 8.178959 26 6 0 0.067494 9.650294 2.727966 27 6 0 1.176729 9.297961 1.963407 28 6 0 1.279844 9.738284 0.655705 29 6 0 0.315423 10.527905 0.056545 30 6 0 -0.796431 10.886767 0.807893 31 6 0 -0.896781 10.445722 2.113912 32 1 0 4.015575 11.841445 6.094855 33 1 0 0.838758 12.610020 3.519901 34 1 0 0.919198 7.979472 5.321640 35 1 0 -2.207797 8.972055 4.139023 36 1 0 -2.743532 7.004390 8.934277 37 1 0 -1.027648 6.783502 10.475232 38 1 0 0.628477 5.771612 11.980926 39 1 0 3.192443 4.969933 8.626577 40 1 0 1.512524 5.966316 7.113632 41 1 0 1.953110 8.681985 2.395786 42 1 0 0.435082 10.851225 -0.970230 43 1 0 -1.586108 11.502922 0.395114 44 1 0 -0.929094 11.081868 4.838019 45 1 0 -0.242565 10.104485 6.144841 46 1 0 -0.482465 6.499399 3.616563 47 1 0 -2.255737 6.510067 3.627334 48 1 0 -1.374962 7.425223 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914173 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479521 3.876184 5.597434 2.845146 0.000000 6 N 5.970064 5.179576 6.199133 3.086731 1.352415 7 N 7.663391 5.329618 5.656418 4.499093 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372235 9 N 9.342498 12.663215 13.171329 9.010973 10.137934 10 C 7.248523 5.844669 6.182432 4.066030 2.084225 11 C 6.630748 4.023473 5.252784 3.812410 1.343877 12 C 4.117074 2.997209 5.824928 2.421363 1.448713 13 C 4.044894 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875190 2.438540 3.848910 15 C 3.698388 3.805329 5.595530 2.958521 5.056296 16 C 1.734964 4.217063 7.166450 2.939983 4.275579 17 C 1.718592 6.330212 9.533031 4.989465 5.950119 18 C 2.540229 6.337082 8.792240 4.087019 5.351450 19 C 8.188028 11.552842 12.274399 7.982241 9.146106 20 C 3.985085 7.619670 9.494325 4.761000 6.050216 21 C 4.700175 8.699635 10.843906 6.077267 7.035209 22 C 6.072747 9.922704 11.642657 6.961936 7.937296 23 C 6.758696 10.191705 11.229817 6.765851 7.979712 24 C 6.291634 9.292776 9.933289 5.614440 7.126040 25 C 4.977399 7.977492 8.994101 4.480368 6.111991 26 C 5.272505 2.370360 3.620481 2.359772 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658096 28 C 7.589747 4.070819 1.345819 4.036195 4.670667 29 C 7.834294 3.614143 2.349607 4.947249 5.142537 30 C 6.921648 2.343918 3.605512 4.796239 4.704775 31 C 5.608284 1.357258 4.059555 3.682649 3.676434 32 H 8.034974 6.918922 6.829402 4.790681 3.126245 33 H 6.814281 3.423946 5.054569 4.302651 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277197 6.219658 3.354741 4.118792 36 H 2.454006 7.243086 10.611570 6.052376 6.878318 37 H 4.423931 8.705091 11.367148 6.577065 7.286631 38 H 6.769689 10.780657 12.688328 7.981416 8.782766 39 H 7.115333 9.735549 9.776761 5.801493 7.451399 40 H 4.919008 7.365040 7.989453 3.635234 5.619723 41 H 6.570230 4.507461 2.584973 2.259647 3.776475 42 H 8.865946 4.503254 2.590041 5.990109 6.109929 43 H 7.357143 2.554438 4.505876 5.762696 5.431496 44 H 4.185151 2.295240 6.140516 3.358887 2.074062 45 H 3.535612 3.823143 6.767166 2.724134 2.043196 46 H 4.195026 4.643157 5.469546 2.620235 5.177937 47 H 3.434880 4.389694 6.570521 3.938310 5.960682 48 H 4.593026 3.474046 4.882165 3.364401 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426927 0.000000 9 N 9.144533 11.228520 7.628648 0.000000 10 C 1.317482 1.358406 5.731763 9.911940 0.000000 11 C 2.200812 1.319075 5.662718 11.307433 2.087384 12 C 2.438696 3.602768 3.364968 10.019710 3.476148 13 C 3.302530 4.417275 2.968438 10.002867 4.296658 14 C 4.614012 5.899767 2.476771 10.046218 5.732266 15 C 5.742559 6.936207 3.180532 10.374222 6.786779 16 C 4.724146 6.439218 1.300447 8.885831 5.993807 17 C 6.059973 8.063318 2.302774 7.749628 7.372327 18 C 5.255856 7.376204 1.381629 6.857402 6.558253 19 C 8.219250 10.361570 6.488548 1.157307 9.072169 20 C 5.629149 7.863273 2.467351 5.383864 6.848491 21 C 6.532318 8.778754 3.729627 4.825811 7.706462 22 C 7.247121 9.492264 4.874526 3.504984 8.312776 23 C 7.167493 9.375365 5.086740 2.591423 8.141092 24 C 6.351841 8.520995 4.254075 3.506079 7.329292 25 C 5.530204 7.726123 2.875812 4.827495 6.642038 26 C 4.028886 4.377160 4.428327 11.341606 4.662742 27 C 4.402965 4.488227 5.190650 11.520697 4.788672 28 C 5.485133 5.063762 6.536613 12.836575 5.635143 29 C 6.175036 5.519186 7.206666 13.918827 6.306762 30 C 5.915150 5.425258 6.682979 13.780667 6.211384 31 C 4.909176 4.872595 5.357296 12.556628 5.437316 32 H 2.098146 2.150840 6.352808 9.612524 1.081002 33 H 3.229708 2.145554 6.158298 12.254475 3.146472 34 H 3.240292 5.024772 1.926592 8.153877 4.379509 35 H 5.091815 6.134264 3.316792 10.937736 6.148444 36 H 6.934144 8.957840 3.345121 7.701199 8.231040 37 H 6.902302 9.100751 4.065607 5.629547 8.100325 38 H 8.074644 10.298551 5.830891 3.486540 9.107550 39 H 6.608455 8.666978 4.894245 3.488627 7.466195 40 H 5.124978 7.217462 2.531492 5.640640 6.215267 41 H 4.196923 4.556772 4.942401 10.723189 4.594484 42 H 7.120807 6.243621 8.279354 14.921390 7.130504 43 H 6.708267 6.092761 7.438249 14.686557 6.977194 44 H 3.264805 3.956936 4.075644 10.947795 4.120873 45 H 2.523656 4.182059 2.755776 9.192134 3.748615 46 H 5.638684 6.963326 3.005665 9.656883 6.667033 47 H 6.640035 7.924737 3.473644 10.551821 7.746004 48 H 6.091838 6.952066 4.187245 11.338779 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799174 2.544831 1.563288 0.000000 15 C 5.896303 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976651 2.526551 1.506891 2.481696 17 C 7.237840 4.808637 4.825710 3.916772 4.665457 18 C 6.683511 4.390954 4.276060 3.673053 4.351096 19 C 10.353780 8.949650 8.925090 8.920535 9.277449 20 C 7.387542 5.362555 5.286357 4.937425 5.489191 21 C 8.365394 6.396212 6.523611 6.143408 6.775216 22 C 9.237261 7.470451 7.588003 7.340627 7.892494 23 C 9.237452 7.659378 7.622369 7.539140 7.942408 24 C 8.361376 6.822381 6.598004 6.600065 6.885385 25 C 7.393861 5.630904 5.346544 5.240361 5.574682 26 C 3.312229 2.515428 1.525467 2.537261 2.998425 27 C 3.733257 3.583271 2.536151 3.621076 3.663086 28 C 4.392399 4.718430 3.805988 4.763871 4.652939 29 C 4.696465 5.075809 4.348174 5.118546 5.093223 30 C 4.363305 4.385912 3.844229 4.417129 4.635796 31 C 3.673409 3.103702 2.557324 3.122599 3.616080 32 H 3.130963 4.462804 5.222110 6.635887 7.636985 33 H 1.080384 2.861606 3.594193 4.875564 5.920570 34 H 4.389709 2.661075 1.930695 2.485964 3.081552 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161053 5.769754 5.885207 4.952577 5.662038 37 H 8.606999 6.548222 6.812039 6.305742 7.047741 38 H 10.069886 8.328731 8.547224 8.269710 8.869806 39 H 8.610274 7.278865 6.939970 7.076448 7.228409 40 H 6.852114 5.148917 4.634687 4.618813 4.803957 41 H 4.024888 3.829150 2.732846 3.865112 3.816753 42 H 5.526596 6.122714 5.430973 6.168525 6.056241 43 H 5.006313 5.062280 4.689683 5.088592 5.346707 44 H 2.723274 1.089737 2.184723 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736656 4.182305 46 H 6.074392 4.221433 2.782924 2.168994 1.091234 47 H 6.848076 4.711420 3.512070 2.171571 1.091891 48 H 5.883468 4.244817 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605855 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320252 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763085 10.292240 6.769298 27 C 4.877804 7.244400 6.563979 10.535795 7.381051 28 C 6.127380 8.531598 7.912614 11.871858 8.758441 29 C 6.575978 8.989108 8.555119 12.914874 9.551438 30 C 5.869776 8.217961 7.963217 12.726336 9.094281 31 C 4.530914 6.860415 6.611954 11.482052 7.765376 32 H 6.779009 7.973430 7.071317 8.866943 7.150490 33 H 5.740635 7.649369 7.230133 11.270888 8.083605 34 H 2.445985 4.195749 3.181164 7.097619 3.785464 35 H 2.120252 4.266507 4.331818 9.798677 5.703146 36 H 3.489727 1.079266 2.204936 6.597064 2.932592 37 H 4.820588 2.742193 2.723909 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781197 6.924269 42 H 7.639222 10.054426 9.630718 13.933071 10.621336 43 H 6.510206 8.773482 8.659131 13.614192 9.865134 44 H 3.389481 5.162150 5.012135 9.861810 6.124744 45 H 2.567880 3.954262 3.546392 8.108513 4.479402 46 H 2.769446 4.792781 4.198936 8.597073 5.102486 47 H 2.685317 4.465102 4.391713 9.445834 5.586988 48 H 3.436883 5.698989 5.407389 10.257714 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073299 9.029016 7.928267 6.721069 27 C 8.705566 9.613125 9.370701 8.156624 7.073590 28 C 10.085683 10.994664 10.729919 9.494986 8.434879 29 C 10.841098 11.849040 11.710625 10.531139 9.390520 30 C 10.317588 11.424340 11.447895 10.363325 9.135154 31 C 8.963808 10.093232 10.176068 9.142620 7.883905 32 H 7.917762 8.355851 8.079528 7.322077 6.826706 33 H 9.088050 10.045302 10.103823 9.211414 8.163301 34 H 5.109472 5.999513 5.842558 4.729566 3.542736 35 H 6.797257 8.065739 8.394294 7.543093 6.170717 36 H 2.929108 4.246169 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061023 8.686976 7.420020 6.437877 42 H 11.917882 12.915124 12.748398 11.548524 10.429306 43 H 11.041049 12.199890 12.307102 11.269284 10.008638 44 H 7.079169 8.231562 8.542486 7.773675 6.544824 45 H 5.410669 6.504531 6.799883 6.087505 4.905383 46 H 6.455636 7.444962 7.325069 6.171716 4.940314 47 H 6.781531 7.939874 8.095307 7.133421 5.819747 48 H 7.837391 8.942278 8.944823 7.837690 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621140 6.441418 7.202618 7.212404 33 H 3.159428 3.675137 4.079834 4.074791 3.605333 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308966 8.319973 9.601900 10.029282 9.214237 37 H 8.332944 9.145105 10.510869 11.152283 10.504650 38 H 10.048689 10.634210 12.017463 12.841775 12.370604 39 H 8.152589 8.197119 9.483144 10.611962 10.585455 40 H 5.907104 6.143080 7.482426 8.487851 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.984998 4.916948 4.971739 4.037026 45 H 3.460847 4.488794 5.708104 6.128457 5.422338 46 H 3.319669 3.649357 4.728931 5.434999 5.218831 47 H 4.008403 4.724705 5.634918 5.958558 5.406878 48 H 2.672289 3.194734 3.928172 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010015 4.969377 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859430 8.783220 8.577375 5.236175 5.210872 37 H 9.129110 8.378818 9.263283 5.637381 6.806619 38 H 11.024141 9.108301 10.881038 7.021771 8.932118 39 H 9.440382 7.369182 9.486248 5.014736 8.081938 40 H 7.132112 6.466863 7.583381 2.759723 5.632367 41 H 3.363346 5.283849 4.234959 3.181685 4.520638 42 H 3.383818 7.982224 4.839173 6.933179 6.051492 43 H 2.132396 7.998781 4.107303 6.554534 4.561648 44 H 2.797585 5.158135 2.682907 3.643478 2.564174 45 H 4.097906 4.599052 3.786459 2.557935 3.027845 46 H 4.243004 7.410247 6.252573 2.657548 3.060027 47 H 4.430191 8.593114 6.840824 3.887163 2.515057 48 H 3.071195 7.888896 5.748346 3.758137 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818537 10.104447 7.357855 5.461414 42 H 11.090582 12.234564 13.913028 11.588415 9.506421 43 H 9.720788 11.144217 13.114242 11.544327 9.240888 44 H 6.057833 7.089699 9.035816 8.288304 6.108092 45 H 4.862755 5.513399 7.320683 6.657471 4.598188 46 H 5.800476 6.886165 8.469146 6.398785 4.061237 47 H 5.352191 6.962519 8.868287 7.552953 5.162337 48 H 6.692191 8.111070 9.929697 8.105347 5.719452 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970757 4.510915 0.000000 45 H 4.571642 7.186172 6.067956 1.770419 0.000000 46 H 3.490846 6.388972 6.052356 4.763450 4.409806 47 H 4.893704 6.871955 5.985336 4.911935 4.828100 48 H 3.557460 5.133452 4.547522 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711139060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000037 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000424 0.000000061 2 9 0.000000321 0.000000900 0.000000513 3 9 -0.000000191 0.000000554 0.000000056 4 8 -0.000000101 -0.000000023 -0.000000082 5 7 0.000000571 -0.000000160 0.000000295 6 7 0.000000557 -0.000000434 0.000000238 7 7 0.000000670 -0.000000336 0.000000468 8 7 -0.000000204 -0.000000109 -0.000000096 9 7 -0.000000470 -0.000001814 -0.000000919 10 6 0.000000666 -0.000000661 0.000000529 11 6 0.000000685 0.000000090 0.000000669 12 6 0.000000381 0.000000116 0.000000414 13 6 0.000000129 0.000000348 0.000000176 14 6 -0.000000117 0.000000530 0.000000080 15 6 -0.000000398 0.000000658 -0.000000153 16 6 -0.000000097 0.000000292 0.000000071 17 6 -0.000000113 0.000000216 -0.000000001 18 6 -0.000000100 -0.000000164 -0.000000430 19 6 -0.000000539 -0.000001465 -0.000000882 20 6 -0.000000241 -0.000000480 -0.000000291 21 6 -0.000000226 -0.000000812 -0.000000369 22 6 -0.000000106 -0.000001020 -0.000000522 23 6 -0.000000349 -0.000001196 -0.000000632 24 6 -0.000000487 -0.000001032 -0.000000573 25 6 -0.000000286 -0.000000572 -0.000000475 26 6 0.000000050 0.000000557 0.000000237 27 6 -0.000000021 0.000000400 0.000000040 28 6 0.000000032 0.000000583 0.000000136 29 6 0.000000054 0.000000957 0.000000354 30 6 0.000000244 0.000001006 0.000000442 31 6 0.000000151 0.000000850 0.000000432 32 1 0.000000721 -0.000000833 0.000000348 33 1 0.000000723 0.000000206 0.000000658 34 1 -0.000000096 -0.000000069 -0.000000088 35 1 -0.000000010 0.000000755 0.000000207 36 1 -0.000000101 0.000000033 -0.000000069 37 1 -0.000000070 -0.000000566 -0.000000214 38 1 -0.000000177 -0.000001168 -0.000000488 39 1 -0.000000549 -0.000001118 -0.000000765 40 1 -0.000000447 -0.000000542 -0.000000514 41 1 -0.000000134 0.000000192 -0.000000053 42 1 0.000000105 0.000001076 0.000000401 43 1 0.000000318 0.000001257 0.000000627 44 1 0.000000476 0.000000349 0.000000434 45 1 0.000000332 0.000000042 0.000000329 46 1 -0.000000539 0.000000481 -0.000000290 47 1 -0.000000532 0.000000834 -0.000000211 48 1 -0.000000389 0.000000868 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.05D-11 DEPred=-3.49D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.55680817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 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D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.904507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926586 6.672194 2 9 0 -1.993572 10.817252 2.821837 3 9 0 2.363528 9.382170 -0.058470 4 8 0 1.085028 8.419788 4.465495 5 7 0 1.126401 11.195082 5.090714 6 7 0 2.138384 10.916526 5.943547 7 7 0 2.709324 12.614127 4.570783 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767690 4.254646 11.992278 10 6 0 3.059570 11.790688 5.592812 11 6 0 1.488266 12.206430 4.283104 12 6 0 -0.102283 10.427907 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350362 8.337803 4.372578 15 6 0 -1.366106 7.115849 3.443473 16 6 0 -1.476987 7.878975 5.802320 17 6 0 -2.193312 7.229885 8.033597 18 6 0 -0.873916 7.013864 7.765438 19 6 0 2.984736 4.723075 11.280297 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114418 6.372601 10.060451 22 6 0 0.817936 5.811140 10.914693 23 6 0 2.013824 5.303028 10.398440 24 6 0 2.264766 5.363744 9.025174 25 6 0 1.323249 5.924376 8.178958 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176730 9.297958 1.963408 28 6 0 1.279846 9.738282 0.655706 29 6 0 0.315426 10.527904 0.056546 30 6 0 -0.796428 10.886766 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015576 11.841446 6.094850 33 1 0 0.838751 12.610026 3.519908 34 1 0 0.919197 7.979469 5.321641 35 1 0 -2.207798 8.972054 4.139021 36 1 0 -2.743529 7.004407 8.934284 37 1 0 -1.027653 6.783489 10.475232 38 1 0 0.628473 5.771599 11.980924 39 1 0 3.192447 4.969944 8.626575 40 1 0 1.512527 5.966328 7.113632 41 1 0 1.953111 8.681981 2.395787 42 1 0 0.435087 10.851225 -0.970229 43 1 0 -1.586104 11.502922 0.395115 44 1 0 -0.929094 11.081865 4.838017 45 1 0 -0.242565 10.104485 6.144841 46 1 0 -0.482470 6.499393 3.616568 47 1 0 -2.255742 6.510068 3.627331 48 1 0 -1.374959 7.425219 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479514 3.876182 5.597431 2.845148 0.000000 6 N 5.970060 5.179574 6.199125 3.086729 1.352415 7 N 7.663384 5.329616 5.656422 4.499100 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372238 9 N 9.342498 12.663212 13.171322 9.010968 10.137931 10 C 7.248518 5.844667 6.182429 4.066033 2.084225 11 C 6.630741 4.023471 5.252790 3.812417 1.343877 12 C 4.117067 2.997208 5.824927 2.421364 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438541 3.848911 15 C 3.698393 3.805329 5.595532 2.958521 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275579 17 C 1.718592 6.330209 9.533031 4.989462 5.950112 18 C 2.540229 6.337080 8.792239 4.087017 5.351449 19 C 8.188028 11.552839 12.274392 7.982236 9.146104 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700175 8.699636 10.843906 6.077267 7.035214 22 C 6.072747 9.922704 11.642655 6.961935 7.937299 23 C 6.758697 10.191702 11.229811 6.765847 7.979710 24 C 6.291635 9.292770 9.933282 5.614433 7.126033 25 C 4.977400 7.977486 8.994095 4.480361 6.111983 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142534 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676431 32 H 8.034970 6.918920 6.829397 4.790684 3.126245 33 H 6.814272 3.423944 5.054581 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219658 3.354741 4.118793 36 H 2.454006 7.243082 10.611570 6.052374 6.878310 37 H 4.423930 8.705096 11.367151 6.577068 7.286640 38 H 6.769689 10.780659 12.688327 7.981416 8.782772 39 H 7.115334 9.735542 9.776751 5.801484 7.451388 40 H 4.919009 7.365031 7.989444 3.635223 5.619711 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357141 2.554438 4.505876 5.762696 5.431492 44 H 4.185144 2.295238 6.140513 3.358886 2.074062 45 H 3.535605 3.823142 6.767166 2.724135 2.043197 46 H 4.195028 4.643159 5.469553 2.620237 5.177940 47 H 3.434889 4.389691 6.570522 3.938311 5.960682 48 H 4.593032 3.474048 4.882163 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144530 11.228519 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911939 0.000000 11 C 2.200812 1.319075 5.662722 11.307431 2.087384 12 C 2.438696 3.602768 3.364970 10.019706 3.476148 13 C 3.302529 4.417278 2.968437 10.002863 4.296659 14 C 4.614012 5.899770 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180529 10.374219 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059969 8.063311 2.302774 7.749629 7.372322 18 C 5.255856 7.376204 1.381629 6.857402 6.558253 19 C 8.219249 10.361570 6.488547 1.157307 9.072169 20 C 5.629150 7.863274 2.467351 5.383864 6.848492 21 C 6.532325 8.778760 3.729628 4.825811 7.706470 22 C 7.247127 9.492269 4.874527 3.504984 8.312782 23 C 7.167492 9.375365 5.086740 2.591423 8.141093 24 C 6.351833 8.520991 4.254073 3.506079 7.329287 25 C 5.530196 7.726118 2.875810 4.827494 6.642032 26 C 4.028882 4.377163 4.428327 11.341601 4.662741 27 C 4.402959 4.488231 5.190649 11.520690 4.788670 28 C 5.485126 5.063765 6.536612 12.836568 5.635140 29 C 6.175029 5.519185 7.206666 13.918821 6.306757 30 C 5.915145 5.425256 6.682979 13.780662 6.211379 31 C 4.909172 4.872595 5.357296 12.556623 5.437313 32 H 2.098146 2.150840 6.352814 9.612525 1.081002 33 H 3.229708 2.145554 6.158301 12.254473 3.146472 34 H 3.240291 5.024778 1.926592 8.153872 4.379512 35 H 5.091815 6.134265 3.316792 10.937735 6.148445 36 H 6.934138 8.957830 3.345121 7.701201 8.231033 37 H 6.902315 9.100761 4.065609 5.629547 8.100338 38 H 8.074653 10.298559 5.830892 3.486540 9.107560 39 H 6.608443 8.666971 4.894242 3.488627 7.466185 40 H 5.124964 7.217453 2.531488 5.640639 6.215256 41 H 4.196918 4.556779 4.942401 10.723182 4.594484 42 H 7.120799 6.243620 8.279353 14.921383 7.130498 43 H 6.708262 6.092757 7.438249 14.686552 6.977188 44 H 3.264806 3.956934 4.075645 10.947792 4.120872 45 H 2.523658 4.182059 2.755779 9.192132 3.748616 46 H 5.638685 6.963335 3.005660 9.656877 6.667038 47 H 6.640036 7.924741 3.473645 10.551824 7.746006 48 H 6.091834 6.952067 4.187242 11.338773 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237832 4.808631 4.825707 3.916772 4.665460 18 C 6.683510 4.390951 4.276058 3.673053 4.351096 19 C 10.353778 8.949647 8.925086 8.920533 9.277446 20 C 7.387541 5.362553 5.286355 4.937424 5.489190 21 C 8.365399 6.396215 6.523612 6.143409 6.775215 22 C 9.237264 7.470453 7.588002 7.340627 7.892492 23 C 9.237451 7.659376 7.622366 7.539139 7.942406 24 C 8.361371 6.822375 6.597998 6.600062 6.885382 25 C 7.393856 5.630897 5.346537 5.240358 5.574680 26 C 3.312234 2.515428 1.525467 2.537261 2.998426 27 C 3.733263 3.583270 2.536151 3.621076 3.663087 28 C 4.392404 4.718429 3.805988 4.763872 4.652941 29 C 4.696467 5.075807 4.348174 5.118547 5.093225 30 C 4.363304 4.385911 3.844229 4.417129 4.635798 31 C 3.673409 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389715 2.661076 1.930696 2.485964 3.081552 35 H 4.913536 2.739266 2.163948 1.091797 2.153539 36 H 8.161042 5.769747 5.885204 4.952577 5.662042 37 H 8.607008 6.548230 6.812043 6.305744 7.047740 38 H 10.069891 8.328734 8.547225 8.269710 8.869804 39 H 8.610267 7.278856 6.939962 7.076444 7.228406 40 H 6.852105 5.148906 4.634678 4.618809 4.803955 41 H 4.024896 3.829150 2.732846 3.865112 3.816754 42 H 5.526597 6.122712 5.430972 6.168525 6.056244 43 H 5.006310 5.062278 4.689683 5.088592 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736657 4.182306 46 H 6.074400 4.221435 2.782926 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292236 6.769296 27 C 4.877804 7.244398 6.563977 10.535789 7.381049 28 C 6.127380 8.531598 7.912613 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914868 9.551436 30 C 5.869775 8.217959 7.963216 12.726331 9.094279 31 C 4.530913 6.860413 6.611952 11.482048 7.765374 32 H 6.779011 7.973426 7.071319 8.866944 7.150493 33 H 5.740635 7.649360 7.230131 11.270887 8.083604 34 H 2.445986 4.195747 3.181163 7.097615 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184050 5.870720 4.631897 2.673262 3.401413 40 H 3.783509 4.021959 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293477 9.781191 6.924266 42 H 7.639222 10.054425 9.630717 13.933065 10.621334 43 H 6.510205 8.773481 8.659130 13.614187 9.865132 44 H 3.389480 5.162144 5.012133 9.861808 6.124743 45 H 2.567881 3.954255 3.546390 8.108511 4.479401 46 H 2.769444 4.792780 4.198932 8.597067 5.102481 47 H 2.685320 4.465111 4.391717 9.445837 5.586992 48 H 3.436883 5.698993 5.407388 10.257709 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073298 9.029012 7.928261 6.721062 27 C 8.705566 9.613123 9.370697 8.156617 7.073584 28 C 10.085683 10.994663 10.729914 9.494979 8.434873 29 C 10.841098 11.849039 11.710621 10.531132 9.390514 30 C 10.317589 11.424340 11.447891 10.363319 9.135148 31 C 8.963809 10.093231 10.176064 9.142614 7.883899 32 H 7.917772 8.355859 8.079530 7.322073 6.826701 33 H 9.088053 10.045304 10.103822 9.211410 8.163296 34 H 5.109472 5.999512 5.842554 4.729559 3.542729 35 H 6.797259 8.065741 8.394294 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275006 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061021 8.686971 7.420013 6.437870 42 H 11.917882 12.915123 12.748393 11.548517 10.429300 43 H 11.041050 12.199890 12.307099 11.269278 10.008633 44 H 7.079173 8.231565 8.542484 7.773670 6.544818 45 H 5.410673 6.504534 6.799881 6.087500 4.905376 46 H 6.455630 7.444956 7.325063 6.171711 4.940310 47 H 6.781533 7.939876 8.095310 7.133425 5.819752 48 H 7.837389 8.942275 8.944818 7.837684 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441413 7.202612 7.212399 33 H 3.159436 3.675148 4.079845 4.074798 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308963 8.319971 9.601899 10.029280 9.214235 37 H 8.332948 9.145108 10.510872 11.152287 10.504654 38 H 10.048690 10.634210 12.017463 12.841776 12.370605 39 H 8.152580 8.197110 9.483134 10.611953 10.585446 40 H 5.907094 6.143071 7.482417 8.487842 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649363 4.728938 5.435006 5.218837 47 H 4.008403 4.724705 5.634918 5.958558 5.406877 48 H 2.672288 3.194732 3.928171 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010018 4.969383 0.000000 35 H 2.826929 7.126644 4.785353 3.487393 0.000000 36 H 7.859427 8.783213 8.577364 5.236172 5.210872 37 H 9.129114 8.378832 9.263289 5.637383 6.806623 38 H 11.024142 9.108313 10.881043 7.021770 8.932121 39 H 9.440374 7.369172 9.486242 5.014728 8.081934 40 H 7.132103 6.466852 7.583373 2.759711 5.632363 41 H 3.363347 5.283848 4.234971 3.181685 4.520638 42 H 3.383818 7.982216 4.839179 6.933179 6.051492 43 H 2.132396 7.998775 4.107302 6.554534 4.561648 44 H 2.797583 5.158135 2.682901 3.643478 2.564173 45 H 4.097905 4.599054 3.786457 2.557937 3.027846 46 H 4.243009 7.410251 6.252583 2.657549 3.060027 47 H 4.430190 8.593118 6.840827 3.887166 2.515055 48 H 3.071197 7.888894 5.748351 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818540 10.104446 7.357845 5.461404 42 H 11.090581 12.234568 13.913028 11.588405 9.506413 43 H 9.720786 11.144221 13.114244 11.544318 9.240879 44 H 6.057825 7.089707 9.035821 8.288296 6.108081 45 H 4.862746 5.513407 7.320688 6.657463 4.598178 46 H 5.800477 6.886160 8.469139 6.398780 4.061234 47 H 5.352201 6.962521 8.868288 7.552958 5.162343 48 H 6.692196 8.111070 9.929694 8.105340 5.719447 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490852 6.388979 6.052361 4.763450 4.409808 47 H 4.893705 6.871955 5.985335 4.911933 4.828102 48 H 3.557456 5.133454 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713791466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000008 -0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3122 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 6.63D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000415 0.000000104 2 9 0.000000348 0.000000922 0.000000510 3 9 -0.000000145 0.000000514 0.000000035 4 8 -0.000000041 -0.000000022 -0.000000089 5 7 0.000000513 0.000000061 0.000000288 6 7 0.000000510 -0.000000464 0.000000553 7 7 0.000000698 -0.000000380 0.000000471 8 7 -0.000000178 0.000000076 -0.000000098 9 7 -0.000000428 -0.000001853 -0.000000841 10 6 0.000000676 -0.000000557 0.000000329 11 6 0.000000738 -0.000000062 0.000000521 12 6 0.000000296 0.000000156 0.000000373 13 6 0.000000040 0.000000226 0.000000195 14 6 -0.000000102 0.000000534 -0.000000008 15 6 -0.000000428 0.000000689 -0.000000148 16 6 0.000000080 0.000000287 0.000000112 17 6 -0.000000153 0.000000016 -0.000000070 18 6 -0.000000188 -0.000000061 -0.000000337 19 6 -0.000000648 -0.000001398 -0.000001032 20 6 -0.000000251 -0.000000508 -0.000000302 21 6 -0.000000165 -0.000000647 -0.000000255 22 6 -0.000000107 -0.000001071 -0.000000509 23 6 -0.000000296 -0.000001229 -0.000000552 24 6 -0.000000429 -0.000001034 -0.000000522 25 6 -0.000000321 -0.000000722 -0.000000554 26 6 0.000000062 0.000000533 0.000000230 27 6 0.000000037 0.000000412 0.000000044 28 6 -0.000000057 0.000000688 0.000000097 29 6 0.000000089 0.000000896 0.000000376 30 6 0.000000242 0.000001009 0.000000456 31 6 0.000000088 0.000000887 0.000000340 32 1 0.000000703 -0.000000864 0.000000366 33 1 0.000000767 0.000000186 0.000000703 34 1 -0.000000163 -0.000000079 -0.000000129 35 1 0.000000031 0.000000763 0.000000234 36 1 -0.000000121 0.000000004 -0.000000097 37 1 -0.000000044 -0.000000547 -0.000000227 38 1 -0.000000180 -0.000001118 -0.000000506 39 1 -0.000000578 -0.000001148 -0.000000792 40 1 -0.000000447 -0.000000556 -0.000000506 41 1 -0.000000141 0.000000191 -0.000000054 42 1 0.000000096 0.000001067 0.000000400 43 1 0.000000316 0.000001237 0.000000626 44 1 0.000000482 0.000000358 0.000000524 45 1 0.000000357 -0.000000006 0.000000309 46 1 -0.000000485 0.000000473 -0.000000294 47 1 -0.000000509 0.000000848 -0.000000177 48 1 -0.000000403 0.000000878 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000053 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 9.09D-12 DEPred=-3.90D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.57962394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 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-0.00188 D11 -3.13486 -0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00001 0.00001 -3.11522 D13 0.03497 0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56404 D15 2.57671 -0.00000 0.00000 -0.00002 -0.00002 2.57669 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54649 -0.00000 0.00000 -0.00002 -0.00002 1.54647 D18 -0.59596 -0.00000 0.00000 -0.00002 -0.00002 -0.59599 D19 -2.63599 -0.00000 0.00000 -0.00002 -0.00002 -2.63602 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01287 -0.00000 0.00000 0.00000 0.00000 0.01287 D29 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0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.162577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926569 6.672189 2 9 0 -1.993580 10.817245 2.821829 3 9 0 2.363539 9.382187 -0.058461 4 8 0 1.085028 8.419799 4.465499 5 7 0 1.126388 11.195087 5.090722 6 7 0 2.138359 10.916541 5.943574 7 7 0 2.709326 12.614115 4.570787 8 7 0 -0.491437 7.381732 6.489787 9 7 0 3.767690 4.254639 11.992276 10 6 0 3.059554 11.790693 5.592835 11 6 0 1.488270 12.206419 4.283099 12 6 0 -0.102295 10.427913 5.114148 13 6 0 -0.055357 9.191512 4.177613 14 6 0 -1.350361 8.337802 4.372577 15 6 0 -1.366100 7.115850 3.443468 16 6 0 -1.476984 7.878971 5.802318 17 6 0 -2.193310 7.229871 8.033592 18 6 0 -0.873912 7.013861 7.765436 19 6 0 2.984737 4.723070 11.280294 20 6 0 0.121517 6.431386 8.682718 21 6 0 -0.114391 6.372647 10.060454 22 6 0 0.817962 5.811185 10.914697 23 6 0 2.013827 5.303025 10.398437 24 6 0 2.264748 5.363694 9.025165 25 6 0 1.323232 5.924329 8.178949 26 6 0 0.067494 9.650296 2.727966 27 6 0 1.176734 9.297969 1.963413 28 6 0 1.279853 9.738292 0.655711 29 6 0 0.315430 10.527908 0.056547 30 6 0 -0.796429 10.886765 0.807890 31 6 0 -0.896782 10.445719 2.113908 32 1 0 4.015553 11.841454 6.094886 33 1 0 0.838767 12.610005 3.519887 34 1 0 0.919195 7.979477 5.321643 35 1 0 -2.207800 8.972050 4.139021 36 1 0 -2.743527 7.004385 8.934277 37 1 0 -1.027607 6.783575 10.475238 38 1 0 0.628518 5.771683 11.980932 39 1 0 3.192409 4.969857 8.626562 40 1 0 1.512492 5.966246 7.113618 41 1 0 1.953117 8.681996 2.395795 42 1 0 0.435092 10.851229 -0.970228 43 1 0 -1.586107 11.502915 0.395107 44 1 0 -0.929105 11.081869 4.838011 45 1 0 -0.242583 10.104490 6.144840 46 1 0 -0.482459 6.499401 3.616559 47 1 0 -2.255731 6.510061 3.627330 48 1 0 -1.374960 7.425223 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914176 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798645 0.000000 5 N 5.479516 3.876189 5.597431 2.845143 0.000000 6 N 5.970050 5.179582 6.199143 3.086735 1.352416 7 N 7.663387 5.329627 5.656401 4.499080 2.188530 8 N 2.551467 5.245293 7.418373 2.767772 4.372232 9 N 9.342496 12.663220 13.171319 9.010971 10.137936 10 C 7.248512 5.844676 6.182434 4.066026 2.084225 11 C 6.630748 4.023481 5.252764 3.812397 1.343877 12 C 4.117071 2.997210 5.824926 2.421364 1.448713 13 C 4.044893 2.870169 4.881776 1.406733 2.498920 14 C 2.846838 2.994360 5.875193 2.438541 3.848909 15 C 3.698391 3.805325 5.595534 2.958523 5.056295 16 C 1.734964 4.217066 7.166450 2.939981 4.275576 17 C 1.718592 6.330215 9.533030 4.989461 5.950111 18 C 2.540229 6.337085 8.792237 4.087015 5.351444 19 C 8.188026 11.552846 12.274389 7.982238 9.146107 20 C 3.985085 7.619674 9.494320 4.760995 6.050211 21 C 4.700177 8.699627 10.843888 6.077249 7.035176 22 C 6.072748 9.922697 11.642639 6.961921 7.937267 23 C 6.758695 10.191709 11.229808 6.765848 7.979711 24 C 6.291632 9.292791 9.933293 5.614452 7.126069 25 C 4.977396 7.977507 8.994107 4.480382 6.112020 26 C 5.272507 2.370360 3.620481 2.359771 3.015004 27 C 6.427278 3.618836 2.345969 2.653305 3.658094 28 C 7.589750 4.070819 1.345819 4.036195 4.670666 29 C 7.834298 3.614143 2.349607 4.947248 5.142538 30 C 6.921652 2.343918 3.605512 4.796239 4.704778 31 C 5.608288 1.357258 4.059555 3.682649 3.676437 32 H 8.034960 6.918930 6.829409 4.790679 3.126245 33 H 6.814286 3.423954 5.054534 4.302634 2.133598 34 H 4.124318 4.773496 5.744497 0.976917 3.230542 35 H 2.846438 2.277198 6.219663 3.354741 4.118791 36 H 2.454007 7.243090 10.611570 6.052372 6.878310 37 H 4.423934 8.705072 11.367123 6.577037 7.286574 38 H 6.769691 10.780644 12.688303 7.981394 8.782721 39 H 7.115329 9.735572 9.776774 5.801517 7.451450 40 H 4.919003 7.365066 7.989472 3.635269 5.619784 41 H 6.570230 4.507461 2.584973 2.259646 3.776471 42 H 8.865950 4.503254 2.590041 5.990109 6.109930 43 H 7.357148 2.554438 4.505876 5.762696 5.431500 44 H 4.185155 2.295240 6.140511 3.358887 2.074063 45 H 3.535605 3.823142 6.767166 2.724137 2.043196 46 H 4.195029 4.643153 5.469546 2.620237 5.177936 47 H 3.434884 4.389691 6.570526 3.938311 5.960681 48 H 4.593028 3.474039 4.882172 3.364405 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439487 6.426918 0.000000 9 N 9.144531 11.228511 7.628647 0.000000 10 C 1.317482 1.358406 5.731753 9.911932 0.000000 11 C 2.200813 1.319075 5.662712 11.307429 2.087384 12 C 2.438695 3.602768 3.364971 10.019717 3.476147 13 C 3.302534 4.417269 2.968437 10.002868 4.296657 14 C 4.614011 5.899763 2.476772 10.046217 5.732263 15 C 5.742562 6.936200 3.180532 10.374220 6.786778 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059956 8.063308 2.302774 7.749626 7.372311 18 C 5.255842 7.376193 1.381629 6.857401 6.558237 19 C 8.219247 10.361560 6.488546 1.157307 9.072159 20 C 5.629137 7.863261 2.467351 5.383863 6.848475 21 C 6.532271 8.778710 3.729623 4.825810 7.706411 22 C 7.247080 9.492223 4.874523 3.504983 8.312728 23 C 7.167488 9.375354 5.086740 2.591422 8.141081 24 C 6.351873 8.521017 4.254078 3.506078 7.329319 25 C 5.530237 7.726146 2.875816 4.827494 6.642065 26 C 4.028895 4.377156 4.428326 11.341604 4.662746 27 C 4.402974 4.488214 5.190647 11.520691 4.788673 28 C 5.485143 5.063751 6.536611 12.836568 5.635147 29 C 6.175046 5.519182 7.206666 13.918823 6.306769 30 C 5.915160 5.425261 6.682980 13.780666 6.211392 31 C 4.909185 4.872598 5.357297 12.556628 5.437323 32 H 2.098146 2.150840 6.352796 9.612512 1.081002 33 H 3.229708 2.145553 6.158294 12.254473 3.146471 34 H 3.240293 5.024761 1.926588 8.153875 4.379503 35 H 5.091812 6.134263 3.316792 10.937735 6.148442 36 H 6.934125 8.957831 3.345121 7.701195 8.231023 37 H 6.902227 9.100682 4.065599 5.629547 8.100245 38 H 8.074582 10.298490 5.830886 3.486538 9.107481 39 H 6.608518 8.667027 4.894249 3.488626 7.466254 40 H 5.125050 7.217518 2.531501 5.640639 6.215333 41 H 4.196932 4.556753 4.942398 10.723181 4.594482 42 H 7.120817 6.243617 8.279353 14.921384 7.130511 43 H 6.708276 6.092768 7.438250 14.686557 6.977203 44 H 3.264803 3.956939 4.075651 10.947806 4.120873 45 H 2.523652 4.182060 2.755781 9.192146 3.748613 46 H 5.638689 6.963316 3.005666 9.656881 6.667030 47 H 6.640036 7.924732 3.473644 10.551817 7.746001 48 H 6.091844 6.952060 4.187245 11.338777 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388742 1.551769 0.000000 14 C 4.799170 2.544830 1.563288 0.000000 15 C 5.896296 3.918946 2.562302 1.535141 0.000000 16 C 5.461462 2.976652 2.526551 1.506891 2.481697 17 C 7.237835 4.808635 4.825708 3.916773 4.665460 18 C 6.683505 4.390953 4.276058 3.673053 4.351098 19 C 10.353775 8.949657 8.925090 8.920534 9.277447 20 C 7.387535 5.362557 5.286356 4.937425 5.489192 21 C 8.365360 6.396192 6.523597 6.143404 6.775222 22 C 9.237230 7.470436 7.587990 7.340624 7.892499 23 C 9.237447 7.659384 7.622369 7.539140 7.942407 24 C 8.361399 6.822409 6.598018 6.600069 6.885379 25 C 7.393886 5.630933 5.346559 5.240365 5.574676 26 C 3.312221 2.515428 1.525467 2.537262 2.998425 27 C 3.733240 3.583270 2.536151 3.621078 3.663088 28 C 4.392383 4.718428 3.805988 4.763874 4.652942 29 C 4.696456 5.075807 4.348174 5.118549 5.093223 30 C 4.363303 4.385912 3.844229 4.417131 4.635795 31 C 3.673408 3.103702 2.557324 3.122600 3.616078 32 H 3.130963 4.462804 5.222110 6.635885 7.636985 33 H 1.080384 2.861607 3.594183 4.875560 5.920560 34 H 4.389699 2.661077 1.930696 2.485963 3.081553 35 H 4.913536 2.739262 2.163947 1.091797 2.153540 36 H 8.161050 5.769752 5.885206 4.952577 5.662041 37 H 8.606943 6.548182 6.812013 6.305733 7.047749 38 H 10.069838 8.328703 8.547205 8.269704 8.869812 39 H 8.610319 7.278908 6.939993 7.076455 7.228399 40 H 6.852167 5.148970 4.634719 4.618822 4.803945 41 H 4.024867 3.829149 2.732846 3.865114 3.816757 42 H 5.526587 6.122713 5.430973 6.168527 6.056242 43 H 5.006316 5.062280 4.689683 5.088593 5.346705 44 H 2.723278 1.089737 2.184723 2.814959 4.226704 45 H 3.298490 1.089316 2.176825 2.736655 4.182305 46 H 6.074381 4.221434 2.782923 2.168994 1.091234 47 H 6.848071 4.711419 3.512070 2.171571 1.091891 48 H 5.883461 4.244816 2.833998 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605853 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027360 2.501027 3.716680 1.399021 22 C 5.973184 4.402408 3.771831 2.452054 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792441 24 C 5.542014 4.933570 3.763131 2.452425 2.418817 25 C 4.160554 3.753883 2.487070 3.717790 1.398217 26 C 3.869709 6.254547 5.763084 10.292238 6.769296 27 C 4.877804 7.244398 6.563976 10.535789 7.381047 28 C 6.127381 8.531598 7.912611 11.871851 8.758437 29 C 6.575980 8.989109 8.555117 12.914869 9.551436 30 C 5.869778 8.217963 7.963217 12.726334 9.094281 31 C 4.530916 6.860417 6.611954 11.482053 7.765376 32 H 6.779000 7.973409 7.071298 8.866929 7.150470 33 H 5.740635 7.649370 7.230131 11.270885 8.083601 34 H 2.445982 4.195744 3.181159 7.097617 3.785460 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597060 2.932590 37 H 4.820582 2.742203 2.723909 4.581780 2.158159 38 H 6.859233 5.066608 4.644428 2.672499 3.401540 39 H 6.184055 5.870712 4.631896 2.673261 3.401412 40 H 3.783516 4.021948 2.686501 4.590662 2.147846 41 H 4.900494 7.147467 6.293474 9.781189 6.924262 42 H 7.639224 10.054427 9.630717 13.933065 10.621333 43 H 6.510208 8.773486 8.659133 13.614191 9.865135 44 H 3.389487 5.162155 5.012141 9.861820 6.124751 45 H 2.567879 3.954258 3.546392 8.108524 4.479407 46 H 2.769447 4.792785 4.198939 8.597071 5.102488 47 H 2.685318 4.465106 4.391715 9.445830 5.586989 48 H 3.436884 5.698992 5.407390 10.257712 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073286 9.029015 7.928278 6.721081 27 C 8.705550 9.613109 9.370696 8.156632 7.073599 28 C 10.085667 10.994649 10.729913 9.494993 8.434887 29 C 10.841084 11.849027 11.710621 10.531147 9.390529 30 C 10.317576 11.424329 11.447894 10.363335 9.135165 31 C 8.963796 10.093222 10.176069 9.142632 7.883918 32 H 7.917703 8.355794 8.079512 7.322105 6.826733 33 H 9.088023 10.045277 10.103820 9.211435 8.163323 34 H 5.109456 5.999499 5.842556 4.729578 3.542751 35 H 6.797251 8.065735 8.394294 7.543097 6.170722 36 H 2.929117 4.246174 5.260305 5.270953 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061005 8.686968 7.420027 6.437885 42 H 11.917868 12.915110 12.748393 11.548531 10.429314 43 H 11.041039 12.199881 12.307103 11.269296 10.008650 44 H 7.079155 8.231553 8.542496 7.773705 6.544854 45 H 5.410649 6.504518 6.799893 6.087539 4.905418 46 H 6.455643 7.444968 7.325069 6.171709 4.940307 47 H 6.781542 7.939883 8.095305 7.133408 5.819734 48 H 7.837395 8.942281 8.944823 7.837686 6.554641 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632450 5.621146 6.441426 7.202629 7.212415 33 H 3.159411 3.675108 4.079803 4.074768 3.605323 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761893 4.036653 4.988417 5.045194 4.093230 36 H 7.308966 8.319972 9.601901 10.029284 9.214241 37 H 8.332920 9.145079 10.510844 11.152260 10.504629 38 H 10.048670 10.634187 12.017440 12.841755 12.370586 39 H 8.152609 8.197137 9.483159 10.611979 10.585474 40 H 5.907130 6.143104 7.482448 8.487872 8.324952 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971735 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319666 3.649356 4.728930 5.434996 5.218827 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194739 3.928177 4.238162 3.852582 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110152 4.160921 0.000000 34 H 4.435052 5.010010 4.969364 0.000000 35 H 2.826933 7.126641 4.785354 3.487391 0.000000 36 H 7.859433 8.783197 8.577379 5.236169 5.210872 37 H 9.129088 8.378728 9.263237 5.637354 6.806609 38 H 11.024124 9.108220 10.880999 7.021750 8.932111 39 H 9.440403 7.369247 9.486286 5.014759 8.081945 40 H 7.132137 6.466931 7.583426 2.759760 5.632376 41 H 3.363347 5.283852 4.234927 3.181684 4.520641 42 H 3.383818 7.982235 4.839150 6.933178 6.051498 43 H 2.132395 7.998793 4.107300 6.554534 4.561653 44 H 2.797583 5.158134 2.682914 3.643481 2.564173 45 H 4.097905 4.599050 3.786463 2.557941 3.027838 46 H 4.243000 7.410246 6.252557 2.657550 3.060027 47 H 4.430190 8.593112 6.840817 3.887163 2.515058 48 H 3.071192 7.888900 5.748332 3.758139 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.708752 2.456378 0.000000 39 H 6.282463 4.951335 4.297472 0.000000 40 H 4.744073 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818510 10.104422 7.357872 5.461438 42 H 11.090584 12.234541 13.913007 11.588430 9.506441 43 H 9.720793 11.144197 13.114226 11.544346 9.240910 44 H 6.057838 7.089666 9.035795 8.288347 6.108141 45 H 4.862750 5.513355 7.320656 6.657520 4.598248 46 H 5.800480 6.886176 8.469155 6.398772 4.061220 47 H 5.352195 6.962539 8.868301 7.552932 5.162310 48 H 6.692194 8.111075 9.929702 8.105340 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970752 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490847 6.388969 6.052351 4.763450 4.409809 47 H 4.893708 6.871958 5.985336 4.911936 4.828099 48 H 3.557468 5.133454 4.547518 4.419067 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713763853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000037 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2931 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000000482 -0.000000021 2 9 0.000000268 0.000000878 0.000000532 3 9 -0.000000191 0.000000567 0.000000014 4 8 -0.000000190 0.000000083 -0.000000025 5 7 0.000000394 -0.000000550 0.000000745 6 7 0.000000563 -0.000000257 -0.000000298 7 7 0.000001050 -0.000000275 0.000000640 8 7 -0.000000227 -0.000000122 -0.000000051 9 7 -0.000000637 -0.000001716 -0.000001095 10 6 0.000000629 -0.000000614 0.000000711 11 6 0.000000641 -0.000000035 0.000000673 12 6 0.000000446 0.000000181 0.000000369 13 6 0.000000237 0.000000467 0.000000055 14 6 -0.000000005 0.000000536 0.000000225 15 6 -0.000000366 0.000000644 -0.000000122 16 6 -0.000000669 0.000000473 -0.000000338 17 6 -0.000000036 0.000000160 -0.000000024 18 6 -0.000000060 -0.000000348 0.000000013 19 6 0.000000050 -0.000001799 -0.000000305 20 6 -0.000000251 -0.000000491 -0.000000347 21 6 -0.000000153 -0.000000674 -0.000000534 22 6 -0.000000503 -0.000000913 -0.000000462 23 6 -0.000000491 -0.000001116 -0.000000765 24 6 -0.000000508 -0.000000891 -0.000001012 25 6 -0.000000444 -0.000000653 -0.000000415 26 6 0.000000080 0.000000536 0.000000076 27 6 -0.000000231 0.000000459 0.000000157 28 6 0.000000094 0.000000457 0.000000310 29 6 0.000000098 0.000000991 0.000000214 30 6 0.000000154 0.000001060 0.000000465 31 6 0.000000388 0.000000654 0.000000625 32 1 0.000000715 -0.000000806 0.000000305 33 1 0.000000607 0.000000289 0.000000499 34 1 -0.000000025 -0.000000115 -0.000000061 35 1 -0.000000043 0.000000705 0.000000199 36 1 -0.000000069 0.000000039 -0.000000066 37 1 -0.000000087 -0.000000609 -0.000000186 38 1 -0.000000178 -0.000001224 -0.000000428 39 1 -0.000000455 -0.000001116 -0.000000748 40 1 -0.000000389 -0.000000495 -0.000000490 41 1 -0.000000189 0.000000231 -0.000000090 42 1 0.000000107 0.000001087 0.000000358 43 1 0.000000274 0.000001295 0.000000593 44 1 0.000000480 0.000000331 0.000000451 45 1 0.000000366 0.000000069 0.000000263 46 1 -0.000000585 0.000000495 -0.000000321 47 1 -0.000000529 0.000000814 -0.000000223 48 1 -0.000000384 0.000000834 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000086 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -3.64D-12 DEPred=-3.16D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.88798801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Quartic linear search produced a step of -0.47869. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 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A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.983088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926583 6.672193 2 9 0 -1.993578 10.817246 2.821831 3 9 0 2.363533 9.382179 -0.058466 4 8 0 1.085029 8.419795 4.465498 5 7 0 1.126393 11.195085 5.090719 6 7 0 2.138367 10.916535 5.943566 7 7 0 2.709326 12.614121 4.570791 8 7 0 -0.491440 7.381731 6.489786 9 7 0 3.767691 4.254640 11.992274 10 6 0 3.059559 11.790691 5.592832 11 6 0 1.488271 12.206424 4.283103 12 6 0 -0.102291 10.427911 5.114146 13 6 0 -0.055355 9.191511 4.177612 14 6 0 -1.350361 8.337802 4.372577 15 6 0 -1.366101 7.115847 3.443471 16 6 0 -1.476986 7.878974 5.802319 17 6 0 -2.193310 7.229884 8.033596 18 6 0 -0.873914 7.013864 7.765437 19 6 0 2.984738 4.723070 11.280292 20 6 0 0.121514 6.431387 8.682719 21 6 0 -0.114403 6.372627 10.060452 22 6 0 0.817951 5.811165 10.914694 23 6 0 2.013826 5.303025 10.398436 24 6 0 2.264755 5.363715 9.025167 25 6 0 1.323239 5.924349 8.178952 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176732 9.297964 1.963410 28 6 0 1.279849 9.738287 0.655708 29 6 0 0.315427 10.527905 0.056545 30 6 0 -0.796430 10.886764 0.807891 31 6 0 -0.896782 10.445718 2.113909 32 1 0 4.015559 11.841451 6.094880 33 1 0 0.838764 12.610014 3.519895 34 1 0 0.919196 7.979475 5.321643 35 1 0 -2.207799 8.972050 4.139019 36 1 0 -2.743527 7.004403 8.934283 37 1 0 -1.027626 6.783538 10.475235 38 1 0 0.628500 5.771645 11.980927 39 1 0 3.192425 4.969894 8.626565 40 1 0 1.512506 5.966282 7.113623 41 1 0 1.953114 8.681990 2.395791 42 1 0 0.435088 10.851226 -0.970229 43 1 0 -1.586108 11.502916 0.395109 44 1 0 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6.330210 9.533030 4.989461 5.950107 18 C 2.540229 6.337081 8.792238 4.087016 5.351444 19 C 8.188027 11.552842 12.274389 7.982236 9.146104 20 C 3.985085 7.619670 9.494321 4.760995 6.050211 21 C 4.700176 8.699630 10.843896 6.077256 7.035191 22 C 6.072748 9.922700 11.642646 6.961926 7.937280 23 C 6.758696 10.191705 11.229809 6.765846 7.979709 24 C 6.291633 9.292780 9.933287 5.614442 7.126052 25 C 4.977398 7.977496 8.994101 4.480372 6.112003 26 C 5.272504 2.370360 3.620481 2.359772 3.015005 27 C 6.427276 3.618835 2.345969 2.653307 3.658096 28 C 7.589748 4.070819 1.345819 4.036196 4.670667 29 C 7.834295 3.614143 2.349607 4.947249 5.142538 30 C 6.921648 2.343918 3.605512 4.796239 4.704777 31 C 5.608283 1.357258 4.059555 3.682649 3.676436 32 H 8.034957 6.918929 6.829413 4.790681 3.126245 33 H 6.814278 3.423956 5.054553 4.302643 2.133598 34 H 4.124319 4.773495 5.744498 0.976917 3.230542 35 H 2.846438 2.277196 6.219660 3.354741 4.118793 36 H 2.454007 7.243083 10.611570 6.052372 6.878304 37 H 4.423933 8.705082 11.367136 6.577050 7.286602 38 H 6.769690 10.780650 12.688313 7.981403 8.782742 39 H 7.115331 9.735557 9.776762 5.801501 7.451422 40 H 4.919005 7.365049 7.989459 3.635248 5.619750 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990110 6.109930 43 H 7.357143 2.554438 4.505876 5.762696 5.431498 44 H 4.185148 2.295237 6.140509 3.358886 2.074062 45 H 3.535599 3.823139 6.767167 2.724137 2.043196 46 H 4.195030 4.643157 5.469552 2.620238 5.177938 47 H 3.434891 4.389691 6.570523 3.938312 5.960682 48 H 4.593033 3.474045 4.882166 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426923 0.000000 9 N 9.144529 11.228511 7.628647 0.000000 10 C 1.317482 1.358406 5.731758 9.911931 0.000000 11 C 2.200812 1.319075 5.662717 11.307428 2.087384 12 C 2.438696 3.602768 3.364972 10.019714 3.476148 13 C 3.302532 4.417274 2.968438 10.002865 4.296659 14 C 4.614011 5.899767 2.476771 10.046216 5.732266 15 C 5.742559 6.936207 3.180528 10.374215 6.786780 16 C 4.724140 6.439215 1.300447 8.885830 5.993802 17 C 6.059954 8.063304 2.302774 7.749628 7.372308 18 C 5.255844 7.376195 1.381629 6.857402 6.558240 19 C 8.219245 10.361560 6.488546 1.157307 9.072159 20 C 5.629139 7.863264 2.467350 5.383863 6.848478 21 C 6.532291 8.778728 3.729625 4.825811 7.706431 22 C 7.247097 9.492239 4.874525 3.504984 8.312747 23 C 7.167487 9.375355 5.086740 2.591423 8.141081 24 C 6.351853 8.521002 4.254075 3.506078 7.329301 25 C 5.530217 7.726131 2.875813 4.827494 6.642047 26 C 4.028891 4.377163 4.428327 11.341602 4.662748 27 C 4.402971 4.488226 5.190648 11.520690 4.788677 28 C 5.485140 5.063763 6.536611 12.836567 5.635151 29 C 6.175042 5.519191 7.206666 13.918821 6.306771 30 C 5.915156 5.425266 6.682979 13.780663 6.211392 31 C 4.909182 4.872602 5.357296 12.556625 5.437324 32 H 2.098146 2.150840 6.352802 9.612512 1.081002 33 H 3.229708 2.145554 6.158298 12.254471 3.146472 34 H 3.240291 5.024767 1.926591 8.153872 4.379505 35 H 5.091814 6.134267 3.316792 10.937735 6.148445 36 H 6.934122 8.957823 3.345121 7.701199 8.231018 37 H 6.902261 9.100713 4.065604 5.629547 8.100280 38 H 8.074610 10.298516 5.830889 3.486539 9.107510 39 H 6.608483 8.666999 4.894245 3.488627 7.466221 40 H 5.125011 7.217487 2.531494 5.640640 6.215297 41 H 4.196929 4.556768 4.942400 10.723180 4.594487 42 H 7.120814 6.243626 8.279353 14.921383 7.130513 43 H 6.708273 6.092770 7.438249 14.686554 6.977202 44 H 3.264804 3.956937 4.075652 10.947804 4.120873 45 H 2.523655 4.182059 2.755783 9.192144 3.748614 46 H 5.638686 6.963327 3.005659 9.656872 6.667034 47 H 6.640035 7.924738 3.473643 10.551818 7.746004 48 H 6.091839 6.952066 4.187241 11.338770 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976651 2.526551 1.506891 2.481697 17 C 7.237830 4.808631 4.825707 3.916773 4.665461 18 C 6.683505 4.390953 4.276058 3.673052 4.351096 19 C 10.353775 8.949654 8.925088 8.920532 9.277442 20 C 7.387536 5.362556 5.286355 4.937424 5.489189 21 C 8.365375 6.396204 6.523603 6.143406 6.775217 22 C 9.237243 7.470445 7.587995 7.340625 7.892493 23 C 9.237447 7.659382 7.622367 7.539138 7.942403 24 C 8.361385 6.822395 6.598008 6.600064 6.885376 25 C 7.393871 5.630918 5.346549 5.240361 5.574674 26 C 3.312229 2.515427 1.525467 2.537261 2.998426 27 C 3.733252 3.583270 2.536151 3.621077 3.663088 28 C 4.392395 4.718428 3.805988 4.763872 4.652942 29 C 4.696464 5.075807 4.348174 5.118548 5.093225 30 C 4.363308 4.385910 3.844229 4.417130 4.635798 31 C 3.673413 3.103700 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222111 6.635887 7.636987 33 H 1.080384 2.861606 3.594190 4.875565 5.920569 34 H 4.389704 2.661077 1.930696 2.485964 3.081552 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161041 5.769747 5.885204 4.952577 5.662043 37 H 8.606970 6.548204 6.812026 6.305738 7.047744 38 H 10.069860 8.328718 8.547214 8.269707 8.869806 39 H 8.610294 7.278886 6.939978 7.076448 7.228397 40 H 6.852138 5.148942 4.634700 4.618814 4.803944 41 H 4.024880 3.829150 2.732846 3.865113 3.816756 42 H 5.526595 6.122712 5.430972 6.168526 6.056244 43 H 5.006318 5.062278 4.689683 5.088592 5.346708 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182305 46 H 6.074391 4.221435 2.782926 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292237 6.769295 27 C 4.877804 7.244398 6.563976 10.535788 7.381047 28 C 6.127380 8.531598 7.912612 11.871850 8.758437 29 C 6.575978 8.989107 8.555117 12.914868 9.551436 30 C 5.869776 8.217960 7.963216 12.726332 9.094279 31 C 4.530914 6.860413 6.611952 11.482050 7.765374 32 H 6.779002 7.973408 7.071302 8.866929 7.150475 33 H 5.740635 7.649364 7.230130 11.270884 8.083602 34 H 2.445984 4.195745 3.181160 7.097615 3.785460 35 H 2.120253 4.266508 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781189 6.924264 42 H 7.639222 10.054426 9.630717 13.933064 10.621333 43 H 6.510206 8.773482 8.659130 13.614189 9.865133 44 H 3.389485 5.162150 5.012140 9.861818 6.124750 45 H 2.567879 3.954253 3.546392 8.108523 4.479407 46 H 2.769445 4.792782 4.198933 8.597063 5.102480 47 H 2.685320 4.465111 4.391716 9.445830 5.586989 48 H 3.436883 5.698993 5.407388 10.257706 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029013 7.928269 6.721072 27 C 8.705557 9.613115 9.370695 8.156624 7.073592 28 C 10.085674 10.994654 10.729913 9.494986 8.434880 29 C 10.841090 11.849032 11.710620 10.531140 9.390521 30 C 10.317581 11.424334 11.447892 10.363327 9.135157 31 C 8.963801 10.093226 10.176066 9.142623 7.883908 32 H 7.917726 8.355815 8.079514 7.322087 6.826715 33 H 9.088036 10.045289 10.103820 9.211422 8.163310 34 H 5.109462 5.999503 5.842553 4.729568 3.542740 35 H 6.797256 8.065738 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260307 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686968 7.420019 6.437878 42 H 11.917874 12.915115 12.748392 11.548524 10.429307 43 H 11.041043 12.199885 12.307100 11.269287 10.008641 44 H 7.079167 8.231562 8.542494 7.773692 6.544841 45 H 5.410662 6.504528 6.799891 6.087525 4.905403 46 H 6.455633 7.444957 7.325060 6.171703 4.940302 47 H 6.781537 7.939878 8.095305 7.133413 5.819739 48 H 7.837390 8.942275 8.944816 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621149 6.441429 7.202630 7.212415 33 H 3.159423 3.675125 4.079821 4.074783 3.605332 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308963 8.319971 9.601899 10.029281 9.214237 37 H 8.332933 9.145092 10.510856 11.152272 10.504640 38 H 10.048679 10.634197 12.017450 12.841764 12.370594 39 H 8.152595 8.197124 9.483147 10.611966 10.585460 40 H 5.907113 6.143089 7.482433 8.487858 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037019 45 H 3.460847 4.488795 5.708104 6.128456 5.422335 46 H 3.319672 3.649362 4.728937 5.435004 5.218835 47 H 4.008403 4.724706 5.634920 5.958559 5.406877 48 H 2.672288 3.194734 3.928173 4.238162 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010012 4.969371 0.000000 35 H 2.826930 7.126644 4.785357 3.487393 0.000000 36 H 7.859428 8.783193 8.577370 5.236170 5.210873 37 H 9.129100 8.378766 9.263260 5.637367 6.806617 38 H 11.024132 9.108253 10.881018 7.021758 8.932117 39 H 9.440389 7.369211 9.486264 5.014744 8.081939 40 H 7.132121 6.466894 7.583401 2.759738 5.632369 41 H 3.363347 5.283856 4.234945 3.181685 4.520639 42 H 3.383818 7.982236 4.839164 6.933179 6.051494 43 H 2.132396 7.998792 4.107305 6.554534 4.561649 44 H 2.797580 5.158134 2.682908 3.643480 2.564175 45 H 4.097903 4.599052 3.786460 2.557941 3.027841 46 H 4.243007 7.410249 6.252571 2.657549 3.060027 47 H 4.430190 8.593115 6.840824 3.887165 2.515056 48 H 3.071195 7.888898 5.748343 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818523 10.104432 7.357859 5.461423 42 H 11.090582 12.234553 13.913016 11.588418 9.506428 43 H 9.720788 11.144208 13.114234 11.544332 9.240895 44 H 6.057832 7.089688 9.035811 8.288327 6.108116 45 H 4.862744 5.513380 7.320673 6.657499 4.598220 46 H 5.800478 6.886165 8.469143 6.398769 4.061219 47 H 5.352201 6.962531 8.868294 7.552940 5.162321 48 H 6.692197 8.111072 9.929695 8.105334 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510909 0.000000 45 H 4.571645 7.186170 6.067953 1.770419 0.000000 46 H 3.490851 6.388977 6.052359 4.763452 4.409808 47 H 4.893706 6.871956 5.985335 4.911936 4.828100 48 H 3.557460 5.133454 4.547524 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714273793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000022 -0.000002 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3281 3002. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 0.000000471 0.000000105 2 9 0.000000272 0.000000936 0.000000523 3 9 -0.000000135 0.000000525 0.000000034 4 8 -0.000000086 0.000000023 -0.000000128 5 7 0.000000550 -0.000000139 0.000000381 6 7 0.000000474 -0.000000447 0.000000396 7 7 0.000000833 -0.000000390 0.000000508 8 7 -0.000000173 -0.000000048 -0.000000024 9 7 -0.000000525 -0.000001784 -0.000000961 10 6 0.000000637 -0.000000538 0.000000353 11 6 0.000000633 0.000000029 0.000000587 12 6 0.000000392 0.000000172 0.000000370 13 6 0.000000058 0.000000273 0.000000193 14 6 -0.000000079 0.000000527 0.000000003 15 6 -0.000000409 0.000000693 -0.000000136 16 6 -0.000000013 0.000000262 0.000000071 17 6 -0.000000060 0.000000055 -0.000000062 18 6 -0.000000140 -0.000000082 -0.000000350 19 6 -0.000000291 -0.000001616 -0.000000669 20 6 -0.000000266 -0.000000494 -0.000000369 21 6 -0.000000161 -0.000000672 -0.000000361 22 6 -0.000000248 -0.000000996 -0.000000444 23 6 -0.000000456 -0.000001130 -0.000000697 24 6 -0.000000446 -0.000001016 -0.000000731 25 6 -0.000000391 -0.000000677 -0.000000496 26 6 0.000000065 0.000000508 0.000000244 27 6 -0.000000017 0.000000414 0.000000060 28 6 -0.000000070 0.000000667 0.000000111 29 6 0.000000085 0.000000916 0.000000385 30 6 0.000000240 0.000001004 0.000000461 31 6 0.000000210 0.000000833 0.000000321 32 1 0.000000694 -0.000000862 0.000000352 33 1 0.000000722 0.000000221 0.000000657 34 1 -0.000000156 -0.000000088 -0.000000125 35 1 0.000000013 0.000000753 0.000000223 36 1 -0.000000123 0.000000035 -0.000000078 37 1 -0.000000052 -0.000000541 -0.000000210 38 1 -0.000000157 -0.000001137 -0.000000476 39 1 -0.000000545 -0.000001160 -0.000000766 40 1 -0.000000439 -0.000000553 -0.000000491 41 1 -0.000000127 0.000000182 -0.000000049 42 1 0.000000104 0.000001071 0.000000406 43 1 0.000000317 0.000001242 0.000000628 44 1 0.000000502 0.000000362 0.000000523 45 1 0.000000351 0.000000001 0.000000302 46 1 -0.000000511 0.000000480 -0.000000292 47 1 -0.000000515 0.000000843 -0.000000189 48 1 -0.000000398 0.000000872 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000048 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.32D-11 DEPred=-1.98D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.79434767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.836541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926587 6.672194 2 9 0 -1.993584 10.817236 2.821823 3 9 0 2.363549 9.382196 -0.058454 4 8 0 1.085029 8.419802 4.465502 5 7 0 1.126380 11.195089 5.090724 6 7 0 2.138347 10.916547 5.943581 7 7 0 2.709316 12.614121 4.570795 8 7 0 -0.491439 7.381726 6.489783 9 7 0 3.767692 4.254628 11.992265 10 6 0 3.059542 11.790701 5.592846 11 6 0 1.488263 12.206421 4.283102 12 6 0 -0.102302 10.427912 5.114146 13 6 0 -0.055358 9.191511 4.177612 14 6 0 -1.350361 8.337796 4.372574 15 6 0 -1.366092 7.115842 3.443469 16 6 0 -1.476985 7.878969 5.802317 17 6 0 -2.193306 7.229889 8.033598 18 6 0 -0.873911 7.013865 7.765436 19 6 0 2.984738 4.723061 11.280286 20 6 0 0.121517 6.431386 8.682716 21 6 0 -0.114379 6.372668 10.060455 22 6 0 0.817975 5.811203 10.914696 23 6 0 2.013827 5.303019 10.398431 24 6 0 2.264736 5.363667 9.025156 25 6 0 1.323220 5.924305 8.178942 26 6 0 0.067494 9.650295 2.727966 27 6 0 1.176738 9.297972 1.963416 28 6 0 1.279859 9.738297 0.655715 29 6 0 0.315435 10.527910 0.056548 30 6 0 -0.796427 10.886762 0.807888 31 6 0 -0.896783 10.445715 2.113906 32 1 0 4.015538 11.841465 6.094901 33 1 0 0.838762 12.610004 3.519886 34 1 0 0.919194 7.979477 5.321644 35 1 0 -2.207801 8.972041 4.139015 36 1 0 -2.743520 7.004412 8.934287 37 1 0 -1.027585 6.783614 10.475242 38 1 0 0.628540 5.771716 11.980933 39 1 0 3.192388 4.969811 8.626548 40 1 0 1.512470 5.966207 7.113609 41 1 0 1.953122 8.682003 2.395800 42 1 0 0.435100 10.851233 -0.970226 43 1 0 -1.586107 11.502910 0.395103 44 1 0 -0.929113 11.081867 4.838006 45 1 0 -0.242593 10.104491 6.144838 46 1 0 -0.482450 6.499395 3.616566 47 1 0 -2.255722 6.510053 3.627327 48 1 0 -1.374946 7.425212 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649280 4.234056 4.798645 0.000000 5 N 5.479497 3.876192 5.597428 2.845142 0.000000 6 N 5.970030 5.179584 6.199143 3.086735 1.352416 7 N 7.663368 5.329632 5.656398 4.499079 2.188530 8 N 2.551467 5.245294 7.418373 2.767773 4.372236 9 N 9.342497 12.663220 13.171310 9.010967 10.137939 10 C 7.248492 5.844680 6.182434 4.066026 2.084225 11 C 6.630731 4.023485 5.252760 3.812395 1.343877 12 C 4.117055 2.997210 5.824924 2.421364 1.448713 13 C 4.044886 2.870169 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875194 2.438541 3.848910 15 C 3.698402 3.805327 5.595539 2.958522 5.056295 16 C 1.734964 4.217064 7.166452 2.939981 4.275573 17 C 1.718592 6.330209 9.533030 4.989457 5.950095 18 C 2.540229 6.337083 8.792236 4.087013 5.351438 19 C 8.188026 11.552847 12.274382 7.982235 9.146109 20 C 3.985085 7.619673 9.494317 4.760993 6.050209 21 C 4.700178 8.699621 10.843880 6.077240 7.035159 22 C 6.072749 9.922693 11.642629 6.961911 7.937254 23 C 6.758695 10.191709 11.229802 6.765845 7.979713 24 C 6.291631 9.292795 9.933293 5.614456 7.126085 25 C 4.977395 7.977512 8.994109 4.480388 6.112038 26 C 5.272502 2.370360 3.620481 2.359771 3.015005 27 C 6.427276 3.618836 2.345969 2.653305 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670664 29 C 7.834296 3.614143 2.349607 4.947248 5.142537 30 C 6.921649 2.343918 3.605512 4.796238 4.704778 31 C 5.608282 1.357258 4.059555 3.682649 3.676438 32 H 8.034939 6.918933 6.829411 4.790679 3.126245 33 H 6.814271 3.423959 5.054526 4.302631 2.133598 34 H 4.124315 4.773496 5.744496 0.976917 3.230544 35 H 2.846437 2.277197 6.219664 3.354741 4.118793 36 H 2.454007 7.243083 10.611570 6.052368 6.878290 37 H 4.423936 8.705061 11.367110 6.577023 7.286544 38 H 6.769693 10.780636 12.688289 7.981382 8.782699 39 H 7.115328 9.735581 9.776778 5.801526 7.451478 40 H 4.919001 7.365075 7.989481 3.635286 5.619816 41 H 6.570229 4.507461 2.584973 2.259646 3.776469 42 H 8.865950 4.503254 2.590041 5.990108 6.109928 43 H 7.357144 2.554438 4.505876 5.762696 5.431500 44 H 4.185138 2.295240 6.140507 3.358886 2.074063 45 H 3.535584 3.823141 6.767165 2.724138 2.043196 46 H 4.195038 4.643156 5.469555 2.620237 5.177936 47 H 3.434903 4.389691 6.570530 3.938311 5.960681 48 H 4.593040 3.474043 4.882174 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426920 0.000000 9 N 9.144534 11.228512 7.628646 0.000000 10 C 1.317482 1.358406 5.731755 9.911934 0.000000 11 C 2.200813 1.319075 5.662716 11.307432 2.087384 12 C 2.438695 3.602768 3.364975 10.019721 3.476147 13 C 3.302535 4.417270 2.968438 10.002866 4.296658 14 C 4.614011 5.899764 2.476770 10.046214 5.732264 15 C 5.742561 6.936201 3.180525 10.374208 6.786778 16 C 4.724136 6.439209 1.300447 8.885828 5.993796 17 C 6.059936 8.063290 2.302774 7.749627 7.372291 18 C 5.255833 7.376186 1.381629 6.857401 6.558229 19 C 8.219250 10.361561 6.488545 1.157307 9.072161 20 C 5.629133 7.863257 2.467350 5.383863 6.848470 21 C 6.532248 8.778688 3.729621 4.825811 7.706386 22 C 7.247062 9.492204 4.874521 3.504984 8.312707 23 C 7.167489 9.375354 5.086739 2.591423 8.141080 24 C 6.351894 8.521036 4.254077 3.506078 7.329340 25 C 5.530258 7.726165 2.875816 4.827494 6.642086 26 C 4.028896 4.377157 4.428327 11.341601 4.662748 27 C 4.402976 4.488214 5.190647 11.520685 4.788675 28 C 5.485144 5.063750 6.536611 12.836562 5.635148 29 C 6.175047 5.519182 7.206666 13.918818 6.306770 30 C 5.915161 5.425263 6.682980 13.780663 6.211394 31 C 4.909186 4.872601 5.357297 12.556626 5.437326 32 H 2.098146 2.150840 6.352798 9.612514 1.081002 33 H 3.229708 2.145554 6.158297 12.254475 3.146472 34 H 3.240297 5.024762 1.926588 8.153872 4.379505 35 H 5.091814 6.134266 3.316793 10.937735 6.148444 36 H 6.934100 8.957807 3.345121 7.701197 8.230997 37 H 6.902189 9.100645 4.065597 5.629548 8.100205 38 H 8.074554 10.298460 5.830885 3.486539 9.107448 39 H 6.608554 8.667062 4.894249 3.488626 7.466293 40 H 5.125091 7.217555 2.531502 5.640640 6.215374 41 H 4.196933 4.556752 4.942397 10.723174 4.594482 42 H 7.120818 6.243617 8.279353 14.921379 7.130512 43 H 6.708277 6.092770 7.438251 14.686555 6.977206 44 H 3.264802 3.956939 4.075656 10.947812 4.120873 45 H 2.523651 4.182060 2.755787 9.192153 3.748612 46 H 5.638688 6.963318 3.005655 9.656864 6.667031 47 H 6.640036 7.924733 3.473639 10.551808 7.746002 48 H 6.091843 6.952061 4.187238 11.338763 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388742 1.551769 0.000000 14 C 4.799171 2.544831 1.563289 0.000000 15 C 5.896297 3.918946 2.562302 1.535140 0.000000 16 C 5.461460 2.976649 2.526550 1.506891 2.481697 17 C 7.237820 4.808622 4.825703 3.916773 4.665466 18 C 6.683499 4.390950 4.276056 3.673052 4.351096 19 C 10.353777 8.949660 8.925088 8.920531 9.277436 20 C 7.387532 5.362556 5.286354 4.937423 5.489187 21 C 8.365342 6.396181 6.523588 6.143401 6.775219 22 C 9.237215 7.470428 7.587983 7.340621 7.892494 23 C 9.237448 7.659387 7.622368 7.539137 7.942397 24 C 8.361415 6.822422 6.598023 6.600067 6.885365 25 C 7.393903 5.630947 5.346565 5.240364 5.574663 26 C 3.312222 2.515427 1.525467 2.537262 2.998427 27 C 3.733238 3.583268 2.536151 3.621079 3.663091 28 C 4.392380 4.718427 3.805988 4.763875 4.652946 29 C 4.696454 5.075806 4.348174 5.118550 5.093228 30 C 4.363304 4.385911 3.844229 4.417132 4.635800 31 C 3.673410 3.103701 2.557324 3.122601 3.616081 32 H 3.130963 4.462804 5.222111 6.635885 7.636985 33 H 1.080384 2.861607 3.594183 4.875561 5.920561 34 H 4.389700 2.661080 1.930696 2.485962 3.081548 35 H 4.913539 2.739264 2.163947 1.091797 2.153540 36 H 8.161030 5.769736 5.885199 4.952578 5.662049 37 H 8.606912 6.548161 6.812000 6.305730 7.047751 38 H 10.069814 8.328689 8.547195 8.269701 8.869810 39 H 8.610348 7.278930 6.940003 7.076453 7.228381 40 H 6.852199 5.148995 4.634733 4.618821 4.803926 41 H 4.024864 3.829148 2.732846 3.865114 3.816759 42 H 5.526585 6.122711 5.430972 6.168528 6.056248 43 H 5.006317 5.062278 4.689683 5.088594 5.346710 44 H 2.723279 1.089737 2.184722 2.814960 4.226706 45 H 3.298490 1.089316 2.176825 2.736655 4.182304 46 H 6.074383 4.221434 2.782925 2.168994 1.091234 47 H 6.848071 4.711420 3.512070 2.171571 1.091891 48 H 5.883462 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717773 3.027361 2.501027 3.716681 1.399021 22 C 5.973183 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933569 3.763130 2.452425 2.418817 25 C 4.160554 3.753882 2.487069 3.717790 1.398217 26 C 3.869708 6.254543 5.763082 10.292236 6.769294 27 C 4.877804 7.244396 6.563974 10.535784 7.381044 28 C 6.127381 8.531597 7.912610 11.871846 8.758434 29 C 6.575980 8.989107 8.555116 12.914865 9.551434 30 C 5.869778 8.217960 7.963216 12.726332 9.094279 31 C 4.530915 6.860413 6.611952 11.482051 7.765375 32 H 6.778996 7.973388 7.071289 8.866929 7.150465 33 H 5.740633 7.649358 7.230126 11.270887 8.083600 34 H 2.445981 4.195740 3.181156 7.097614 3.785457 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597062 2.932590 37 H 4.820581 2.742206 2.723909 4.581781 2.158159 38 H 6.859231 5.066610 4.644428 2.672500 3.401540 39 H 6.184054 5.870710 4.631896 2.673261 3.401412 40 H 3.783515 4.021946 2.686500 4.590662 2.147846 41 H 4.900495 7.147465 6.293472 9.781183 6.924259 42 H 7.639224 10.054426 9.630716 13.933061 10.621331 43 H 6.510208 8.773483 8.659131 13.614190 9.865134 44 H 3.389485 5.162143 5.012139 9.861826 6.124752 45 H 2.567876 3.954242 3.546388 8.108531 4.479408 46 H 2.769446 4.792788 4.198933 8.597055 5.102477 47 H 2.685321 4.465119 4.391717 9.445821 5.586986 48 H 3.436884 5.698998 5.407388 10.257700 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033761 9.073279 9.029012 7.928281 6.721085 27 C 8.705541 9.613100 9.370692 8.156634 7.073603 28 C 10.085659 10.994640 10.729908 9.494994 8.434890 29 C 10.841076 11.849019 11.710618 10.531149 9.390532 30 C 10.317569 11.424323 11.447892 10.363338 9.135169 31 C 8.963789 10.093216 10.176067 9.142636 7.883922 32 H 7.917675 8.355770 8.079511 7.322128 6.826755 33 H 9.088008 10.045265 10.103821 9.211449 8.163338 34 H 5.109447 5.999491 5.842553 4.729582 3.542756 35 H 6.797251 8.065735 8.394294 7.543098 6.170723 36 H 2.929120 4.246177 5.260305 5.270951 4.274992 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267680 9.060995 8.686963 7.420028 6.437888 42 H 11.917861 12.915102 12.748389 11.548532 10.429317 43 H 11.041032 12.199875 12.307101 11.269299 10.008654 44 H 7.079147 8.231547 8.542500 7.773718 6.544868 45 H 5.410638 6.504511 6.799898 6.087555 4.905436 46 H 6.455636 7.444958 7.325053 6.171689 4.940288 47 H 6.781546 7.939883 8.095297 7.133393 5.819719 48 H 7.837392 8.942274 8.944811 7.837671 6.554627 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632453 5.621149 6.441429 7.202631 7.212418 33 H 3.159410 3.675103 4.079797 4.074763 3.605321 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761893 4.036653 4.988417 5.045194 4.093230 36 H 7.308961 8.319969 9.601899 10.029282 9.214237 37 H 8.332907 9.145066 10.510831 11.152248 10.504618 38 H 10.048659 10.634175 12.017427 12.841744 12.370576 39 H 8.152617 8.197143 9.483165 10.611985 10.585480 40 H 5.907141 6.143115 7.482457 8.487881 8.324961 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319671 3.649363 4.728939 5.435005 5.218835 47 H 4.008404 4.724710 5.634925 5.958564 5.406881 48 H 2.672290 3.194739 3.928179 4.238166 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475133 0.000000 33 H 3.110152 4.160921 0.000000 34 H 4.435052 5.010013 4.969365 0.000000 35 H 2.826933 7.126643 4.785357 3.487391 0.000000 36 H 7.859427 8.783169 8.577363 5.236165 5.210873 37 H 9.129077 8.378683 9.263210 5.637341 6.806608 38 H 11.024115 9.108182 10.880979 7.021740 8.932111 39 H 9.440411 7.369290 9.486311 5.014767 8.081946 40 H 7.132147 6.466975 7.583454 2.759777 5.632377 41 H 3.363347 5.283854 4.234922 3.181683 4.520641 42 H 3.383818 7.982238 4.839145 6.933178 6.051498 43 H 2.132395 7.998796 4.107300 6.554534 4.561652 44 H 2.797581 5.158134 2.682914 3.643483 2.564176 45 H 4.097904 4.599049 3.786463 2.557945 3.027840 46 H 4.243006 7.410247 6.252559 2.657543 3.060027 47 H 4.430192 8.593113 6.840818 3.887160 2.515056 48 H 3.071196 7.888899 5.748334 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316836 0.000000 38 H 4.708756 2.456378 0.000000 39 H 6.282461 4.951336 4.297472 0.000000 40 H 4.744069 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818496 10.104408 7.357878 5.461450 42 H 11.090583 12.234530 13.912995 11.588435 9.506450 43 H 9.720789 11.144187 13.114217 11.544352 9.240918 44 H 6.057823 7.089648 9.035784 8.288368 6.108164 45 H 4.862730 5.513332 7.320643 6.657545 4.598277 46 H 5.800485 6.886174 8.469147 6.398748 4.061195 47 H 5.352211 6.962550 8.868306 7.552911 5.162287 48 H 6.692202 8.111076 9.929697 8.105321 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510909 0.000000 45 H 4.571643 7.186169 6.067953 1.770419 0.000000 46 H 3.490853 6.388979 6.052358 4.763452 4.409808 47 H 4.893709 6.871962 5.985339 4.911937 4.828099 48 H 3.557465 5.133460 4.547525 4.419069 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717358621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000023 0.000008 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 0.000000397 0.000000009 2 9 0.000000352 0.000000889 0.000000520 3 9 -0.000000185 0.000000531 -0.000000003 4 8 -0.000000156 0.000000015 0.000000005 5 7 0.000000543 -0.000000266 0.000000731 6 7 0.000000539 -0.000000440 -0.000000260 7 7 0.000000908 -0.000000193 0.000000593 8 7 -0.000000134 0.000000070 -0.000000435 9 7 -0.000000492 -0.000001804 -0.000000930 10 6 0.000000664 -0.000000631 0.000000685 11 6 0.000000533 -0.000000136 0.000000587 12 6 0.000000404 0.000000265 0.000000342 13 6 0.000000145 0.000000330 0.000000064 14 6 -0.000000025 0.000000534 0.000000277 15 6 -0.000000408 0.000000659 -0.000000131 16 6 -0.000000654 0.000000523 -0.000000318 17 6 -0.000000233 0.000000170 -0.000000074 18 6 -0.000000279 -0.000000378 0.000000304 19 6 -0.000000486 -0.000001485 -0.000000838 20 6 -0.000000172 -0.000000511 -0.000000272 21 6 -0.000000174 -0.000000775 -0.000000353 22 6 -0.000000314 -0.000001066 -0.000000581 23 6 -0.000000318 -0.000001211 -0.000000611 24 6 -0.000000432 -0.000000883 -0.000000642 25 6 -0.000000277 -0.000000631 -0.000000447 26 6 0.000000134 0.000000547 0.000000048 27 6 -0.000000210 0.000000454 0.000000172 28 6 0.000000110 0.000000472 0.000000299 29 6 0.000000124 0.000000961 0.000000192 30 6 0.000000109 0.000001092 0.000000492 31 6 0.000000259 0.000000686 0.000000641 32 1 0.000000758 -0.000000827 0.000000331 33 1 0.000000691 0.000000276 0.000000615 34 1 -0.000000033 -0.000000060 -0.000000106 35 1 0.000000023 0.000000708 0.000000218 36 1 -0.000000067 0.000000020 -0.000000083 37 1 -0.000000107 -0.000000675 -0.000000223 38 1 -0.000000230 -0.000001269 -0.000000490 39 1 -0.000000485 -0.000001027 -0.000000760 40 1 -0.000000370 -0.000000447 -0.000000532 41 1 -0.000000200 0.000000228 -0.000000103 42 1 0.000000105 0.000001084 0.000000339 43 1 0.000000279 0.000001294 0.000000594 44 1 0.000000476 0.000000318 0.000000484 45 1 0.000000362 0.000000035 0.000000260 46 1 -0.000000553 0.000000487 -0.000000320 47 1 -0.000000512 0.000000828 -0.000000213 48 1 -0.000000389 0.000000841 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000144 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.91D-11 DEPred=-1.84D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.37138391D-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: 0.24183 0.75817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 0.00000 2.12454 A11 2.15194 0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 0.00000 1.92823 A43 2.10970 0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24503 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 -0.00000 0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.508069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926581 6.672192 2 9 0 -1.993579 10.817244 2.821830 3 9 0 2.363537 9.382184 -0.058463 4 8 0 1.085028 8.419795 4.465498 5 7 0 1.126391 11.195084 5.090721 6 7 0 2.138363 10.916535 5.943568 7 7 0 2.709324 12.614119 4.570792 8 7 0 -0.491440 7.381729 6.489785 9 7 0 3.767693 4.254641 11.992273 10 6 0 3.059556 11.790691 5.592834 11 6 0 1.488268 12.206423 4.283104 12 6 0 -0.102293 10.427910 5.114147 13 6 0 -0.055356 9.191510 4.177612 14 6 0 -1.350362 8.337800 4.372576 15 6 0 -1.366100 7.115846 3.443470 16 6 0 -1.476986 7.878972 5.802318 17 6 0 -2.193310 7.229883 8.033596 18 6 0 -0.873914 7.013863 7.765436 19 6 0 2.984739 4.723071 11.280291 20 6 0 0.121515 6.431386 8.682718 21 6 0 -0.114397 6.372638 10.060453 22 6 0 0.817957 5.811176 10.914694 23 6 0 2.013826 5.303026 10.398436 24 6 0 2.264751 5.363704 9.025164 25 6 0 1.323234 5.924338 8.178949 26 6 0 0.067494 9.650294 2.727966 27 6 0 1.176734 9.297966 1.963411 28 6 0 1.279852 9.738290 0.655710 29 6 0 0.315430 10.527908 0.056547 30 6 0 -0.796428 10.886765 0.807891 31 6 0 -0.896782 10.445718 2.113909 32 1 0 4.015556 11.841452 6.094883 33 1 0 0.838763 12.610012 3.519895 34 1 0 0.919195 7.979474 5.321643 35 1 0 -2.207800 8.972048 4.139018 36 1 0 -2.743526 7.004403 8.934283 37 1 0 -1.027617 6.783557 10.475237 38 1 0 0.628510 5.771665 11.980929 39 1 0 3.192416 4.969875 8.626561 40 1 0 1.512497 5.966263 7.113619 41 1 0 1.953116 8.681993 2.395793 42 1 0 0.435092 10.851230 -0.970227 43 1 0 -1.586107 11.502917 0.395109 44 1 0 -0.929103 11.081868 4.838010 45 1 0 -0.242582 10.104489 6.144839 46 1 0 -0.482460 6.499395 3.616566 47 1 0 -2.255733 6.510061 3.627328 48 1 0 -1.374953 7.425217 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479508 3.876189 5.597431 2.845143 0.000000 6 N 5.970045 5.179581 6.199138 3.086732 1.352415 7 N 7.663379 5.329627 5.656410 4.499086 2.188530 8 N 2.551466 5.245291 7.418374 2.767774 4.372235 9 N 9.342497 12.663215 13.171316 9.010967 10.137931 10 C 7.248506 5.844676 6.182435 4.066028 2.084225 11 C 6.630740 4.023481 5.252772 3.812403 1.343877 12 C 4.117064 2.997209 5.824925 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698396 3.805327 5.595535 2.958522 5.056296 16 C 1.734964 4.217063 7.166451 2.939982 4.275575 17 C 1.718592 6.330210 9.533031 4.989460 5.950105 18 C 2.540229 6.337082 8.792237 4.087015 5.351442 19 C 8.188027 11.552842 12.274387 7.982235 9.146103 20 C 3.985085 7.619670 9.494320 4.760994 6.050210 21 C 4.700177 8.699627 10.843892 6.077252 7.035182 22 C 6.072748 9.922697 11.642641 6.961922 7.937271 23 C 6.758696 10.191705 11.229807 6.765845 7.979708 24 C 6.291632 9.292783 9.933289 5.614445 7.126058 25 C 4.977397 7.977500 8.994103 4.480376 6.112010 26 C 5.272504 2.370360 3.620481 2.359771 3.015004 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142537 30 C 6.921648 2.343918 3.605512 4.796239 4.704777 31 C 5.608283 1.357258 4.059555 3.682649 3.676436 32 H 8.034955 6.918929 6.829409 4.790681 3.126245 33 H 6.814277 3.423956 5.054548 4.302641 2.133598 34 H 4.124318 4.773495 5.744498 0.976917 3.230542 35 H 2.846438 2.277196 6.219661 3.354741 4.118793 36 H 2.454007 7.243084 10.611570 6.052371 6.878302 37 H 4.423933 8.705076 11.367129 6.577043 7.286586 38 H 6.769691 10.780645 12.688307 7.981397 8.782729 39 H 7.115330 9.735563 9.776766 5.801507 7.451434 40 H 4.919004 7.365055 7.989465 3.635257 5.619766 41 H 6.570230 4.507461 2.584973 2.259647 3.776471 42 H 8.865949 4.503254 2.590041 5.990109 6.109928 43 H 7.357143 2.554438 4.505876 5.762696 5.431498 44 H 4.185147 2.295238 6.140509 3.358886 2.074062 45 H 3.535597 3.823141 6.767166 2.724137 2.043196 46 H 4.195031 4.643157 5.469553 2.620238 5.177937 47 H 3.434893 4.389690 6.570526 3.938312 5.960681 48 H 4.593034 3.474044 4.882168 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426923 0.000000 9 N 9.144527 11.228508 7.628647 0.000000 10 C 1.317482 1.358406 5.731758 9.911928 0.000000 11 C 2.200812 1.319075 5.662716 11.307426 2.087384 12 C 2.438695 3.602768 3.364972 10.019713 3.476148 13 C 3.302532 4.417273 2.968437 10.002864 4.296659 14 C 4.614011 5.899767 2.476771 10.046215 5.732265 15 C 5.742560 6.936205 3.180528 10.374215 6.786779 16 C 4.724140 6.439214 1.300447 8.885829 5.993801 17 C 6.059952 8.063302 2.302774 7.749628 7.372306 18 C 5.255842 7.376193 1.381629 6.857402 6.558237 19 C 8.219244 10.361558 6.488546 1.157307 9.072157 20 C 5.629137 7.863261 2.467350 5.383863 6.848476 21 C 6.532279 8.778717 3.729624 4.825811 7.706420 22 C 7.247086 9.492229 4.874524 3.504984 8.312735 23 C 7.167485 9.375353 5.086739 2.591423 8.141079 24 C 6.351861 8.521009 4.254075 3.506078 7.329309 25 C 5.530226 7.726139 2.875814 4.827494 6.642056 26 C 4.028892 4.377161 4.428327 11.341601 4.662747 27 C 4.402970 4.488222 5.190648 11.520688 4.788675 28 C 5.485139 5.063758 6.536611 12.836565 5.635148 29 C 6.175042 5.519186 7.206666 13.918819 6.306768 30 C 5.915156 5.425263 6.682979 13.780662 6.211391 31 C 4.909182 4.872601 5.357296 12.556624 5.437323 32 H 2.098146 2.150840 6.352801 9.612509 1.081002 33 H 3.229708 2.145554 6.158297 12.254469 3.146472 34 H 3.240292 5.024766 1.926590 8.153871 4.379505 35 H 5.091814 6.134266 3.316792 10.937735 6.148445 36 H 6.934118 8.957820 3.345121 7.701198 8.231015 37 H 6.902243 9.100695 4.065602 5.629547 8.100261 38 H 8.074594 10.298500 5.830888 3.486539 9.107493 39 H 6.608498 8.667013 4.894247 3.488627 7.466237 40 H 5.125029 7.217504 2.531497 5.640640 6.215316 41 H 4.196928 4.556763 4.942399 10.723178 4.594484 42 H 7.120812 6.243621 8.279353 14.921381 7.130510 43 H 6.708272 6.092768 7.438250 14.686554 6.977201 44 H 3.264804 3.956937 4.075651 10.947802 4.120873 45 H 2.523654 4.182059 2.755783 9.192143 3.748614 46 H 5.638687 6.963325 3.005659 9.656872 6.667034 47 H 6.640035 7.924736 3.473643 10.551818 7.746003 48 H 6.091839 6.952064 4.187241 11.338769 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896301 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976651 2.526551 1.506891 2.481697 17 C 7.237828 4.808629 4.825706 3.916773 4.665462 18 C 6.683504 4.390951 4.276057 3.673052 4.351096 19 C 10.353773 8.949653 8.925087 8.920532 9.277442 20 C 7.387534 5.362555 5.286354 4.937424 5.489189 21 C 8.365366 6.396196 6.523599 6.143404 6.775218 22 C 9.237234 7.470438 7.587991 7.340623 7.892494 23 C 9.237445 7.659381 7.622366 7.539138 7.942403 24 C 8.361391 6.822399 6.598011 6.600065 6.885375 25 C 7.393878 5.630924 5.346552 5.240362 5.574672 26 C 3.312227 2.515427 1.525467 2.537261 2.998426 27 C 3.733249 3.583269 2.536151 3.621077 3.663089 28 C 4.392391 4.718428 3.805988 4.763873 4.652943 29 C 4.696461 5.075806 4.348174 5.118548 5.093226 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222111 6.635886 7.636986 33 H 1.080384 2.861606 3.594189 4.875564 5.920567 34 H 4.389704 2.661077 1.930696 2.485963 3.081551 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161039 5.769745 5.885203 4.952578 5.662045 37 H 8.606954 6.548192 6.812019 6.305736 7.047746 38 H 10.069846 8.328709 8.547208 8.269705 8.869808 39 H 8.610306 7.278895 6.939984 7.076450 7.228395 40 H 6.852153 5.148955 4.634708 4.618816 4.803941 41 H 4.024876 3.829149 2.732846 3.865113 3.816757 42 H 5.526592 6.122711 5.430972 6.168527 6.056246 43 H 5.006316 5.062278 4.689683 5.088593 5.346709 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298489 1.089316 2.176825 2.736655 4.182305 46 H 6.074390 4.221435 2.782926 2.168994 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883466 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434116 2.792442 24 C 5.542013 4.933572 3.763131 2.452426 2.418817 25 C 4.160553 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292235 6.769295 27 C 4.877804 7.244398 6.563976 10.535787 7.381046 28 C 6.127381 8.531598 7.912611 11.871849 8.758437 29 C 6.575979 8.989107 8.555117 12.914866 9.551435 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779002 7.973405 7.071300 8.866926 7.150472 33 H 5.740635 7.649362 7.230129 11.270883 8.083600 34 H 2.445984 4.195744 3.181159 7.097614 3.785459 35 H 2.120253 4.266508 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820585 2.742199 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631897 2.673262 3.401412 40 H 3.783513 4.021951 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293474 9.781187 6.924262 42 H 7.639223 10.054426 9.630717 13.933063 10.621332 43 H 6.510207 8.773482 8.659131 13.614188 9.865133 44 H 3.389485 5.162148 5.012139 9.861817 6.124749 45 H 2.567879 3.954251 3.546390 8.108521 4.479406 46 H 2.769445 4.792783 4.198933 8.597063 5.102480 47 H 2.685320 4.465113 4.391717 9.445831 5.586990 48 H 3.436883 5.698994 5.407388 10.257706 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073287 9.029012 7.928272 6.721075 27 C 8.705552 9.613110 9.370694 8.156626 7.073594 28 C 10.085670 10.994650 10.729911 9.494988 8.434882 29 C 10.841086 11.849028 11.710619 10.531142 9.390524 30 C 10.317578 11.424330 11.447891 10.363329 9.135160 31 C 8.963798 10.093222 10.176065 9.142625 7.883911 32 H 7.917713 8.355803 8.079511 7.322095 6.826724 33 H 9.088027 10.045280 10.103818 9.211428 8.163316 34 H 5.109458 5.999500 5.842553 4.729571 3.542744 35 H 6.797254 8.065737 8.394294 7.543095 6.170720 36 H 2.929114 4.246173 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061007 8.686967 7.420021 6.437880 42 H 11.917870 12.915111 12.748391 11.548526 10.429309 43 H 11.041040 12.199882 12.307100 11.269289 10.008644 44 H 7.079160 8.231555 8.542493 7.773696 6.544846 45 H 5.410654 6.504521 6.799890 6.087530 4.905409 46 H 6.455635 7.444959 7.325060 6.171701 4.940300 47 H 6.781541 7.939881 8.095305 7.133410 5.819736 48 H 7.837391 8.942275 8.944816 7.837679 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621147 6.441426 7.202627 7.212413 33 H 3.159420 3.675120 4.079816 4.074778 3.605329 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308963 8.319971 9.601900 10.029282 9.214237 37 H 8.332926 9.145085 10.510850 11.152266 10.504634 38 H 10.048673 10.634190 12.017443 12.841758 12.370589 39 H 8.152600 8.197128 9.483151 10.611971 10.585465 40 H 5.907120 6.143096 7.482440 8.487864 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319672 3.649362 4.728938 5.435005 5.218835 47 H 4.008403 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194736 3.928175 4.238163 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010012 4.969370 0.000000 35 H 2.826931 7.126643 4.785357 3.487392 0.000000 36 H 7.859428 8.783190 8.577368 5.236169 5.210873 37 H 9.129093 8.378746 9.263246 5.637360 6.806614 38 H 11.024127 9.108234 10.881006 7.021753 8.932115 39 H 9.440394 7.369228 9.486275 5.014749 8.081941 40 H 7.132127 6.466914 7.583414 2.759748 5.632371 41 H 3.363347 5.283854 4.234940 3.181685 4.520640 42 H 3.383818 7.982233 4.839159 6.933179 6.051495 43 H 2.132395 7.998791 4.107303 6.554534 4.561650 44 H 2.797581 5.158134 2.682909 3.643481 2.564175 45 H 4.097904 4.599051 3.786461 2.557942 3.027841 46 H 4.243007 7.410248 6.252569 2.657548 3.060027 47 H 4.430190 8.593115 6.840822 3.887164 2.515056 48 H 3.071195 7.888898 5.748341 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282468 4.951335 4.297472 0.000000 40 H 4.744078 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104425 7.357863 5.461430 42 H 11.090582 12.234546 13.913010 11.588422 9.506434 43 H 9.720789 11.144202 13.114229 11.544337 9.240901 44 H 6.057830 7.089676 9.035801 8.288335 6.108127 45 H 4.862741 5.513366 7.320663 6.657508 4.598233 46 H 5.800480 6.886168 8.469145 6.398766 4.061215 47 H 5.352204 6.962537 8.868299 7.552935 5.162315 48 H 6.692198 8.111073 9.929697 8.105332 5.719437 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490852 6.388978 6.052359 4.763452 4.409808 47 H 4.893707 6.871958 5.985336 4.911936 4.828100 48 H 3.557461 5.133456 4.547524 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715625020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000014 -0.000007 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2948 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000504 0.000000097 2 9 0.000000287 0.000000924 0.000000542 3 9 -0.000000140 0.000000523 0.000000025 4 8 -0.000000073 0.000000011 -0.000000071 5 7 0.000000483 -0.000000108 0.000000435 6 7 0.000000547 -0.000000466 0.000000266 7 7 0.000000771 -0.000000325 0.000000611 8 7 -0.000000190 -0.000000087 -0.000000051 9 7 -0.000000466 -0.000001822 -0.000000911 10 6 0.000000691 -0.000000555 0.000000392 11 6 0.000000694 -0.000000036 0.000000530 12 6 0.000000364 0.000000139 0.000000338 13 6 0.000000073 0.000000319 0.000000155 14 6 -0.000000090 0.000000517 0.000000033 15 6 -0.000000396 0.000000688 -0.000000143 16 6 -0.000000107 0.000000309 0.000000013 17 6 -0.000000062 0.000000086 -0.000000061 18 6 -0.000000138 -0.000000125 -0.000000282 19 6 -0.000000488 -0.000001493 -0.000000845 20 6 -0.000000260 -0.000000494 -0.000000376 21 6 -0.000000162 -0.000000695 -0.000000353 22 6 -0.000000175 -0.000001059 -0.000000483 23 6 -0.000000387 -0.000001176 -0.000000629 24 6 -0.000000447 -0.000000989 -0.000000636 25 6 -0.000000360 -0.000000670 -0.000000479 26 6 0.000000030 0.000000529 0.000000225 27 6 -0.000000026 0.000000420 0.000000060 28 6 -0.000000060 0.000000645 0.000000148 29 6 0.000000083 0.000000922 0.000000359 30 6 0.000000234 0.000001013 0.000000457 31 6 0.000000235 0.000000811 0.000000360 32 1 0.000000703 -0.000000853 0.000000350 33 1 0.000000715 0.000000230 0.000000665 34 1 -0.000000124 -0.000000098 -0.000000108 35 1 -0.000000001 0.000000744 0.000000221 36 1 -0.000000112 0.000000041 -0.000000075 37 1 -0.000000076 -0.000000568 -0.000000211 38 1 -0.000000183 -0.000001165 -0.000000495 39 1 -0.000000545 -0.000001121 -0.000000767 40 1 -0.000000427 -0.000000523 -0.000000496 41 1 -0.000000139 0.000000190 -0.000000061 42 1 0.000000101 0.000001072 0.000000400 43 1 0.000000312 0.000001247 0.000000622 44 1 0.000000482 0.000000360 0.000000504 45 1 0.000000357 0.000000002 0.000000302 46 1 -0.000000521 0.000000478 -0.000000297 47 1 -0.000000522 0.000000838 -0.000000192 48 1 -0.000000397 0.000000866 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000529 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 0.000000019 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.77D-11 DEPred=-7.51D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.79969028D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.226020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926595 6.672197 2 9 0 -1.993580 10.817240 2.821828 3 9 0 2.363540 9.382184 -0.058462 4 8 0 1.085030 8.419797 4.465500 5 7 0 1.126388 11.195087 5.090719 6 7 0 2.138362 10.916540 5.943566 7 7 0 2.709317 12.614128 4.570792 8 7 0 -0.491440 7.381727 6.489785 9 7 0 3.767690 4.254630 11.992268 10 6 0 3.059552 11.790699 5.592833 11 6 0 1.488263 12.206428 4.283104 12 6 0 -0.102294 10.427911 5.114146 13 6 0 -0.055355 9.191510 4.177612 14 6 0 -1.350360 8.337799 4.372576 15 6 0 -1.366095 7.115843 3.443473 16 6 0 -1.476985 7.878974 5.802319 17 6 0 -2.193307 7.229895 8.033600 18 6 0 -0.873913 7.013866 7.765438 19 6 0 2.984736 4.723062 11.280288 20 6 0 0.121514 6.431386 8.682718 21 6 0 -0.114395 6.372638 10.060453 22 6 0 0.817958 5.811174 10.914694 23 6 0 2.013825 5.303019 10.398434 24 6 0 2.264747 5.363697 9.025162 25 6 0 1.323231 5.924333 8.178948 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176735 9.297966 1.963412 28 6 0 1.279854 9.738290 0.655710 29 6 0 0.315431 10.527905 0.056546 30 6 0 -0.796428 10.886761 0.807890 31 6 0 -0.896782 10.445715 2.113908 32 1 0 4.015552 11.841462 6.094882 33 1 0 0.838756 12.610016 3.519895 34 1 0 0.919196 7.979475 5.321643 35 1 0 -2.207799 8.972045 4.139016 36 1 0 -2.743522 7.004420 8.934289 37 1 0 -1.027613 6.783561 10.475238 38 1 0 0.628512 5.771663 11.980929 39 1 0 3.192411 4.969864 8.626558 40 1 0 1.512493 5.966257 7.113618 41 1 0 1.953118 8.681994 2.395795 42 1 0 0.435093 10.851227 -0.970228 43 1 0 -1.586107 11.502912 0.395107 44 1 0 -0.929105 11.081867 4.838008 45 1 0 -0.242583 10.104490 6.144839 46 1 0 -0.482456 6.499392 3.616572 47 1 0 -2.255728 6.510057 3.627330 48 1 0 -1.374946 7.425212 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479499 3.876188 5.597431 2.845144 0.000000 6 N 5.970037 5.179580 6.199137 3.086732 1.352415 7 N 7.663370 5.329627 5.656414 4.499089 2.188530 8 N 2.551466 5.245292 7.418374 2.767775 4.372239 9 N 9.342497 12.663217 13.171316 9.010967 10.137939 10 C 7.248497 5.844676 6.182436 4.066030 2.084225 11 C 6.630730 4.023481 5.252776 3.812405 1.343877 12 C 4.117055 2.997209 5.824925 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994358 5.875193 2.438541 3.848910 15 C 3.698401 3.805328 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275574 17 C 1.718592 6.330206 9.533031 4.989458 5.950099 18 C 2.540229 6.337080 8.792237 4.087015 5.351442 19 C 8.188027 11.552844 12.274387 7.982235 9.146110 20 C 3.985085 7.619670 9.494320 4.760995 6.050213 21 C 4.700177 8.699628 10.843891 6.077251 7.035184 22 C 6.072748 9.922698 11.642641 6.961921 7.937275 23 C 6.758696 10.191707 11.229807 6.765846 7.979714 24 C 6.291633 9.292784 9.933289 5.614446 7.126066 25 C 4.977397 7.977500 8.994104 4.480377 6.112017 26 C 5.272501 2.370360 3.620481 2.359772 3.015004 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834294 3.614143 2.349607 4.947249 5.142537 30 C 6.921645 2.343918 3.605512 4.796239 4.704776 31 C 5.608280 1.357258 4.059555 3.682649 3.676436 32 H 8.034947 6.918929 6.829410 4.790682 3.126245 33 H 6.814266 3.423955 5.054553 4.302645 2.133598 34 H 4.124317 4.773495 5.744498 0.976917 3.230545 35 H 2.846438 2.277196 6.219660 3.354741 4.118794 36 H 2.454007 7.243079 10.611570 6.052369 6.878294 37 H 4.423933 8.705077 11.367128 6.577042 7.286586 38 H 6.769691 10.780647 12.688306 7.981396 8.782733 39 H 7.115331 9.735564 9.776767 5.801508 7.451443 40 H 4.919004 7.365056 7.989466 3.635259 5.619774 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109928 43 H 7.357140 2.554438 4.505876 5.762696 5.431497 44 H 4.185136 2.295238 6.140509 3.358886 2.074062 45 H 3.535587 3.823140 6.767166 2.724137 2.043196 46 H 4.195036 4.643159 5.469557 2.620238 5.177938 47 H 3.434902 4.389690 6.570526 3.938312 5.960682 48 H 4.593040 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426928 0.000000 9 N 9.144537 11.228520 7.628646 0.000000 10 C 1.317482 1.358406 5.731763 9.911941 0.000000 11 C 2.200812 1.319075 5.662721 11.307435 2.087384 12 C 2.438696 3.602768 3.364975 10.019718 3.476148 13 C 3.302532 4.417275 2.968439 10.002865 4.296659 14 C 4.614011 5.899768 2.476770 10.046214 5.732266 15 C 5.742559 6.936207 3.180524 10.374208 6.786780 16 C 4.724140 6.439214 1.300447 8.885829 5.993801 17 C 6.059946 8.063295 2.302774 7.749628 7.372300 18 C 5.255843 7.376194 1.381628 6.857402 6.558239 19 C 8.219253 10.361569 6.488546 1.157307 9.072169 20 C 5.629142 7.863266 2.467350 5.383863 6.848481 21 C 6.532283 8.778720 3.729624 4.825811 7.706423 22 C 7.247092 9.492234 4.874524 3.504984 8.312742 23 C 7.167494 9.375363 5.086739 2.591423 8.141089 24 C 6.351872 8.521021 4.254075 3.506078 7.329322 25 C 5.530235 7.726149 2.875813 4.827494 6.642067 26 C 4.028891 4.377163 4.428327 11.341601 4.662747 27 C 4.402969 4.488225 5.190649 11.520688 4.788676 28 C 5.485137 5.063761 6.536612 12.836565 5.635148 29 C 6.175040 5.519188 7.206666 13.918819 6.306768 30 C 5.915155 5.425263 6.682980 13.780663 6.211391 31 C 4.909181 4.872601 5.357297 12.556625 5.437323 32 H 2.098146 2.150840 6.352807 9.612524 1.081002 33 H 3.229708 2.145554 6.158301 12.254478 3.146472 34 H 3.240294 5.024771 1.926591 8.153872 4.379509 35 H 5.091815 6.134267 3.316793 10.937735 6.148446 36 H 6.934111 8.957811 3.345121 7.701199 8.231006 37 H 6.902244 9.100695 4.065603 5.629547 8.100262 38 H 8.074599 10.298504 5.830888 3.486540 9.107498 39 H 6.608511 8.667028 4.894246 3.488626 7.466253 40 H 5.125040 7.217516 2.531495 5.640639 6.215328 41 H 4.196927 4.556767 4.942400 10.723177 4.594486 42 H 7.120811 6.243623 8.279353 14.921381 7.130510 43 H 6.708271 6.092768 7.438250 14.686555 6.977200 44 H 3.264804 3.956936 4.075654 10.947807 4.120872 45 H 2.523655 4.182059 2.755787 9.192148 3.748614 46 H 5.638687 6.963329 3.005653 9.656862 6.667035 47 H 6.640035 7.924738 3.473639 10.551811 7.746005 48 H 6.091838 6.952065 4.187237 11.338761 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976649 2.526550 1.506891 2.481697 17 C 7.237822 4.808623 4.825704 3.916773 4.665464 18 C 6.683504 4.390951 4.276057 3.673052 4.351095 19 C 10.353781 8.949658 8.925088 8.920531 9.277436 20 C 7.387538 5.362556 5.286355 4.937423 5.489185 21 C 8.365368 6.396197 6.523599 6.143404 6.775215 22 C 9.237239 7.470441 7.587992 7.340623 7.892490 23 C 9.237452 7.659385 7.622367 7.539137 7.942397 24 C 8.361400 6.822404 6.598013 6.600064 6.885368 25 C 7.393886 5.630928 5.346553 5.240360 5.574666 26 C 3.312229 2.515427 1.525467 2.537261 2.998427 27 C 3.733252 3.583269 2.536151 3.621078 3.663090 28 C 4.392394 4.718428 3.805988 4.763873 4.652944 29 C 4.696463 5.075806 4.348174 5.118548 5.093228 30 C 4.363307 4.385910 3.844229 4.417130 4.635800 31 C 3.673412 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594191 4.875565 5.920570 34 H 4.389708 2.661079 1.930696 2.485963 3.081548 35 H 4.913539 2.739266 2.163948 1.091797 2.153540 36 H 8.161030 5.769737 5.885200 4.952578 5.662048 37 H 8.606954 6.548192 6.812019 6.305736 7.047745 38 H 10.069850 8.328711 8.547208 8.269705 8.869804 39 H 8.610317 7.278901 6.939985 7.076448 7.228387 40 H 6.852162 5.148959 4.634709 4.618814 4.803934 41 H 4.024880 3.829149 2.732846 3.865113 3.816757 42 H 5.526593 6.122711 5.430972 6.168527 6.056247 43 H 5.006316 5.062278 4.689683 5.088593 5.346711 44 H 2.723274 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182305 46 H 6.074393 4.221435 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160552 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763082 10.292236 6.769295 27 C 4.877805 7.244397 6.563976 10.535787 7.381046 28 C 6.127381 8.531597 7.912611 11.871849 8.758437 29 C 6.575979 8.989106 8.555116 12.914867 9.551435 30 C 5.869776 8.217958 7.963215 12.726332 9.094279 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779002 7.973400 7.071301 8.866941 7.150479 33 H 5.740634 7.649356 7.230129 11.270890 8.083603 34 H 2.445983 4.195742 3.181159 7.097614 3.785459 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742198 2.723910 4.581780 2.158159 38 H 6.859234 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870715 4.631896 2.673261 3.401412 40 H 3.783512 4.021952 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054425 9.630716 13.933063 10.621332 43 H 6.510206 8.773480 8.659130 13.614189 9.865133 44 H 3.389483 5.162142 5.012137 9.861822 6.124751 45 H 2.567877 3.954244 3.546389 8.108527 4.479408 46 H 2.769444 4.792784 4.198929 8.597053 5.102474 47 H 2.685321 4.465118 4.391717 9.445824 5.586987 48 H 3.436884 5.698997 5.407386 10.257698 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073288 9.029012 7.928273 6.721076 27 C 8.705552 9.613110 9.370694 8.156627 7.073595 28 C 10.085669 10.994650 10.729911 9.494988 8.434883 29 C 10.841086 11.849028 11.710620 10.531142 9.390524 30 C 10.317578 11.424330 11.447892 10.363330 9.135160 31 C 8.963798 10.093223 10.176066 9.142626 7.883912 32 H 7.917717 8.355810 8.079523 7.322110 6.826736 33 H 9.088029 10.045284 10.103825 9.211436 8.163323 34 H 5.109457 5.999500 5.842553 4.729572 3.542745 35 H 6.797255 8.065738 8.394294 7.543094 6.170719 36 H 2.929113 4.246173 5.260307 5.270958 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061007 8.686967 7.420022 6.437881 42 H 11.917870 12.915111 12.748391 11.548526 10.429310 43 H 11.041040 12.199882 12.307100 11.269290 10.008645 44 H 7.079161 8.231558 8.542497 7.773701 6.544849 45 H 5.410655 6.504524 6.799895 6.087536 4.905414 46 H 6.455629 7.444952 7.325051 6.171692 4.940291 47 H 6.781539 7.939878 8.095299 7.133403 5.819730 48 H 7.837388 8.942271 8.944809 7.837671 6.554628 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621147 6.441426 7.202627 7.212413 33 H 3.159423 3.675125 4.079820 4.074781 3.605331 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332926 9.145085 10.510849 11.152266 10.504634 38 H 10.048673 10.634190 12.017443 12.841758 12.370589 39 H 8.152601 8.197129 9.483152 10.611971 10.585466 40 H 5.907121 6.143097 7.482440 8.487865 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319675 3.649366 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010016 4.969374 0.000000 35 H 2.826930 7.126644 4.785357 3.487392 0.000000 36 H 7.859425 8.783182 8.577359 5.236167 5.210873 37 H 9.129093 8.378747 9.263245 5.637359 6.806616 38 H 11.024127 9.108240 10.881009 7.021753 8.932116 39 H 9.440395 7.369247 9.486285 5.014750 8.081940 40 H 7.132128 6.466928 7.583422 2.759750 5.632370 41 H 3.363347 5.283855 4.234945 3.181685 4.520639 42 H 3.383818 7.982233 4.839162 6.933179 6.051494 43 H 2.132395 7.998790 4.107304 6.554534 4.561649 44 H 2.797580 5.158134 2.682908 3.643482 2.564176 45 H 4.097904 4.599052 3.786460 2.557943 3.027843 46 H 4.243010 7.410250 6.252573 2.657544 3.060027 47 H 4.430190 8.593116 6.840824 3.887162 2.515055 48 H 3.071197 7.888897 5.748343 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744079 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818516 10.104425 7.357864 5.461431 42 H 11.090581 12.234546 13.913010 11.588422 9.506434 43 H 9.720785 11.144202 13.114229 11.544338 9.240901 44 H 6.057821 7.089676 9.035804 8.288340 6.108131 45 H 4.862732 5.513367 7.320666 6.657515 4.598238 46 H 5.800482 6.886164 8.469138 6.398755 4.061205 47 H 5.352210 6.962537 8.868296 7.552927 5.162307 48 H 6.692202 8.111072 9.929693 8.105323 5.719429 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490855 6.388983 6.052362 4.763452 4.409808 47 H 4.893708 6.871958 5.985336 4.911936 4.828100 48 H 3.557459 5.133457 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715229612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3602 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 0.000000411 0.000000082 2 9 0.000000285 0.000000954 0.000000555 3 9 -0.000000139 0.000000507 0.000000030 4 8 -0.000000060 0.000000007 -0.000000100 5 7 0.000000453 -0.000000061 0.000000333 6 7 0.000000577 -0.000000515 0.000000479 7 7 0.000000744 -0.000000475 0.000000548 8 7 -0.000000188 0.000000074 0.000000026 9 7 -0.000000387 -0.000001841 -0.000000817 10 6 0.000000678 -0.000000475 0.000000282 11 6 0.000000746 0.000000104 0.000000542 12 6 0.000000313 0.000000130 0.000000341 13 6 0.000000041 0.000000268 0.000000179 14 6 -0.000000076 0.000000586 -0.000000026 15 6 -0.000000425 0.000000671 -0.000000156 16 6 0.000000064 0.000000243 0.000000078 17 6 -0.000000053 -0.000000008 -0.000000056 18 6 -0.000000132 -0.000000087 -0.000000357 19 6 -0.000000714 -0.000001382 -0.000001073 20 6 -0.000000284 -0.000000485 -0.000000418 21 6 -0.000000174 -0.000000736 -0.000000281 22 6 -0.000000100 -0.000001097 -0.000000499 23 6 -0.000000274 -0.000001223 -0.000000565 24 6 -0.000000433 -0.000000991 -0.000000500 25 6 -0.000000345 -0.000000645 -0.000000493 26 6 0.000000052 0.000000516 0.000000246 27 6 -0.000000010 0.000000395 0.000000058 28 6 -0.000000089 0.000000679 0.000000095 29 6 0.000000098 0.000000903 0.000000395 30 6 0.000000240 0.000001020 0.000000473 31 6 0.000000215 0.000000839 0.000000282 32 1 0.000000692 -0.000000890 0.000000349 33 1 0.000000728 0.000000214 0.000000701 34 1 -0.000000145 -0.000000097 -0.000000118 35 1 0.000000013 0.000000761 0.000000234 36 1 -0.000000137 0.000000017 -0.000000088 37 1 -0.000000087 -0.000000593 -0.000000219 38 1 -0.000000206 -0.000001170 -0.000000519 39 1 -0.000000553 -0.000001083 -0.000000777 40 1 -0.000000421 -0.000000511 -0.000000493 41 1 -0.000000142 0.000000172 -0.000000058 42 1 0.000000103 0.000001071 0.000000403 43 1 0.000000325 0.000001253 0.000000632 44 1 0.000000492 0.000000373 0.000000526 45 1 0.000000363 -0.000000013 0.000000309 46 1 -0.000000505 0.000000482 -0.000000293 47 1 -0.000000515 0.000000845 -0.000000181 48 1 -0.000000407 0.000000883 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000071 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -4.32D-11 DEPred=-1.23D-12 R= 3.52D+01 Trust test= 3.52D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.02945117D-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= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 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2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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-0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.867609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977385 7.926535 6.672175 2 9 0 -1.993571 10.817264 2.821845 3 9 0 2.363519 9.382178 -0.058474 4 8 0 1.085021 8.419778 4.465487 5 7 0 1.126409 11.195064 5.090724 6 7 0 2.138387 10.916499 5.943561 7 7 0 2.709351 12.614089 4.570794 8 7 0 -0.491443 7.381733 6.489785 9 7 0 3.767706 4.254707 11.992295 10 6 0 3.059584 11.790650 5.592826 11 6 0 1.488289 12.206406 4.283113 12 6 0 -0.102280 10.427899 5.114152 13 6 0 -0.055358 9.191503 4.177610 14 6 0 -1.350369 8.337803 4.372574 15 6 0 -1.366124 7.115857 3.443458 16 6 0 -1.476992 7.878963 5.802313 17 6 0 -2.193323 7.229840 8.033579 18 6 0 -0.873921 7.013849 7.765430 19 6 0 2.984749 4.723122 11.280308 20 6 0 0.121512 6.431387 8.682716 21 6 0 -0.114417 6.372614 10.060448 22 6 0 0.817942 5.811168 10.914695 23 6 0 2.013832 5.303059 10.398446 24 6 0 2.264774 5.363762 9.025180 25 6 0 1.323252 5.924380 8.178958 26 6 0 0.067490 9.650294 2.727966 27 6 0 1.176723 9.297960 1.963405 28 6 0 1.279840 9.738291 0.655705 29 6 0 0.315423 10.527921 0.056551 30 6 0 -0.796428 10.886784 0.807902 31 6 0 -0.896780 10.445731 2.113917 32 1 0 4.015588 11.841397 6.094868 33 1 0 0.838781 12.610007 3.519913 34 1 0 0.919192 7.979463 5.321635 35 1 0 -2.207803 8.972061 4.139027 36 1 0 -2.743543 7.004343 8.934259 37 1 0 -1.027654 6.783502 10.475224 38 1 0 0.628480 5.771639 11.980926 39 1 0 3.192456 4.969964 8.626584 40 1 0 1.512529 5.966322 7.113632 41 1 0 1.953101 8.681977 2.395780 42 1 0 0.435084 10.851248 -0.970222 43 1 0 -1.586102 11.502946 0.395127 44 1 0 -0.929086 11.081865 4.838023 45 1 0 -0.242567 10.104472 6.144843 46 1 0 -0.482487 6.499398 3.616542 47 1 0 -2.255760 6.510077 3.627318 48 1 0 -1.374984 7.425237 2.397039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914187 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649290 4.234056 4.798645 0.000000 5 N 5.479543 3.876187 5.597431 2.845144 0.000000 6 N 5.970082 5.179579 6.199133 3.086729 1.352416 7 N 7.663415 5.329623 5.656410 4.499087 2.188530 8 N 2.551467 5.245287 7.418375 2.767771 4.372219 9 N 9.342497 12.663199 13.171323 9.010963 10.137883 10 C 7.248542 5.844673 6.182430 4.066026 2.084225 11 C 6.630773 4.023478 5.252777 3.812406 1.343877 12 C 4.117096 2.997208 5.824926 2.421364 1.448713 13 C 4.044903 2.870169 4.881776 1.406733 2.498920 14 C 2.846838 2.994360 5.875191 2.438540 3.848910 15 C 3.698374 3.805326 5.595532 2.958524 5.056296 16 C 1.734964 4.217067 7.166450 2.939982 4.275580 17 C 1.718592 6.330219 9.533032 4.989466 5.950127 18 C 2.540229 6.337082 8.792239 4.087017 5.351441 19 C 8.188027 11.552828 12.274393 7.982231 9.146060 20 C 3.985085 7.619665 9.494323 4.760995 6.050193 21 C 4.700175 8.699626 10.843903 6.077262 7.035185 22 C 6.072747 9.922692 11.642653 6.961929 7.937261 23 C 6.758696 10.191694 11.229812 6.765843 7.979671 24 C 6.291634 9.292768 9.933287 5.614432 7.126001 25 C 4.977399 7.977487 8.994099 4.480361 6.111960 26 C 5.272513 2.370360 3.620481 2.359771 3.015004 27 C 6.427280 3.618835 2.345969 2.653305 3.658095 28 C 7.589751 4.070819 1.345819 4.036195 4.670666 29 C 7.834301 3.614143 2.349607 4.947248 5.142536 30 C 6.921658 2.343918 3.605512 4.796239 4.704775 31 C 5.608295 1.357258 4.059555 3.682649 3.676435 32 H 8.034992 6.918925 6.829401 4.790677 3.126245 33 H 6.814308 3.423952 5.054558 4.302646 2.133599 34 H 4.124326 4.773495 5.744499 0.976917 3.230533 35 H 2.846440 2.277199 6.219662 3.354741 4.118791 36 H 2.454006 7.243095 10.611571 6.052378 6.878331 37 H 4.423930 8.705082 11.367145 6.577062 7.286612 38 H 6.769688 10.780642 12.688322 7.981409 8.782731 39 H 7.115332 9.735542 9.776758 5.801484 7.451356 40 H 4.919008 7.365039 7.989453 3.635227 5.619696 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865953 4.503254 2.590041 5.990108 6.109927 43 H 7.357154 2.554438 4.505876 5.762696 5.431495 44 H 4.185182 2.295238 6.140511 3.358887 2.074062 45 H 3.535636 3.823141 6.767166 2.724137 2.043196 46 H 4.195012 4.643154 5.469544 2.620238 5.177937 47 H 3.434858 4.389691 6.570523 3.938312 5.960681 48 H 4.593014 3.474040 4.882168 3.364404 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439474 6.426908 0.000000 9 N 9.144470 11.228448 7.628647 0.000000 10 C 1.317482 1.358405 5.731742 9.911865 0.000000 11 C 2.200813 1.319075 5.662703 11.307376 2.087384 12 C 2.438696 3.602768 3.364957 10.019678 3.476148 13 C 3.302530 4.417273 2.968432 10.002853 4.296657 14 C 4.614010 5.899766 2.476773 10.046219 5.732264 15 C 5.742559 6.936204 3.180545 10.374247 6.786778 16 C 4.724144 6.439218 1.300447 8.885830 5.993805 17 C 6.059978 8.063326 2.302774 7.749627 7.372333 18 C 5.255842 7.376193 1.381629 6.857402 6.558238 19 C 8.219192 10.361505 6.488546 1.157307 9.072100 20 C 5.629119 7.863245 2.467351 5.383863 6.848459 21 C 6.532287 8.778723 3.729625 4.825810 7.706428 22 C 7.247078 9.492220 4.874525 3.504983 8.312728 23 C 7.167442 9.375310 5.086740 2.591422 8.141033 24 C 6.351789 8.520941 4.254076 3.506078 7.329233 25 C 5.530162 7.726081 2.875814 4.827494 6.641992 26 C 4.028888 4.377159 4.428324 11.341594 4.662743 27 C 4.402966 4.488222 5.190647 11.520687 4.788671 28 C 5.485134 5.063757 6.536611 12.836566 5.635142 29 C 6.175036 5.519183 7.206665 13.918817 6.306762 30 C 5.915152 5.425258 6.682978 13.780654 6.211385 31 C 4.909178 4.872597 5.357294 12.556614 5.437319 32 H 2.098146 2.150840 6.352786 9.612437 1.081002 33 H 3.229708 2.145554 6.158285 12.254424 3.146472 34 H 3.240278 5.024757 1.926589 8.153867 4.379494 35 H 5.091812 6.134264 3.316791 10.937731 6.148442 36 H 6.934153 8.957853 3.345121 7.701198 8.231050 37 H 6.902279 9.100728 4.065603 5.629546 8.100300 38 H 8.074601 10.298505 5.830889 3.486539 9.107501 39 H 6.608399 8.666918 4.894246 3.488627 7.466129 40 H 5.124940 7.217424 2.531497 5.640639 6.215225 41 H 4.196924 4.556765 4.942399 10.723181 4.594481 42 H 7.120807 6.243617 8.279353 14.921380 7.130503 43 H 6.708268 6.092762 7.438248 14.686543 6.977195 44 H 3.264805 3.956937 4.075637 10.947764 4.120873 45 H 2.523656 4.182060 2.755763 9.192102 3.748615 46 H 5.638685 6.963323 3.005681 9.656916 6.667032 47 H 6.640034 7.924735 3.473660 10.551856 7.746002 48 H 6.091839 6.952063 4.187256 11.338804 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799174 2.544831 1.563288 0.000000 15 C 5.896302 3.918947 2.562303 1.535141 0.000000 16 C 5.461467 2.976655 2.526552 1.506891 2.481697 17 C 7.237850 4.808648 4.825714 3.916773 4.665454 18 C 6.683503 4.390950 4.276058 3.673054 4.351104 19 C 10.353727 8.949621 8.925077 8.920536 9.277472 20 C 7.387519 5.362541 5.286351 4.937426 5.489206 21 C 8.365369 6.396196 6.523603 6.143407 6.775229 22 C 9.237224 7.470429 7.587992 7.340627 7.892511 23 C 9.237407 7.659353 7.622358 7.539142 7.942430 24 C 8.361333 6.822358 6.597995 6.600069 6.885410 25 C 7.393829 5.630885 5.346536 5.240365 5.574704 26 C 3.312228 2.515428 1.525467 2.537261 2.998424 27 C 3.733252 3.583270 2.536151 3.621076 3.663086 28 C 4.392394 4.718428 3.805988 4.763872 4.652940 29 C 4.696461 5.075807 4.348174 5.118548 5.093223 30 C 4.363305 4.385910 3.844229 4.417131 4.635796 31 C 3.673410 3.103701 2.557324 3.122600 3.616078 32 H 3.130963 4.462804 5.222108 6.635884 7.636984 33 H 1.080384 2.861606 3.594192 4.875565 5.920568 34 H 4.389698 2.661070 1.930695 2.485967 3.081563 35 H 4.913537 2.739263 2.163947 1.091797 2.153540 36 H 8.161068 5.769768 5.885212 4.952577 5.662033 37 H 8.606980 6.548209 6.812032 6.305738 7.047748 38 H 10.069848 8.328707 8.547213 8.269708 8.869821 39 H 8.610227 7.278840 6.939960 7.076454 7.228437 40 H 6.852085 5.148902 4.634683 4.618821 4.803982 41 H 4.024882 3.829150 2.732845 3.865112 3.816754 42 H 5.526592 6.122712 5.430973 6.168527 6.056242 43 H 5.006313 5.062278 4.689683 5.088594 5.346706 44 H 2.723274 1.089737 2.184723 2.814959 4.226704 45 H 3.298489 1.089316 2.176824 2.736655 4.182306 46 H 6.074390 4.221435 2.782924 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883467 4.244816 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027356 2.501027 3.716680 1.399021 22 C 5.973185 4.402405 3.771831 2.452054 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792442 24 C 5.542013 4.933573 3.763131 2.452425 2.418817 25 C 4.160554 3.753886 2.487070 3.717790 1.398217 26 C 3.869709 6.254551 5.763084 10.292229 6.769293 27 C 4.877804 7.244401 6.563977 10.535786 7.381047 28 C 6.127381 8.531600 7.912613 11.871850 8.758438 29 C 6.575980 8.989111 8.555118 12.914864 9.551435 30 C 5.869779 8.217966 7.963217 12.726324 9.094277 31 C 4.530917 6.860421 6.611953 11.482040 7.765371 32 H 6.779005 7.973433 7.071301 8.866863 7.150454 33 H 5.740639 7.649381 7.230128 11.270841 8.083586 34 H 2.445986 4.195750 3.181162 7.097610 3.785459 35 H 2.120252 4.266507 4.331817 9.798672 5.703144 36 H 3.489728 1.079267 2.204936 6.597063 2.932591 37 H 4.820585 2.742195 2.723909 4.581779 2.158159 38 H 6.859234 5.066604 4.644428 2.672499 3.401540 39 H 6.184054 5.870716 4.631897 2.673261 3.401412 40 H 3.783515 4.021954 2.686502 4.590661 2.147846 41 H 4.900494 7.147469 6.293476 9.781190 6.924265 42 H 7.639224 10.054429 9.630718 13.933062 10.621333 43 H 6.510209 8.773489 8.659132 13.614179 9.865130 44 H 3.389489 5.162167 5.012136 9.861782 6.124734 45 H 2.567883 3.954274 3.546387 8.108483 4.479387 46 H 2.769446 4.792778 4.198946 8.597104 5.102505 47 H 2.685318 4.465097 4.391723 9.445866 5.587008 48 H 3.436883 5.698986 5.407395 10.257737 6.537353 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073290 9.029007 7.928260 6.721064 27 C 8.705561 9.613118 9.370694 8.156619 7.073586 28 C 10.085678 10.994658 10.729913 9.494983 8.434876 29 C 10.841092 11.849033 11.710618 10.531135 9.390517 30 C 10.317581 11.424331 11.447886 10.363319 9.135151 31 C 8.963800 10.093222 10.176058 9.142613 7.883900 32 H 7.917724 8.355796 8.079460 7.322010 6.826653 33 H 9.088028 10.045270 10.103784 9.211378 8.163273 34 H 5.109467 5.999506 5.842550 4.729558 3.542729 35 H 6.797251 8.065733 8.394291 7.543093 6.170718 36 H 2.929110 4.246170 5.260307 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686970 7.420016 6.437873 42 H 11.917877 12.915117 12.748391 11.548520 10.429304 43 H 11.041041 12.199880 12.307093 11.269278 10.008636 44 H 7.079156 8.231542 8.542463 7.773655 6.544809 45 H 5.410651 6.504508 6.799856 6.087481 4.905363 46 H 6.455654 7.444986 7.325098 6.171748 4.940343 47 H 6.781548 7.939897 8.095337 7.133454 5.819776 48 H 7.837403 8.942293 8.944844 7.837714 6.554666 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621140 6.441418 7.202619 7.212406 33 H 3.159425 3.675129 4.079825 4.074783 3.605331 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761893 4.036652 4.988416 5.045193 4.093230 36 H 7.308970 8.319975 9.601903 10.029286 9.214244 37 H 8.332938 9.145100 10.510864 11.152277 10.504643 38 H 10.048679 10.634202 12.017455 12.841766 12.370592 39 H 8.152582 8.197114 9.483140 10.611958 10.585450 40 H 5.907102 6.143079 7.482426 8.487852 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037020 45 H 3.460847 4.488794 5.708104 6.128455 5.422335 46 H 3.319667 3.649355 4.728930 5.434997 5.218829 47 H 4.008402 4.724705 5.634919 5.958559 5.406878 48 H 2.672288 3.194736 3.928173 4.238160 3.852582 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.009999 4.969367 0.000000 35 H 2.826933 7.126640 4.785355 3.487393 0.000000 36 H 7.859437 8.783228 8.577393 5.236176 5.210872 37 H 9.129102 8.378790 9.263266 5.637377 6.806610 38 H 11.024129 9.108246 10.881004 7.021763 8.932110 39 H 9.440376 7.369105 9.486207 5.014728 8.081939 40 H 7.132112 6.466814 7.583357 2.759717 5.632372 41 H 3.363346 5.283847 4.234950 3.181686 4.520640 42 H 3.383818 7.982224 4.839165 6.933179 6.051497 43 H 2.132395 7.998784 4.107302 6.554534 4.561653 44 H 2.797581 5.158135 2.682907 3.643475 2.564173 45 H 4.097904 4.599053 3.786460 2.557933 3.027839 46 H 4.243001 7.410245 6.252569 2.657563 3.060027 47 H 4.430190 8.593112 6.840823 3.887174 2.515057 48 H 3.071192 7.888896 5.748342 3.758147 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744083 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818534 10.104441 7.357850 5.461411 42 H 11.090586 12.234558 13.913018 11.588411 9.506423 43 H 9.720797 11.144209 13.114229 11.544321 9.240889 44 H 6.057853 7.089688 9.035794 8.288283 6.108081 45 H 4.862770 5.513385 7.320658 6.657446 4.598173 46 H 5.800470 6.886178 8.469168 6.398820 4.061268 47 H 5.352182 6.962530 8.868309 7.552990 5.162369 48 H 6.692187 8.111076 9.929711 8.105375 5.719476 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970750 4.510910 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490845 6.388970 6.052353 4.763451 4.409810 47 H 4.893705 6.871956 5.985336 4.911936 4.828101 48 H 3.557463 5.133453 4.547520 4.419067 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724472 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718460686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000032 -0.000018 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 0.000000510 0.000000086 2 9 0.000000393 0.000000856 0.000000461 3 9 -0.000000132 0.000000542 -0.000000010 4 8 -0.000000111 -0.000000034 0.000000022 5 7 0.000000661 0.000000043 0.000000432 6 7 0.000000455 -0.000000289 0.000000150 7 7 0.000000677 -0.000000010 0.000000557 8 7 -0.000000127 -0.000000038 -0.000000440 9 7 -0.000000639 -0.000001750 -0.000001083 10 6 0.000000647 -0.000000970 0.000000543 11 6 0.000000680 -0.000000311 0.000000574 12 6 0.000000396 0.000000026 0.000000370 13 6 0.000000118 0.000000473 0.000000056 14 6 -0.000000162 0.000000362 0.000000278 15 6 -0.000000315 0.000000756 -0.000000084 16 6 -0.000000483 0.000000496 -0.000000250 17 6 -0.000000367 0.000000192 -0.000000078 18 6 -0.000000208 -0.000000245 0.000000077 19 6 -0.000000073 -0.000001705 -0.000000452 20 6 -0.000000162 -0.000000555 -0.000000113 21 6 -0.000000198 -0.000000599 -0.000000450 22 6 -0.000000367 -0.000000969 -0.000000526 23 6 -0.000000476 -0.000001146 -0.000000677 24 6 -0.000000426 -0.000000976 -0.000000839 25 6 -0.000000357 -0.000000725 -0.000000521 26 6 0.000000074 0.000000523 0.000000163 27 6 -0.000000071 0.000000456 0.000000083 28 6 0.000000061 0.000000492 0.000000367 29 6 0.000000088 0.000000977 0.000000181 30 6 0.000000158 0.000001054 0.000000437 31 6 0.000000128 0.000000791 0.000000700 32 1 0.000000771 -0.000000783 0.000000360 33 1 0.000000705 0.000000243 0.000000630 34 1 -0.000000062 -0.000000083 -0.000000160 35 1 -0.000000009 0.000000701 0.000000197 36 1 -0.000000041 0.000000025 -0.000000087 37 1 -0.000000030 -0.000000586 -0.000000226 38 1 -0.000000169 -0.000001186 -0.000000432 39 1 -0.000000508 -0.000001149 -0.000000763 40 1 -0.000000424 -0.000000507 -0.000000544 41 1 -0.000000164 0.000000231 -0.000000097 42 1 0.000000093 0.000001083 0.000000365 43 1 0.000000286 0.000001262 0.000000598 44 1 0.000000476 0.000000358 0.000000456 45 1 0.000000358 0.000000043 0.000000311 46 1 -0.000000555 0.000000466 -0.000000321 47 1 -0.000000531 0.000000815 -0.000000214 48 1 -0.000000389 0.000000840 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000078 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.09D-11 DEPred=-2.87D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.99866971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Quartic linear search produced a step of -0.65297. 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 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 -0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 -0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 -0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 -0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 -0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 -0.00000 -0.00000 0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 -0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 0.00000 2.09520 A60 2.08996 -0.00000 -0.00000 0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 -0.00000 0.00000 3.14221 D1 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26335 -0.00000 0.00001 0.00000 0.00001 1.26336 D6 -0.84484 0.00000 0.00001 0.00000 0.00001 -0.84483 D7 -2.94323 -0.00000 0.00001 0.00000 0.00001 -2.94322 D8 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 0.00000 3.11736 D10 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0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 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 0.000024 0.000004 NO Predicted change in Energy=-2.126404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926583 6.672192 2 9 0 -1.993577 10.817251 2.821836 3 9 0 2.363527 9.382179 -0.058470 4 8 0 1.085028 8.419793 4.465495 5 7 0 1.126396 11.195080 5.090720 6 7 0 2.138372 10.916527 5.943563 7 7 0 2.709330 12.614114 4.570790 8 7 0 -0.491442 7.381728 6.489785 9 7 0 3.767694 4.254655 11.992278 10 6 0 3.059565 11.790682 5.592828 11 6 0 1.488273 12.206420 4.283105 12 6 0 -0.102289 10.427908 5.114148 13 6 0 -0.055355 9.191509 4.177612 14 6 0 -1.350361 8.337800 4.372575 15 6 0 -1.366098 7.115845 3.443471 16 6 0 -1.476987 7.878972 5.802317 17 6 0 -2.193312 7.229883 8.033595 18 6 0 -0.873916 7.013862 7.765436 19 6 0 2.984739 4.723081 11.280295 20 6 0 0.121512 6.431386 8.682718 21 6 0 -0.114408 6.372621 10.060451 22 6 0 0.817947 5.811162 10.914694 23 6 0 2.013826 5.303031 10.398438 24 6 0 2.264758 5.363725 9.025169 25 6 0 1.323241 5.924355 8.178953 26 6 0 0.067493 9.650294 2.727966 27 6 0 1.176729 9.297963 1.963408 28 6 0 1.279845 9.738289 0.655707 29 6 0 0.315424 10.527910 0.056547 30 6 0 -0.796430 10.886770 0.807895 31 6 0 -0.896782 10.445722 2.113912 32 1 0 4.015566 11.841440 6.094874 33 1 0 0.838765 12.610013 3.519900 34 1 0 0.919195 7.979471 5.321639 35 1 0 -2.207800 8.972047 4.139016 36 1 0 -2.743529 7.004403 8.934281 37 1 0 -1.027635 6.783526 10.475233 38 1 0 0.628492 5.771639 11.980926 39 1 0 3.192431 4.969910 8.626569 40 1 0 1.512510 5.966292 7.113625 41 1 0 1.953110 8.681987 2.395787 42 1 0 0.435085 10.851233 -0.970227 43 1 0 -1.586108 11.502926 0.395116 44 1 0 -0.929098 11.081867 4.838014 45 1 0 -0.242576 10.104485 6.144840 46 1 0 -0.482462 6.499391 3.616571 47 1 0 -2.255734 6.510062 3.627325 48 1 0 -1.374946 7.425215 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649284 4.234056 4.798647 0.000000 5 N 5.479509 3.876186 5.597433 2.845143 0.000000 6 N 5.970048 5.179578 6.199138 3.086729 1.352416 7 N 7.663380 5.329624 5.656415 4.499086 2.188530 8 N 2.551466 5.245291 7.418375 2.767776 4.372235 9 N 9.342498 12.663211 13.171322 9.010967 10.137922 10 C 7.248508 5.844673 6.182437 4.066026 2.084225 11 C 6.630740 4.023478 5.252779 3.812404 1.343877 12 C 4.117064 2.997207 5.824927 2.421363 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994361 5.875190 2.438540 3.848910 15 C 3.698396 3.805334 5.595531 2.958519 5.056295 16 C 1.734963 4.217062 7.166450 2.939983 4.275576 17 C 1.718592 6.330208 9.533030 4.989462 5.950106 18 C 2.540229 6.337080 8.792239 4.087017 5.351443 19 C 8.188027 11.552838 12.274392 7.982235 9.146095 20 C 3.985085 7.619668 9.494323 4.760997 6.050209 21 C 4.700176 8.699629 10.843900 6.077259 7.035192 22 C 6.072747 9.922697 11.642650 6.961928 7.937278 23 C 6.758696 10.191702 11.229812 6.765846 7.979702 24 C 6.291634 9.292777 9.933289 5.614440 7.126041 25 C 4.977399 7.977493 8.994102 4.480370 6.111994 26 C 5.272503 2.370360 3.620481 2.359772 3.015004 27 C 6.427275 3.618835 2.345969 2.653307 3.658096 28 C 7.589746 4.070819 1.345819 4.036196 4.670667 29 C 7.834293 3.614143 2.349607 4.947249 5.142537 30 C 6.921646 2.343918 3.605512 4.796239 4.704775 31 C 5.608281 1.357258 4.059555 3.682649 3.676435 32 H 8.034958 6.918926 6.829410 4.790678 3.126245 33 H 6.814275 3.423952 5.054556 4.302644 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230542 35 H 2.846439 2.277198 6.219657 3.354741 4.118796 36 H 2.454006 7.243081 10.611570 6.052373 6.878303 37 H 4.423931 8.705082 11.367140 6.577055 7.286607 38 H 6.769689 10.780648 12.688318 7.981406 8.782742 39 H 7.115332 9.735553 9.776763 5.801497 7.451407 40 H 4.919007 7.365045 7.989459 3.635243 5.619738 41 H 6.570229 4.507461 2.584973 2.259647 3.776474 42 H 8.865946 4.503254 2.590041 5.990110 6.109928 43 H 7.357141 2.554438 4.505876 5.762696 5.431496 44 H 4.185145 2.295236 6.140511 3.358886 2.074062 45 H 3.535599 3.823140 6.767168 2.724137 2.043196 46 H 4.195028 4.643165 5.469557 2.620236 5.177937 47 H 3.434895 4.389694 6.570518 3.938311 5.960681 48 H 4.593037 3.474055 4.882157 3.364392 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426924 0.000000 9 N 9.144517 11.228499 7.628647 0.000000 10 C 1.317482 1.358406 5.731758 9.911918 0.000000 11 C 2.200812 1.319075 5.662717 11.307417 2.087384 12 C 2.438696 3.602768 3.364971 10.019705 3.476148 13 C 3.302531 4.417273 2.968438 10.002862 4.296657 14 C 4.614011 5.899767 2.476771 10.046215 5.732265 15 C 5.742556 6.936204 3.180526 10.374215 6.786776 16 C 4.724141 6.439214 1.300447 8.885829 5.993802 17 C 6.059955 8.063303 2.302774 7.749628 7.372309 18 C 5.255844 7.376194 1.381628 6.857402 6.558240 19 C 8.219235 10.361550 6.488546 1.157307 9.072149 20 C 5.629137 7.863262 2.467350 5.383864 6.848477 21 C 6.532293 8.778730 3.729625 4.825811 7.706435 22 C 7.247096 9.492239 4.874525 3.504984 8.312747 23 C 7.167479 9.375348 5.086739 2.591423 8.141074 24 C 6.351840 8.520991 4.254074 3.506078 7.329288 25 C 5.530206 7.726122 2.875812 4.827494 6.642037 26 C 4.028889 4.377161 4.428327 11.341600 4.662745 27 C 4.402969 4.488225 5.190649 11.520690 4.788675 28 C 5.485138 5.063761 6.536612 12.836568 5.635147 29 C 6.175040 5.519186 7.206667 13.918821 6.306767 30 C 5.915153 5.425261 6.682980 13.780661 6.211388 31 C 4.909179 4.872598 5.357296 12.556622 5.437320 32 H 2.098146 2.150840 6.352803 9.612498 1.081002 33 H 3.229708 2.145554 6.158298 12.254462 3.146472 34 H 3.240290 5.024767 1.926592 8.153871 4.379504 35 H 5.091817 6.134268 3.316793 10.937735 6.148447 36 H 6.934123 8.957822 3.345121 7.701200 8.231019 37 H 6.902270 9.100721 4.065605 5.629547 8.100290 38 H 8.074612 10.298518 5.830890 3.486539 9.107513 39 H 6.608465 8.666982 4.894244 3.488627 7.466202 40 H 5.124995 7.217474 2.531493 5.640639 6.215281 41 H 4.196928 4.556768 4.942401 10.723182 4.594486 42 H 7.120811 6.243622 8.279354 14.921383 7.130508 43 H 6.708269 6.092765 7.438250 14.686551 6.977198 44 H 3.264804 3.956937 4.075650 10.947793 4.120873 45 H 2.523655 4.182059 2.755781 9.192133 3.748614 46 H 5.638683 6.963326 3.005654 9.656869 6.667031 47 H 6.640034 7.924736 3.473644 10.551824 7.746002 48 H 6.091833 6.952060 4.187238 11.338767 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544832 1.563289 0.000000 15 C 5.896302 3.918947 2.562302 1.535141 0.000000 16 C 5.461463 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808629 4.825706 3.916773 4.665461 18 C 6.683504 4.390950 4.276058 3.673052 4.351095 19 C 10.353766 8.949646 8.925085 8.920532 9.277442 20 C 7.387534 5.362552 5.286355 4.937424 5.489187 21 C 8.365376 6.396202 6.523604 6.143406 6.775215 22 C 9.237241 7.470442 7.587995 7.340625 7.892491 23 C 9.237440 7.659375 7.622365 7.539138 7.942402 24 C 8.361374 6.822386 6.598005 6.600064 6.885376 25 C 7.393863 5.630910 5.346546 5.240360 5.574673 26 C 3.312228 2.515428 1.525467 2.537261 2.998427 27 C 3.733253 3.583270 2.536151 3.621076 3.663086 28 C 4.392395 4.718429 3.805988 4.763871 4.652941 29 C 4.696463 5.075807 4.348174 5.118547 5.093227 30 C 4.363305 4.385910 3.844229 4.417130 4.635802 31 C 3.673410 3.103700 2.557324 3.122600 3.616085 32 H 3.130963 4.462805 5.222109 6.635886 7.636982 33 H 1.080384 2.861607 3.594190 4.875565 5.920570 34 H 4.389705 2.661077 1.930696 2.485963 3.081547 35 H 4.913541 2.739268 2.163948 1.091797 2.153539 36 H 8.161040 5.769744 5.885203 4.952577 5.662043 37 H 8.606975 6.548207 6.812029 6.305739 7.047742 38 H 10.069860 8.328717 8.547215 8.269707 8.869804 39 H 8.610279 7.278875 6.939974 7.076447 7.228398 40 H 6.852126 5.148932 4.634695 4.618813 4.803945 41 H 4.024882 3.829151 2.732846 3.865111 3.816750 42 H 5.526593 6.122712 5.430972 6.168526 6.056246 43 H 5.006314 5.062277 4.689683 5.088594 5.346714 44 H 2.723275 1.089737 2.184722 2.814960 4.226707 45 H 3.298489 1.089316 2.176825 2.736657 4.182305 46 H 6.074393 4.221435 2.782928 2.168995 1.091234 47 H 6.848075 4.711421 3.512070 2.171571 1.091891 48 H 5.883465 4.244815 2.833994 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292235 6.769296 27 C 4.877804 7.244398 6.563977 10.535789 7.381048 28 C 6.127380 8.531597 7.912612 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217959 7.963215 12.726331 9.094279 31 C 4.530914 6.860412 6.611952 11.482047 7.765374 32 H 6.779003 7.973410 7.071303 8.866918 7.150474 33 H 5.740635 7.649362 7.230129 11.270876 8.083599 34 H 2.445985 4.195746 3.181162 7.097614 3.785461 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932591 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401413 40 H 3.783512 4.021955 2.686501 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781191 6.924266 42 H 7.639222 10.054425 9.630717 13.933065 10.621334 43 H 6.510206 8.773480 8.659130 13.614187 9.865132 44 H 3.389484 5.162147 5.012136 9.861809 6.124746 45 H 2.567879 3.954251 3.546389 8.108512 4.479402 46 H 2.769442 4.792778 4.198927 8.597059 5.102475 47 H 2.685322 4.465115 4.391719 9.445836 5.586992 48 H 3.436883 5.698994 5.407386 10.257703 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073292 9.029012 7.928267 6.721070 27 C 8.705559 9.613117 9.370697 8.156624 7.073592 28 C 10.085676 10.994657 10.729914 9.494986 8.434880 29 C 10.841092 11.849033 11.710621 10.531139 9.390521 30 C 10.317582 11.424333 11.447891 10.363325 9.135156 31 C 8.963801 10.093225 10.176064 9.142620 7.883906 32 H 7.917731 8.355817 8.079506 7.322072 6.826704 33 H 9.088036 10.045286 10.103813 9.211413 8.163303 34 H 5.109465 5.999506 5.842554 4.729566 3.542738 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929109 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267701 9.061015 8.686971 7.420020 6.437878 42 H 11.917876 12.915117 12.748393 11.548524 10.429307 43 H 11.041043 12.199884 12.307099 11.269285 10.008640 44 H 7.079164 8.231557 8.542486 7.773682 6.544832 45 H 5.410660 6.504524 6.799883 6.087514 4.905393 46 H 6.455627 7.444952 7.325056 6.171700 4.940299 47 H 6.781539 7.939881 8.095310 7.133419 5.819745 48 H 7.837388 8.942272 8.944813 7.837677 6.554633 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621146 6.441425 7.202624 7.212410 33 H 3.159423 3.675127 4.079822 4.074782 3.605329 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761890 4.036648 4.988410 5.045188 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214235 37 H 8.332935 9.145096 10.510860 11.152275 10.504642 38 H 10.048680 10.634200 12.017453 12.841766 12.370595 39 H 8.152592 8.197122 9.483146 10.611965 10.585458 40 H 5.907110 6.143087 7.482432 8.487857 8.324935 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971733 4.037019 45 H 3.460847 4.488795 5.708104 6.128456 5.422335 46 H 3.319678 3.649366 4.728943 5.435013 5.218845 47 H 4.008402 4.724703 5.634916 5.958558 5.406878 48 H 2.672286 3.194726 3.928167 4.238162 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010011 4.969372 0.000000 35 H 2.826930 7.126646 4.785359 3.487392 0.000000 36 H 7.859426 8.783195 8.577367 5.236171 5.210873 37 H 9.129101 8.378778 9.263264 5.637372 6.806619 38 H 11.024132 9.108258 10.881018 7.021761 8.932118 39 H 9.440385 7.369189 9.486252 5.014740 8.081938 40 H 7.132118 6.466877 7.583391 2.759732 5.632368 41 H 3.363347 5.283854 4.234948 3.181685 4.520636 42 H 3.383818 7.982231 4.839163 6.933179 6.051491 43 H 2.132395 7.998786 4.107301 6.554534 4.561648 44 H 2.797580 5.158135 2.682908 3.643480 2.564180 45 H 4.097903 4.599052 3.786460 2.557941 3.027847 46 H 4.243015 7.410244 6.252574 2.657543 3.060027 47 H 4.430191 8.593113 6.840823 3.887163 2.515053 48 H 3.071201 7.888889 5.748343 3.758127 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818528 10.104436 7.357858 5.461421 42 H 11.090581 12.234555 13.913018 11.588417 9.506427 43 H 9.720786 11.144209 13.114233 11.544329 9.240893 44 H 6.057828 7.089689 9.035807 8.288315 6.108106 45 H 4.862741 5.513383 7.320670 6.657485 4.598208 46 H 5.800474 6.886159 8.469137 6.398767 4.061218 47 H 5.352205 6.962532 8.868297 7.552947 5.162328 48 H 6.692198 8.111070 9.929693 8.105330 5.719436 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970750 4.510908 0.000000 45 H 4.571645 7.186170 6.067953 1.770419 0.000000 46 H 3.490852 6.388986 6.052369 4.763454 4.409807 47 H 4.893701 6.871955 5.985337 4.911937 4.828102 48 H 3.557447 5.133455 4.547532 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724470 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717141195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000036 0.000012 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000411 0.000000098 2 9 0.000000326 0.000000923 0.000000521 3 9 -0.000000133 0.000000529 0.000000036 4 8 -0.000000068 -0.000000010 -0.000000060 5 7 0.000000584 -0.000000036 0.000000431 6 7 0.000000447 -0.000000501 0.000000242 7 7 0.000000766 -0.000000288 0.000000573 8 7 -0.000000141 0.000000092 -0.000000308 9 7 -0.000000507 -0.000001804 -0.000000945 10 6 0.000000698 -0.000000530 0.000000386 11 6 0.000000617 -0.000000111 0.000000579 12 6 0.000000436 0.000000217 0.000000326 13 6 -0.000000028 0.000000144 0.000000113 14 6 -0.000000117 0.000000526 0.000000037 15 6 -0.000000480 0.000000686 -0.000000148 16 6 -0.000000061 0.000000256 0.000000021 17 6 -0.000000162 0.000000121 -0.000000068 18 6 -0.000000235 -0.000000180 -0.000000098 19 6 -0.000000378 -0.000001562 -0.000000742 20 6 -0.000000203 -0.000000521 -0.000000306 21 6 -0.000000202 -0.000000692 -0.000000316 22 6 -0.000000334 -0.000000990 -0.000000486 23 6 -0.000000318 -0.000001204 -0.000000668 24 6 -0.000000391 -0.000001018 -0.000000658 25 6 -0.000000390 -0.000000620 -0.000000534 26 6 0.000000115 0.000000531 0.000000196 27 6 -0.000000050 0.000000428 0.000000107 28 6 -0.000000028 0.000000636 0.000000123 29 6 0.000000101 0.000000912 0.000000358 30 6 0.000000180 0.000001014 0.000000498 31 6 0.000000169 0.000000832 0.000000364 32 1 0.000000724 -0.000000862 0.000000369 33 1 0.000000721 0.000000241 0.000000699 34 1 -0.000000093 -0.000000064 -0.000000114 35 1 0.000000088 0.000000786 0.000000263 36 1 -0.000000104 0.000000048 -0.000000081 37 1 -0.000000045 -0.000000595 -0.000000234 38 1 -0.000000184 -0.000001182 -0.000000469 39 1 -0.000000535 -0.000001109 -0.000000774 40 1 -0.000000417 -0.000000513 -0.000000512 41 1 -0.000000138 0.000000192 -0.000000064 42 1 0.000000104 0.000001077 0.000000382 43 1 0.000000320 0.000001246 0.000000618 44 1 0.000000463 0.000000363 0.000000513 45 1 0.000000348 -0.000000016 0.000000311 46 1 -0.000000500 0.000000484 -0.000000304 47 1 -0.000000498 0.000000841 -0.000000182 48 1 -0.000000409 0.000000871 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 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 0.000000029 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.05D-11 DEPred=-2.13D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.36541796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 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1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.548843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926575 6.672190 2 9 0 -1.993573 10.817252 2.821837 3 9 0 2.363528 9.382173 -0.058470 4 8 0 1.085027 8.419787 4.465494 5 7 0 1.126402 11.195079 5.090716 6 7 0 2.138383 10.916522 5.943551 7 7 0 2.709329 12.614120 4.570786 8 7 0 -0.491441 7.381732 6.489787 9 7 0 3.767694 4.254657 11.992281 10 6 0 3.059572 11.790682 5.592816 11 6 0 1.488271 12.206425 4.283106 12 6 0 -0.102283 10.427907 5.114149 13 6 0 -0.055354 9.191507 4.177612 14 6 0 -1.350363 8.337803 4.372578 15 6 0 -1.366109 7.115850 3.443470 16 6 0 -1.476988 7.878973 5.802319 17 6 0 -2.193314 7.229876 8.033594 18 6 0 -0.873917 7.013861 7.765437 19 6 0 2.984739 4.723083 11.280298 20 6 0 0.121512 6.431386 8.682719 21 6 0 -0.114415 6.372607 10.060451 22 6 0 0.817939 5.811149 10.914694 23 6 0 2.013826 5.303033 10.398441 24 6 0 2.264766 5.363742 9.025174 25 6 0 1.323248 5.924372 8.178957 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176730 9.297960 1.963408 28 6 0 1.279846 9.738284 0.655707 29 6 0 0.315426 10.527907 0.056547 30 6 0 -0.796428 10.886769 0.807895 31 6 0 -0.896780 10.445722 2.113913 32 1 0 4.015576 11.841438 6.094857 33 1 0 0.838757 12.610022 3.519908 34 1 0 0.919196 7.979469 5.321641 35 1 0 -2.207799 8.972055 4.139022 36 1 0 -2.743532 7.004393 8.934279 37 1 0 -1.027649 6.783499 10.475231 38 1 0 0.628479 5.771614 11.980925 39 1 0 3.192445 4.969940 8.626575 40 1 0 1.512523 5.966319 7.113630 41 1 0 1.953110 8.681982 2.395787 42 1 0 0.435087 10.851230 -0.970227 43 1 0 -1.586104 11.502926 0.395116 44 1 0 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6.330211 9.533031 4.989463 5.950115 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552838 12.274392 7.982235 9.146096 20 C 3.985085 7.619668 9.494323 4.760996 6.050211 21 C 4.700175 8.699634 10.843903 6.077264 7.035205 22 C 6.072747 9.922701 11.642653 6.961932 7.937289 23 C 6.758697 10.191702 11.229811 6.765846 7.979703 24 C 6.291634 9.292772 9.933284 5.614434 7.126031 25 C 4.977399 7.977488 8.994097 4.480363 6.111983 26 C 5.272506 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142534 30 C 6.921649 2.343918 3.605512 4.796239 4.704773 31 C 5.608285 1.357258 4.059555 3.682649 3.676433 32 H 8.034974 6.918923 6.829398 4.790682 3.126245 33 H 6.814280 3.423948 5.054574 4.302656 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230543 35 H 2.846439 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243085 10.611571 6.052375 6.878314 37 H 4.423931 8.705091 11.367147 6.577064 7.286629 38 H 6.769689 10.780655 12.688324 7.981413 8.782760 39 H 7.115333 9.735545 9.776754 5.801487 7.451388 40 H 4.919008 7.365036 7.989449 3.635228 5.619715 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357144 2.554438 4.505876 5.762696 5.431493 44 H 4.185153 2.295238 6.140512 3.358886 2.074062 45 H 3.535611 3.823142 6.767166 2.724136 2.043197 46 H 4.195024 4.643158 5.469553 2.620238 5.177940 47 H 3.434883 4.389690 6.570523 3.938312 5.960682 48 H 4.593029 3.474046 4.882165 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426926 0.000000 9 N 9.144519 11.228506 7.628648 0.000000 10 C 1.317482 1.358406 5.731762 9.911925 0.000000 11 C 2.200812 1.319075 5.662718 11.307421 2.087384 12 C 2.438696 3.602768 3.364968 10.019702 3.476148 13 C 3.302529 4.417277 2.968436 10.002861 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936210 3.180532 10.374224 6.786781 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059970 8.063314 2.302774 7.749628 7.372324 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219238 10.361557 6.488547 1.157307 9.072155 20 C 5.629143 7.863268 2.467351 5.383864 6.848485 21 C 6.532314 8.778749 3.729627 4.825811 7.706457 22 C 7.247114 9.492256 4.874526 3.504984 8.312768 23 C 7.167483 9.375354 5.086740 2.591423 8.141081 24 C 6.351829 8.520985 4.254074 3.506079 7.329280 25 C 5.530194 7.726115 2.875811 4.827494 6.642028 26 C 4.028884 4.377163 4.428326 11.341600 4.662742 27 C 4.402960 4.488229 5.190649 11.520690 4.788671 28 C 5.485128 5.063763 6.536612 12.836568 5.635141 29 C 6.175031 5.519185 7.206666 13.918820 6.306759 30 C 5.915147 5.425258 6.682979 13.780661 6.211382 31 C 4.909175 4.872597 5.357295 12.556622 5.437316 32 H 2.098146 2.150840 6.352807 9.612507 1.081002 33 H 3.229708 2.145554 6.158298 12.254464 3.146472 34 H 3.240288 5.024773 1.926591 8.153871 4.379508 35 H 5.091815 6.134265 3.316792 10.937734 6.148445 36 H 6.934140 8.957835 3.345121 7.701200 8.231036 37 H 6.902301 9.100748 4.065607 5.629547 8.100323 38 H 8.074637 10.298543 5.830891 3.486539 9.107542 39 H 6.608442 8.666967 4.894244 3.488627 7.466182 40 H 5.124968 7.217455 2.531491 5.640639 6.215258 41 H 4.196919 4.556775 4.942400 10.723181 4.594483 42 H 7.120801 6.243620 8.279353 14.921383 7.130500 43 H 6.708264 6.092760 7.438249 14.686551 6.977191 44 H 3.264805 3.956934 4.075645 10.947789 4.120872 45 H 2.523658 4.182059 2.755777 9.192128 3.748616 46 H 5.638686 6.963334 3.005663 9.656883 6.667037 47 H 6.640035 7.924740 3.473648 10.551831 7.746006 48 H 6.091835 6.952066 4.187244 11.338778 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976652 2.526551 1.506891 2.481697 17 C 7.237836 4.808635 4.825709 3.916773 4.665459 18 C 6.683509 4.390952 4.276058 3.673053 4.351098 19 C 10.353769 8.949644 8.925085 8.920533 9.277450 20 C 7.387537 5.362551 5.286354 4.937425 5.489193 21 C 8.365390 6.396210 6.523609 6.143408 6.775218 22 C 9.237254 7.470447 7.587999 7.340627 7.892496 23 C 9.237443 7.659373 7.622365 7.539139 7.942410 24 C 8.361367 6.822375 6.597999 6.600064 6.885386 25 C 7.393855 5.630898 5.346539 5.240360 5.574683 26 C 3.312232 2.515428 1.525467 2.537261 2.998426 27 C 3.733260 3.583270 2.536151 3.621077 3.663088 28 C 4.392401 4.718428 3.805988 4.763872 4.652942 29 C 4.696465 5.075807 4.348174 5.118548 5.093225 30 C 4.363305 4.385911 3.844229 4.417130 4.635798 31 C 3.673410 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389710 2.661075 1.930695 2.485965 3.081555 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161048 5.769752 5.885206 4.952577 5.662040 37 H 8.606997 6.548222 6.812038 6.305742 7.047742 38 H 10.069879 8.328727 8.547221 8.269709 8.869808 39 H 8.610265 7.278858 6.939964 7.076447 7.228410 40 H 6.852108 5.148912 4.634682 4.618812 4.803959 41 H 4.024891 3.829149 2.732845 3.865112 3.816755 42 H 5.526596 6.122712 5.430972 6.168526 6.056244 43 H 5.006312 5.062278 4.689683 5.088593 5.346708 44 H 2.723271 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074399 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254547 5.763084 10.292235 6.769295 27 C 4.877804 7.244399 6.563977 10.535789 7.381048 28 C 6.127380 8.531598 7.912613 11.871851 8.758439 29 C 6.575979 8.989108 8.555118 12.914868 9.551436 30 C 5.869776 8.217961 7.963216 12.726330 9.094279 31 C 4.530914 6.860415 6.611952 11.482047 7.765374 32 H 6.779009 7.973426 7.071314 8.866927 7.150484 33 H 5.740636 7.649365 7.230131 11.270878 8.083601 34 H 2.445986 4.195747 3.181162 7.097614 3.785461 35 H 2.120253 4.266508 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781190 6.924265 42 H 7.639223 10.054426 9.630717 13.933064 10.621333 43 H 6.510206 8.773483 8.659130 13.614186 9.865132 44 H 3.389483 5.162151 5.012135 9.861805 6.124743 45 H 2.567881 3.954260 3.546390 8.108508 4.479400 46 H 2.769444 4.792779 4.198934 8.597073 5.102485 47 H 2.685320 4.465108 4.391719 9.445842 5.586995 48 H 3.436883 5.698992 5.407389 10.257713 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029012 7.928262 6.721064 27 C 8.705564 9.613121 9.370696 8.156618 7.073586 28 C 10.085681 10.994661 10.729914 9.494981 8.434875 29 C 10.841096 11.849037 11.710620 10.531134 9.390516 30 C 10.317586 11.424337 11.447891 10.363320 9.135150 31 C 8.963806 10.093229 10.176064 9.142615 7.883901 32 H 7.917757 8.355842 8.079516 7.322065 6.826696 33 H 9.088046 10.045295 10.103815 9.211407 8.163295 34 H 5.109469 5.999509 5.842553 4.729561 3.542731 35 H 6.797257 8.065739 8.394293 7.543092 6.170716 36 H 2.929107 4.246169 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686970 7.420014 6.437872 42 H 11.917880 12.915120 12.748393 11.548519 10.429302 43 H 11.041047 12.199888 12.307098 11.269280 10.008635 44 H 7.079169 8.231560 8.542482 7.773671 6.544820 45 H 5.410668 6.504529 6.799879 6.087501 4.905379 46 H 6.455634 7.444961 7.325069 6.171716 4.940314 47 H 6.781537 7.939881 8.095315 7.133430 5.819755 48 H 7.837392 8.942278 8.944823 7.837689 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441415 7.202615 7.212402 33 H 3.159433 3.675142 4.079838 4.074794 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308965 8.319972 9.601900 10.029282 9.214238 37 H 8.332944 9.145104 10.510868 11.152283 10.504650 38 H 10.048686 10.634206 12.017459 12.841772 12.370601 39 H 8.152583 8.197113 9.483137 10.611956 10.585449 40 H 5.907099 6.143075 7.482422 8.487847 8.324925 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728939 5.435006 5.218836 47 H 4.008403 4.724706 5.634919 5.958559 5.406876 48 H 2.672288 3.194733 3.928172 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010014 4.969379 0.000000 35 H 2.826930 7.126644 4.785354 3.487393 0.000000 36 H 7.859430 8.783215 8.577371 5.236173 5.210872 37 H 9.129110 8.378815 9.263280 5.637379 6.806620 38 H 11.024138 9.108292 10.881032 7.021767 8.932118 39 H 9.440377 7.369167 9.486240 5.014730 8.081936 40 H 7.132108 6.466854 7.583376 2.759717 5.632365 41 H 3.363346 5.283848 4.234965 3.181685 4.520639 42 H 3.383818 7.982219 4.839175 6.933179 6.051494 43 H 2.132395 7.998779 4.107303 6.554534 4.561649 44 H 2.797582 5.158135 2.682902 3.643478 2.564173 45 H 4.097904 4.599054 3.786457 2.557937 3.027844 46 H 4.243008 7.410251 6.252581 2.657552 3.060027 47 H 4.430189 8.593117 6.840826 3.887168 2.515055 48 H 3.071195 7.888894 5.748349 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818536 10.104443 7.357848 5.461409 42 H 11.090582 12.234564 13.913024 11.588408 9.506417 43 H 9.720789 11.144217 13.114239 11.544321 9.240884 44 H 6.057833 7.089701 9.035815 8.288299 6.108087 45 H 4.862751 5.513399 7.320680 6.657466 4.598185 46 H 5.800474 6.886163 8.469144 6.398786 4.061237 47 H 5.352197 6.962525 8.868294 7.552962 5.162345 48 H 6.692194 8.111071 9.929697 8.105345 5.719451 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490853 6.388979 6.052360 4.763451 4.409809 47 H 4.893706 6.871955 5.985334 4.911934 4.828102 48 H 3.557458 5.133454 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714000618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000002 -0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1292 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000499 0.000000085 2 9 0.000000325 0.000000919 0.000000500 3 9 -0.000000110 0.000000524 0.000000003 4 8 -0.000000088 0.000000010 -0.000000038 5 7 0.000000562 -0.000000118 0.000000398 6 7 0.000000445 -0.000000353 0.000000409 7 7 0.000000833 -0.000000278 0.000000553 8 7 -0.000000134 -0.000000087 -0.000000212 9 7 -0.000000517 -0.000001790 -0.000000952 10 6 0.000000633 -0.000000666 0.000000366 11 6 0.000000654 -0.000000083 0.000000533 12 6 0.000000348 0.000000091 0.000000343 13 6 0.000000068 0.000000351 0.000000083 14 6 -0.000000139 0.000000461 0.000000117 15 6 -0.000000396 0.000000730 -0.000000139 16 6 -0.000000205 0.000000398 -0.000000075 17 6 -0.000000118 0.000000083 -0.000000135 18 6 -0.000000205 -0.000000160 0.000000002 19 6 -0.000000326 -0.000001599 -0.000000705 20 6 -0.000000221 -0.000000511 -0.000000342 21 6 -0.000000160 -0.000000662 -0.000000385 22 6 -0.000000252 -0.000000986 -0.000000457 23 6 -0.000000451 -0.000001136 -0.000000680 24 6 -0.000000437 -0.000001034 -0.000000724 25 6 -0.000000396 -0.000000683 -0.000000495 26 6 0.000000088 0.000000507 0.000000199 27 6 -0.000000079 0.000000451 0.000000109 28 6 -0.000000048 0.000000620 0.000000225 29 6 0.000000098 0.000000932 0.000000308 30 6 0.000000191 0.000001028 0.000000467 31 6 0.000000233 0.000000792 0.000000468 32 1 0.000000700 -0.000000842 0.000000351 33 1 0.000000717 0.000000227 0.000000639 34 1 -0.000000117 -0.000000090 -0.000000160 35 1 0.000000032 0.000000733 0.000000228 36 1 -0.000000093 0.000000045 -0.000000075 37 1 -0.000000041 -0.000000542 -0.000000209 38 1 -0.000000153 -0.000001139 -0.000000476 39 1 -0.000000543 -0.000001160 -0.000000767 40 1 -0.000000434 -0.000000549 -0.000000507 41 1 -0.000000146 0.000000202 -0.000000083 42 1 0.000000095 0.000001077 0.000000384 43 1 0.000000305 0.000001249 0.000000605 44 1 0.000000492 0.000000368 0.000000519 45 1 0.000000372 0.000000006 0.000000296 46 1 -0.000000510 0.000000471 -0.000000296 47 1 -0.000000506 0.000000835 -0.000000196 48 1 -0.000000399 0.000000860 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000064 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -2.50D-11 DEPred=-4.55D-12 R= 5.50D+00 Trust test= 5.50D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.04381879D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.272872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926606 6.672201 2 9 0 -1.993583 10.817235 2.821822 3 9 0 2.363548 9.382191 -0.058456 4 8 0 1.085030 8.419803 4.465503 5 7 0 1.126380 11.195091 5.090722 6 7 0 2.138348 10.916550 5.943578 7 7 0 2.709312 12.614128 4.570795 8 7 0 -0.491440 7.381724 6.489783 9 7 0 3.767690 4.254618 11.992261 10 6 0 3.059540 11.790707 5.592844 11 6 0 1.488259 12.206426 4.283102 12 6 0 -0.102302 10.427913 5.114145 13 6 0 -0.055357 9.191512 4.177612 14 6 0 -1.350359 8.337796 4.372575 15 6 0 -1.366088 7.115838 3.443474 16 6 0 -1.476984 7.878974 5.802318 17 6 0 -2.193303 7.229906 8.033604 18 6 0 -0.873911 7.013869 7.765438 19 6 0 2.984737 4.723052 11.280282 20 6 0 0.121516 6.431386 8.682717 21 6 0 -0.114384 6.372655 10.060455 22 6 0 0.817969 5.811187 10.914694 23 6 0 2.013825 5.303013 10.398429 24 6 0 2.264738 5.363674 9.025155 25 6 0 1.323223 5.924314 8.178943 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176738 9.297970 1.963415 28 6 0 1.279859 9.738293 0.655713 29 6 0 0.315435 10.527905 0.056546 30 6 0 -0.796427 10.886758 0.807887 31 6 0 -0.896782 10.445713 2.113905 32 1 0 4.015537 11.841473 6.094899 33 1 0 0.838757 12.610009 3.519887 34 1 0 0.919195 7.979477 5.321644 35 1 0 -2.207800 8.972039 4.139012 36 1 0 -2.743517 7.004437 8.934295 37 1 0 -1.027594 6.783594 10.475243 38 1 0 0.628531 5.771690 11.980930 39 1 0 3.192394 4.969825 8.626547 40 1 0 1.512476 5.966225 7.113610 41 1 0 1.953122 8.682000 2.395799 42 1 0 0.435099 10.851227 -0.970228 43 1 0 -1.586107 11.502906 0.395102 44 1 0 -0.929113 11.081867 4.838004 45 1 0 -0.242592 10.104493 6.144837 46 1 0 -0.482448 6.499391 3.616576 47 1 0 -2.255720 6.510051 3.627330 48 1 0 -1.374937 7.425205 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798646 0.000000 5 N 5.479486 3.876190 5.597431 2.845143 0.000000 6 N 5.970020 5.179583 6.199144 3.086735 1.352415 7 N 7.663356 5.329630 5.656408 4.499083 2.188530 8 N 2.551467 5.245294 7.418373 2.767775 4.372241 9 N 9.342497 12.663221 13.171310 9.010966 10.137945 10 C 7.248481 5.844678 6.182439 4.066028 2.084225 11 C 6.630719 4.023483 5.252767 3.812398 1.343877 12 C 4.117044 2.997209 5.824925 2.421363 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994360 5.875194 2.438541 3.848910 15 C 3.698409 3.805330 5.595538 2.958521 5.056295 16 C 1.734963 4.217062 7.166451 2.939981 4.275571 17 C 1.718592 6.330205 9.533030 4.989456 5.950088 18 C 2.540229 6.337081 8.792236 4.087013 5.351438 19 C 8.188027 11.552847 12.274381 7.982234 9.146116 20 C 3.985085 7.619673 9.494318 4.760993 6.050213 21 C 4.700178 8.699626 10.843884 6.077244 7.035171 22 C 6.072749 9.922697 11.642633 6.961915 7.937266 23 C 6.758696 10.191710 11.229802 6.765845 7.979719 24 C 6.291632 9.292792 9.933289 5.614451 7.126083 25 C 4.977396 7.977507 8.994105 4.480384 6.112034 26 C 5.272499 2.370360 3.620481 2.359771 3.015005 27 C 6.427274 3.618835 2.345969 2.653306 3.658095 28 C 7.589747 4.070819 1.345819 4.036195 4.670666 29 C 7.834293 3.614143 2.349607 4.947249 5.142537 30 C 6.921644 2.343918 3.605512 4.796239 4.704777 31 C 5.608277 1.357258 4.059555 3.682649 3.676437 32 H 8.034929 6.918932 6.829415 4.790681 3.126245 33 H 6.814258 3.423958 5.054537 4.302635 2.133598 34 H 4.124313 4.773496 5.744496 0.976917 3.230546 35 H 2.846437 2.277197 6.219661 3.354741 4.118794 36 H 2.454007 7.243077 10.611569 6.052366 6.878280 37 H 4.423935 8.705070 11.367117 6.577031 7.286561 38 H 6.769692 10.780643 12.688295 7.981387 8.782716 39 H 7.115329 9.735574 9.776771 5.801519 7.451471 40 H 4.919002 7.365066 7.989473 3.635275 5.619803 41 H 6.570228 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109928 43 H 7.357139 2.554438 4.505876 5.762696 5.431499 44 H 4.185125 2.295238 6.140508 3.358886 2.074062 45 H 3.535572 3.823140 6.767166 2.724138 2.043196 46 H 4.195043 4.643161 5.469560 2.620237 5.177937 47 H 3.434915 4.389692 6.570528 3.938311 5.960681 48 H 4.593047 3.474049 4.882169 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439496 6.426927 0.000000 9 N 9.144543 11.228523 7.628646 0.000000 10 C 1.317482 1.358406 5.731762 9.911945 0.000000 11 C 2.200812 1.319075 5.662721 11.307440 2.087384 12 C 2.438695 3.602768 3.364979 10.019725 3.476148 13 C 3.302534 4.417272 2.968440 10.002866 4.296659 14 C 4.614011 5.899766 2.476770 10.046212 5.732265 15 C 5.742560 6.936204 3.180519 10.374199 6.786779 16 C 4.724135 6.439209 1.300447 8.885829 5.993796 17 C 6.059930 8.063283 2.302774 7.749628 7.372284 18 C 5.255835 7.376187 1.381629 6.857402 6.558230 19 C 8.219258 10.361571 6.488545 1.157307 9.072171 20 C 5.629138 7.863262 2.467350 5.383863 6.848476 21 C 6.532263 8.778702 3.729623 4.825811 7.706402 22 C 7.247077 9.492220 4.874523 3.504984 8.312724 23 C 7.167497 9.375363 5.086738 2.591423 8.141090 24 C 6.351892 8.521036 4.254075 3.506078 7.329340 25 C 5.530254 7.726163 2.875814 4.827494 6.642084 26 C 4.028895 4.377161 4.428328 11.341601 4.662749 27 C 4.402975 4.488221 5.190648 11.520685 4.788678 28 C 5.485144 5.063757 6.536611 12.836561 5.635151 29 C 6.175046 5.519186 7.206666 13.918817 6.306772 30 C 5.915159 5.425264 6.682981 13.780663 6.211394 31 C 4.909185 4.872602 5.357298 12.556627 5.437326 32 H 2.098146 2.150840 6.352805 9.612527 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240299 5.024767 1.926590 8.153872 4.379509 35 H 5.091815 6.134268 3.316794 10.937735 6.148446 36 H 6.934091 8.957796 3.345121 7.701199 8.230987 37 H 6.902210 9.100665 4.065601 5.629548 8.100226 38 H 8.074575 10.298481 5.830887 3.486540 9.107470 39 H 6.608546 8.667056 4.894246 3.488626 7.466286 40 H 5.125076 7.217544 2.531497 5.640640 6.215362 41 H 4.196934 4.556760 4.942399 10.723173 4.594487 42 H 7.120817 6.243621 8.279353 14.921378 7.130514 43 H 6.708275 6.092770 7.438251 14.686556 6.977205 44 H 3.264803 3.956938 4.075659 10.947816 4.120872 45 H 2.523652 4.182059 2.755791 9.192157 3.748612 46 H 5.638688 6.963324 3.005646 9.656851 6.667033 47 H 6.640035 7.924735 3.473634 10.551801 7.746003 48 H 6.091840 6.952063 4.187233 11.338752 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562302 1.535140 0.000000 16 C 5.461459 2.976647 2.526549 1.506890 2.481697 17 C 7.237812 4.808615 4.825700 3.916773 4.665468 18 C 6.683499 4.390949 4.276056 3.673052 4.351093 19 C 10.353785 8.949664 8.925089 8.920530 9.277428 20 C 7.387536 5.362558 5.286355 4.937423 5.489181 21 C 8.365355 6.396190 6.523594 6.143402 6.775214 22 C 9.237228 7.470437 7.587988 7.340621 7.892487 23 C 9.237455 7.659390 7.622369 7.539136 7.942390 24 C 8.361415 6.822419 6.598019 6.600063 6.885357 25 C 7.393900 5.630943 5.346561 5.240360 5.574656 26 C 3.312225 2.515427 1.525467 2.537262 2.998428 27 C 3.733244 3.583269 2.536151 3.621078 3.663091 28 C 4.392386 4.718427 3.805988 4.763874 4.652946 29 C 4.696458 5.075806 4.348174 5.118550 5.093230 30 C 4.363305 4.385910 3.844229 4.417131 4.635803 31 C 3.673411 3.103700 2.557324 3.122601 3.616084 32 H 3.130963 4.462804 5.222112 6.635886 7.636986 33 H 1.080384 2.861607 3.594186 4.875563 5.920565 34 H 4.389705 2.661081 1.930697 2.485961 3.081544 35 H 4.913540 2.739266 2.163948 1.091797 2.153539 36 H 8.161018 5.769728 5.885196 4.952578 5.662053 37 H 8.606930 6.548175 6.812009 6.305734 7.047747 38 H 10.069833 8.328702 8.547202 8.269703 8.869803 39 H 8.610342 7.278923 6.939996 7.076448 7.228373 40 H 6.852188 5.148983 4.634723 4.618815 4.803920 41 H 4.024871 3.829149 2.732846 3.865114 3.816757 42 H 5.526589 6.122711 5.430972 6.168528 6.056250 43 H 5.006317 5.062278 4.689683 5.088594 5.346713 44 H 2.723277 1.089737 2.184722 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736655 4.182303 46 H 6.074388 4.221435 2.782927 2.168995 1.091234 47 H 6.848073 4.711420 3.512071 2.171571 1.091891 48 H 5.883465 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292236 6.769295 27 C 4.877804 7.244395 6.563974 10.535784 7.381045 28 C 6.127381 8.531596 7.912610 11.871845 8.758435 29 C 6.575979 8.989105 8.555116 12.914865 9.551434 30 C 5.869776 8.217957 7.963215 12.726332 9.094279 31 C 4.530914 6.860409 6.611952 11.482051 7.765375 32 H 6.778996 7.973382 7.071291 8.866942 7.150471 33 H 5.740631 7.649349 7.230126 11.270894 8.083603 34 H 2.445981 4.195739 3.181157 7.097614 3.785458 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742202 2.723910 4.581780 2.158159 38 H 6.859233 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783513 4.021949 2.686500 4.590662 2.147846 41 H 4.900495 7.147465 6.293473 9.781182 6.924260 42 H 7.639224 10.054425 9.630716 13.933061 10.621331 43 H 6.510206 8.773479 8.659130 13.614190 9.865134 44 H 3.389482 5.162135 5.012138 9.861830 6.124754 45 H 2.567874 3.954233 3.546388 8.108535 4.479411 46 H 2.769444 4.792787 4.198927 8.597042 5.102468 47 H 2.685322 4.465125 4.391716 9.445815 5.586983 48 H 3.436884 5.699000 5.407385 10.257690 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033766 9.073283 9.029012 7.928277 6.721081 27 C 8.705545 9.613104 9.370692 8.156630 7.073599 28 C 10.085663 10.994643 10.729908 9.494990 8.434886 29 C 10.841081 11.849023 11.710618 10.531145 9.390528 30 C 10.317574 11.424327 11.447892 10.363334 9.135165 31 C 8.963794 10.093220 10.176067 9.142632 7.883918 32 H 7.917692 8.355789 8.079522 7.322129 6.826754 33 H 9.088019 10.045277 10.103827 9.211448 8.163335 34 H 5.109451 5.999494 5.842553 4.729578 3.542752 35 H 6.797255 8.065738 8.394294 7.543096 6.170720 36 H 2.929116 4.246175 5.260307 5.270956 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267684 9.060999 8.686963 7.420024 6.437884 42 H 11.917865 12.915106 12.748389 11.548528 10.429313 43 H 11.041037 12.199880 12.307102 11.269295 10.008650 44 H 7.079156 8.231556 8.542504 7.773716 6.544864 45 H 5.410648 6.504521 6.799903 6.087553 4.905432 46 H 6.455626 7.444946 7.325041 6.171678 4.940278 47 H 6.781541 7.939877 8.095291 7.133389 5.819716 48 H 7.837386 8.942267 8.944802 7.837661 6.554618 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632454 5.621151 6.441431 7.202632 7.212418 33 H 3.159415 3.675111 4.079806 4.074770 3.605325 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308958 8.319968 9.601898 10.029279 9.214233 37 H 8.332916 9.145074 10.510839 11.152257 10.504626 38 H 10.048666 10.634181 12.017434 12.841750 12.370583 39 H 8.152610 8.197136 9.483157 10.611978 10.585473 40 H 5.907132 6.143107 7.482449 8.487873 8.324952 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037018 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319677 3.649368 4.728945 5.435012 5.218842 47 H 4.008404 4.724709 5.634924 5.958564 5.406881 48 H 2.672290 3.194735 3.928176 4.238167 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475132 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010017 4.969369 0.000000 35 H 2.826931 7.126644 4.785358 3.487391 0.000000 36 H 7.859423 8.783159 8.577351 5.236164 5.210873 37 H 9.129085 8.378706 9.263226 5.637349 6.806615 38 H 11.024122 9.108207 10.880995 7.021745 8.932116 39 H 9.440404 7.369284 9.486306 5.014760 8.081942 40 H 7.132138 6.466964 7.583443 2.759766 5.632371 41 H 3.363347 5.283858 4.234931 3.181683 4.520639 42 H 3.383818 7.982239 4.839152 6.933178 6.051495 43 H 2.132395 7.998795 4.107301 6.554534 4.561650 44 H 2.797580 5.158134 2.682912 3.643484 2.564177 45 H 4.097903 4.599049 3.786462 2.557947 3.027842 46 H 4.243012 7.410248 6.252567 2.657539 3.060027 47 H 4.430192 8.593114 6.840821 3.887158 2.515055 48 H 3.071200 7.888898 5.748339 3.758126 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282467 4.951336 4.297472 0.000000 40 H 4.744075 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818504 10.104414 7.357871 5.461442 42 H 11.090580 12.234538 13.913002 11.588428 9.506442 43 H 9.720784 11.144195 13.114224 11.544346 9.240910 44 H 6.057813 7.089662 9.035797 8.288361 6.108153 45 H 4.862720 5.513348 7.320657 6.657539 4.598265 46 H 5.800486 6.886164 8.469135 6.398737 4.061186 47 H 5.352219 6.962545 8.868299 7.552908 5.162286 48 H 6.692206 8.111073 9.929691 8.105309 5.719416 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970748 4.510908 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490856 6.388986 6.052366 4.763453 4.409807 47 H 4.893708 6.871961 5.985339 4.911937 4.828099 48 H 3.557459 5.133461 4.547531 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717433165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 0.000015 -0.000018 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1283 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000426 0.000000073 2 9 0.000000302 0.000000914 0.000000554 3 9 -0.000000195 0.000000545 0.000000059 4 8 -0.000000098 0.000000062 -0.000000074 5 7 0.000000448 -0.000000268 0.000000564 6 7 0.000000565 -0.000000540 0.000000011 7 7 0.000000887 -0.000000433 0.000000571 8 7 -0.000000199 0.000000057 -0.000000118 9 7 -0.000000523 -0.000001795 -0.000000955 10 6 0.000000686 -0.000000352 0.000000531 11 6 0.000000624 0.000000025 0.000000590 12 6 0.000000396 0.000000316 0.000000352 13 6 0.000000113 0.000000188 0.000000162 14 6 -0.000000024 0.000000599 0.000000046 15 6 -0.000000457 0.000000636 -0.000000160 16 6 -0.000000162 0.000000242 0.000000034 17 6 -0.000000042 0.000000113 -0.000000041 18 6 -0.000000185 -0.000000232 -0.000000190 19 6 -0.000000327 -0.000001587 -0.000000690 20 6 -0.000000222 -0.000000483 -0.000000386 21 6 -0.000000162 -0.000000737 -0.000000349 22 6 -0.000000390 -0.000000951 -0.000000481 23 6 -0.000000346 -0.000001189 -0.000000691 24 6 -0.000000448 -0.000000963 -0.000000740 25 6 -0.000000393 -0.000000602 -0.000000481 26 6 0.000000099 0.000000530 0.000000142 27 6 -0.000000080 0.000000418 0.000000111 28 6 0.000000029 0.000000594 0.000000088 29 6 0.000000121 0.000000919 0.000000338 30 6 0.000000182 0.000001033 0.000000484 31 6 0.000000185 0.000000792 0.000000379 32 1 0.000000707 -0.000000868 0.000000342 33 1 0.000000709 0.000000239 0.000000646 34 1 -0.000000111 -0.000000093 -0.000000073 35 1 0.000000014 0.000000768 0.000000215 36 1 -0.000000124 0.000000040 -0.000000082 37 1 -0.000000068 -0.000000612 -0.000000210 38 1 -0.000000187 -0.000001204 -0.000000472 39 1 -0.000000510 -0.000001104 -0.000000765 40 1 -0.000000405 -0.000000523 -0.000000477 41 1 -0.000000164 0.000000203 -0.000000064 42 1 0.000000108 0.000001074 0.000000378 43 1 0.000000304 0.000001262 0.000000617 44 1 0.000000461 0.000000340 0.000000506 45 1 0.000000359 -0.000000004 0.000000283 46 1 -0.000000517 0.000000498 -0.000000292 47 1 -0.000000505 0.000000838 -0.000000194 48 1 -0.000000401 0.000000872 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000050 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.14D-11 DEPred=-3.27D-11 R=-9.59D-01 Trust test=-9.59D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.30267512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Quartic linear search produced a step of -0.78576. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 -0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 -0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 -0.00000 0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 -0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 -0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92457 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 0.00000 1.93287 A29 1.88247 0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 -0.00000 0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 -0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 -0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 0.00000 2.24504 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 0.00000 2.08629 A47 2.20658 -0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 -0.00000 0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 -0.00000 0.00000 2.09398 A50 2.07660 0.00000 -0.00000 0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A53 2.07754 -0.00000 -0.00000 0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 -0.00000 0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 0.00000 2.06162 A76 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 -0.00000 0.00000 -0.00000 3.11354 D3 0.00689 0.00000 -0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 -0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 0.00000 -0.00001 -0.00000 -0.00001 1.26336 D6 -0.84482 -0.00000 -0.00001 -0.00000 -0.00001 -0.84483 D7 -2.94321 0.00000 -0.00001 -0.00000 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 -0.00000 -0.00000 -0.00000 -3.11523 D13 0.03498 -0.00000 -0.00000 -0.00000 -0.00001 0.03497 D14 -1.56404 0.00000 0.00001 0.00000 0.00001 -1.56403 D15 2.57669 0.00000 0.00001 0.00000 0.00001 2.57671 D16 0.53666 0.00000 0.00001 0.00000 0.00001 0.53668 D17 1.54647 0.00000 0.00001 0.00001 0.00002 1.54649 D18 -0.59598 0.00000 0.00001 0.00001 0.00002 -0.59596 D19 -2.63601 0.00000 0.00001 0.00001 0.00002 -2.63599 D20 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 -0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D26 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D27 -3.12026 0.00000 0.00000 -0.00000 0.00000 -3.12025 D28 0.01287 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-0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.371092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926580 6.672194 2 9 0 -1.993575 10.817245 2.821830 3 9 0 2.363540 9.382178 -0.058462 4 8 0 1.085025 8.419787 4.465497 5 7 0 1.126396 11.195081 5.090717 6 7 0 2.138375 10.916527 5.943555 7 7 0 2.709322 12.614125 4.570791 8 7 0 -0.491442 7.381730 6.489787 9 7 0 3.767697 4.254648 11.992272 10 6 0 3.059563 11.790689 5.592823 11 6 0 1.488265 12.206428 4.283107 12 6 0 -0.102288 10.427907 5.114147 13 6 0 -0.055356 9.191506 4.177612 14 6 0 -1.350365 8.337802 4.372578 15 6 0 -1.366113 7.115850 3.443469 16 6 0 -1.476989 7.878972 5.802319 17 6 0 -2.193312 7.229882 8.033597 18 6 0 -0.873916 7.013863 7.765438 19 6 0 2.984742 4.723077 11.280292 20 6 0 0.121513 6.431387 8.682719 21 6 0 -0.114406 6.372619 10.060452 22 6 0 0.817949 5.811159 10.914693 23 6 0 2.013828 5.303029 10.398436 24 6 0 2.264760 5.363727 9.025167 25 6 0 1.323242 5.924359 8.178952 26 6 0 0.067495 9.650290 2.727966 27 6 0 1.176735 9.297960 1.963412 28 6 0 1.279855 9.738285 0.655711 29 6 0 0.315434 10.527905 0.056548 30 6 0 -0.796423 10.886764 0.807892 31 6 0 -0.896778 10.445717 2.113910 32 1 0 4.015566 11.841447 6.094867 33 1 0 0.838753 12.610022 3.519906 34 1 0 0.919194 7.979470 5.321644 35 1 0 -2.207800 8.972056 4.139023 36 1 0 -2.743528 7.004403 8.934284 37 1 0 -1.027634 6.783521 10.475235 38 1 0 0.628495 5.771633 11.980926 39 1 0 3.192433 4.969913 8.626565 40 1 0 1.512511 5.966298 7.113624 41 1 0 1.953115 8.681985 2.395794 42 1 0 0.435098 10.851228 -0.970226 43 1 0 -1.586100 11.502918 0.395110 44 1 0 -0.929098 11.081865 4.838011 45 1 0 -0.242575 10.104486 6.144840 46 1 0 -0.482476 6.499394 3.616560 47 1 0 -2.255748 6.510068 3.627330 48 1 0 -1.374969 7.425223 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914173 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479514 3.876186 5.597426 2.845148 0.000000 6 N 5.970056 5.179578 6.199124 3.086732 1.352415 7 N 7.663384 5.329622 5.656415 4.499100 2.188530 8 N 2.551466 5.245290 7.418374 2.767771 4.372235 9 N 9.342498 12.663212 13.171310 9.010962 10.137926 10 C 7.248514 5.844672 6.182426 4.066035 2.084225 11 C 6.630743 4.023477 5.252781 3.812416 1.343877 12 C 4.117069 2.997210 5.824924 2.421365 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875195 2.438541 3.848910 15 C 3.698392 3.805321 5.595540 2.958525 5.056298 16 C 1.734964 4.217063 7.166452 2.939981 4.275578 17 C 1.718592 6.330212 9.533031 4.989459 5.950109 18 C 2.540229 6.337082 8.792237 4.087013 5.351445 19 C 8.188028 11.552839 12.274381 7.982231 9.146099 20 C 3.985085 7.619669 9.494318 4.760992 6.050210 21 C 4.700176 8.699633 10.843895 6.077256 7.035196 22 C 6.072748 9.922701 11.642643 6.961924 7.937282 23 C 6.758697 10.191703 11.229802 6.765841 7.979705 24 C 6.291633 9.292775 9.933278 5.614433 7.126041 25 C 4.977398 7.977491 8.994093 4.480363 6.111992 26 C 5.272506 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658091 28 C 7.589751 4.070819 1.345819 4.036195 4.670661 29 C 7.834298 3.614143 2.349607 4.947249 5.142532 30 C 6.921652 2.343918 3.605512 4.796239 4.704772 31 C 5.608286 1.357258 4.059555 3.682649 3.676433 32 H 8.034966 6.918925 6.829396 4.790686 3.126245 33 H 6.814276 3.423951 5.054569 4.302658 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277194 6.219665 3.354741 4.118789 36 H 2.454006 7.243085 10.611571 6.052370 6.878307 37 H 4.423933 8.705088 11.367138 6.577054 7.286613 38 H 6.769691 10.780653 12.688312 7.981403 8.782748 39 H 7.115332 9.735549 9.776749 5.801489 7.451405 40 H 4.919006 7.365040 7.989449 3.635234 5.619734 41 H 6.570231 4.507461 2.584973 2.259646 3.776470 42 H 8.865951 4.503254 2.590041 5.990109 6.109923 43 H 7.357147 2.554438 4.505876 5.762696 5.431493 44 H 4.185150 2.295238 6.140508 3.358886 2.074062 45 H 3.535604 3.823142 6.767164 2.724138 2.043197 46 H 4.195028 4.643151 5.469555 2.620240 5.177941 47 H 3.434886 4.389685 6.570532 3.938314 5.960682 48 H 4.593030 3.474036 4.882176 3.364404 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426927 0.000000 9 N 9.144523 11.228508 7.628647 0.000000 10 C 1.317482 1.358406 5.731762 9.911928 0.000000 11 C 2.200812 1.319075 5.662719 11.307424 2.087384 12 C 2.438696 3.602768 3.364969 10.019706 3.476148 13 C 3.302530 4.417279 2.968436 10.002860 4.296660 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742561 6.936213 3.180533 10.374223 6.786784 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059961 8.063306 2.302774 7.749629 7.372315 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219241 10.361559 6.488546 1.157307 9.072157 20 C 5.629141 7.863266 2.467350 5.383864 6.848482 21 C 6.532301 8.778736 3.729626 4.825811 7.706443 22 C 7.247104 9.492246 4.874525 3.504984 8.312756 23 C 7.167484 9.375355 5.086739 2.591423 8.141081 24 C 6.351842 8.520996 4.254074 3.506079 7.329293 25 C 5.530206 7.726125 2.875811 4.827494 6.642040 26 C 4.028884 4.377164 4.428325 11.341596 4.662743 27 C 4.402959 4.488228 5.190647 11.520682 4.788670 28 C 5.485126 5.063761 6.536611 12.836559 5.635139 29 C 6.175030 5.519184 7.206665 13.918814 6.306758 30 C 5.915147 5.425259 6.682978 13.780657 6.211383 31 C 4.909175 4.872598 5.357295 12.556620 5.437317 32 H 2.098146 2.150840 6.352807 9.612510 1.081002 33 H 3.229708 2.145554 6.158299 12.254467 3.146472 34 H 3.240290 5.024775 1.926589 8.153867 4.379510 35 H 5.091811 6.134263 3.316792 10.937734 6.148442 36 H 6.934129 8.957825 3.345121 7.701201 8.231024 37 H 6.902279 9.100727 4.065606 5.629547 8.100299 38 H 8.074621 10.298526 5.830890 3.486540 9.107523 39 H 6.608464 8.666988 4.894244 3.488627 7.466206 40 H 5.124991 7.217476 2.531492 5.640640 6.215282 41 H 4.196916 4.556773 4.942398 10.723172 4.594481 42 H 7.120800 6.243618 8.279353 14.921375 7.130499 43 H 6.708264 6.092761 7.438249 14.686549 6.977192 44 H 3.264805 3.956934 4.075647 10.947795 4.120872 45 H 2.523658 4.182058 2.755780 9.192136 3.748615 46 H 5.638690 6.963337 3.005666 9.656884 6.667042 47 H 6.640037 7.924742 3.473647 10.551828 7.746008 48 H 6.091839 6.952071 4.187245 11.338778 6.995380 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237830 4.808631 4.825706 3.916773 4.665462 18 C 6.683506 4.390951 4.276057 3.673053 4.351100 19 C 10.353771 8.949647 8.925083 8.920533 9.277450 20 C 7.387536 5.362552 5.286352 4.937425 5.489194 21 C 8.365380 6.396205 6.523604 6.143407 6.775221 22 C 9.237246 7.470444 7.587994 7.340626 7.892498 23 C 9.237444 7.659375 7.622363 7.539139 7.942410 24 C 8.361377 6.822383 6.598001 6.600064 6.885385 25 C 7.393864 5.630907 5.346541 5.240360 5.574682 26 C 3.312233 2.515427 1.525467 2.537262 2.998427 27 C 3.733258 3.583268 2.536151 3.621079 3.663093 28 C 4.392398 4.718426 3.805988 4.763875 4.652946 29 C 4.696464 5.075805 4.348174 5.118549 5.093226 30 C 4.363305 4.385910 3.844229 4.417130 4.635796 31 C 3.673412 3.103700 2.557324 3.122599 3.616077 32 H 3.130963 4.462805 5.222112 6.635889 7.636991 33 H 1.080384 2.861606 3.594198 4.875566 5.920574 34 H 4.389712 2.661075 1.930696 2.485966 3.081559 35 H 4.913535 2.739261 2.163947 1.091797 2.153540 36 H 8.161041 5.769747 5.885203 4.952578 5.662044 37 H 8.606980 6.548211 6.812030 6.305741 7.047747 38 H 10.069866 8.328720 8.547215 8.269708 8.869811 39 H 8.610282 7.278871 6.939968 7.076447 7.228407 40 H 6.852126 5.148926 4.634689 4.618813 4.803955 41 H 4.024889 3.829147 2.732845 3.865116 3.816763 42 H 5.526593 6.122710 5.430972 6.168528 6.056246 43 H 5.006313 5.062278 4.689683 5.088593 5.346705 44 H 2.723271 1.089737 2.184721 2.814955 4.226701 45 H 3.298487 1.089316 2.176825 2.736656 4.182306 46 H 6.074400 4.221436 2.782926 2.168994 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883472 4.244815 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763082 10.292231 6.769293 27 C 4.877805 7.244398 6.563975 10.535782 7.381044 28 C 6.127381 8.531598 7.912611 11.871843 8.758435 29 C 6.575980 8.989109 8.555117 12.914862 9.551434 30 C 5.869777 8.217962 7.963216 12.726327 9.094278 31 C 4.530915 6.860415 6.611952 11.482045 7.765373 32 H 6.779008 7.973416 7.071309 8.866929 7.150481 33 H 5.740636 7.649361 7.230129 11.270881 8.083600 34 H 2.445984 4.195743 3.181158 7.097610 3.785456 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489728 1.079266 2.204936 6.597066 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293474 9.781181 6.924260 42 H 7.639224 10.054428 9.630717 13.933058 10.621331 43 H 6.510207 8.773484 8.659131 13.614184 9.865132 44 H 3.389483 5.162148 5.012136 9.861811 6.124745 45 H 2.567881 3.954254 3.546390 8.108515 4.479403 46 H 2.769446 4.792785 4.198939 8.597074 5.102489 47 H 2.685320 4.465112 4.391720 9.445840 5.586995 48 H 3.436884 5.698994 5.407391 10.257714 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073290 9.029008 7.928261 6.721064 27 C 8.705556 9.613113 9.370690 8.156615 7.073584 28 C 10.085674 10.994652 10.729907 9.494977 8.434872 29 C 10.841091 11.849030 11.710615 10.531132 9.390514 30 C 10.317583 11.424333 11.447888 10.363319 9.135150 31 C 8.963803 10.093225 10.176062 9.142616 7.883902 32 H 7.917741 8.355827 8.079516 7.322079 6.826708 33 H 9.088038 10.045289 10.103817 9.211416 8.163303 34 H 5.109461 5.999501 5.842549 4.729561 3.542731 35 H 6.797255 8.065738 8.394292 7.543092 6.170716 36 H 2.929110 4.246171 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267696 9.061009 8.686962 7.420010 6.437869 42 H 11.917875 12.915114 12.748387 11.548516 10.429300 43 H 11.041045 12.199885 12.307097 11.269280 10.008636 44 H 7.079167 8.231560 8.542487 7.773680 6.544829 45 H 5.410663 6.504527 6.799884 6.087513 4.905391 46 H 6.455640 7.444966 7.325071 6.171716 4.940314 47 H 6.781540 7.939883 8.095313 7.133424 5.819750 48 H 7.837394 8.942280 8.944824 7.837689 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621139 6.441414 7.202614 7.212403 33 H 3.159434 3.675140 4.079835 4.074791 3.605335 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761893 4.036654 4.988417 5.045194 4.093230 36 H 7.308964 8.319971 9.601900 10.029283 9.214239 37 H 8.332937 9.145095 10.510860 11.152276 10.504645 38 H 10.048679 10.634196 12.017449 12.841764 12.370596 39 H 8.152584 8.197112 9.483135 10.611955 10.585450 40 H 5.907103 6.143078 7.482423 8.487849 8.324928 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971732 4.037019 45 H 3.460847 4.488793 5.708102 6.128454 5.422335 46 H 3.319670 3.649363 4.728938 5.435002 5.218830 47 H 4.008404 4.724712 5.634926 5.958563 5.406877 48 H 2.672290 3.194742 3.928180 4.238164 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010016 4.969380 0.000000 35 H 2.826931 7.126641 4.785352 3.487393 0.000000 36 H 7.859430 8.783202 8.577365 5.236168 5.210872 37 H 9.129105 8.378789 9.263266 5.637369 6.806618 38 H 11.024134 9.108270 10.881021 7.021758 8.932117 39 H 9.440379 7.369194 9.486255 5.014734 8.081936 40 H 7.132111 6.466879 7.583391 2.759725 5.632366 41 H 3.363346 5.283847 4.234962 3.181685 4.520642 42 H 3.383818 7.982219 4.839171 6.933179 6.051498 43 H 2.132396 7.998780 4.107304 6.554534 4.561651 44 H 2.797580 5.158134 2.682902 3.643478 2.564168 45 H 4.097904 4.599054 3.786457 2.557939 3.027839 46 H 4.243002 7.410257 6.252580 2.657558 3.060027 47 H 4.430188 8.593120 6.840827 3.887171 2.515057 48 H 3.071191 7.888901 5.748349 3.758143 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818526 10.104431 7.357846 5.461411 42 H 11.090584 12.234557 13.913016 11.588406 9.506418 43 H 9.720791 11.144213 13.114236 11.544322 9.240886 44 H 6.057830 7.089694 9.035811 8.288312 6.108101 45 H 4.862744 5.513388 7.320675 6.657483 4.598204 46 H 5.800481 6.886170 8.469150 6.398782 4.061234 47 H 5.352201 6.962531 8.868298 7.552954 5.162336 48 H 6.692197 8.111074 9.929700 8.105344 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510909 0.000000 45 H 4.571642 7.186169 6.067953 1.770419 0.000000 46 H 3.490856 6.388975 6.052353 4.763449 4.409812 47 H 4.893714 6.871960 5.985334 4.911931 4.828101 48 H 3.557471 5.133457 4.547519 4.419064 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300800 0.0724470 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715272444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000006 -0.000013 0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000587 0.000000140 2 9 0.000000318 0.000000928 0.000000520 3 9 -0.000000129 0.000000507 0.000000004 4 8 -0.000000042 0.000000099 -0.000000073 5 7 0.000000485 -0.000000050 0.000000463 6 7 0.000000532 -0.000000465 0.000000296 7 7 0.000000812 -0.000000272 0.000000639 8 7 -0.000000160 -0.000000089 -0.000000101 9 7 -0.000000486 -0.000001815 -0.000000903 10 6 0.000000669 -0.000000605 0.000000342 11 6 0.000000682 -0.000000109 0.000000516 12 6 0.000000339 0.000000119 0.000000321 13 6 0.000000075 0.000000387 0.000000132 14 6 -0.000000110 0.000000509 0.000000100 15 6 -0.000000334 0.000000727 -0.000000113 16 6 -0.000000116 0.000000331 0.000000024 17 6 -0.000000133 -0.000000017 -0.000000143 18 6 -0.000000158 -0.000000084 -0.000000193 19 6 -0.000000453 -0.000001514 -0.000000840 20 6 -0.000000253 -0.000000520 -0.000000367 21 6 -0.000000127 -0.000000619 -0.000000348 22 6 -0.000000220 -0.000001095 -0.000000482 23 6 -0.000000407 -0.000001163 -0.000000628 24 6 -0.000000422 -0.000000951 -0.000000653 25 6 -0.000000387 -0.000000747 -0.000000503 26 6 0.000000016 0.000000507 0.000000202 27 6 -0.000000027 0.000000423 0.000000059 28 6 -0.000000074 0.000000642 0.000000190 29 6 0.000000099 0.000000915 0.000000327 30 6 0.000000233 0.000001030 0.000000453 31 6 0.000000199 0.000000828 0.000000409 32 1 0.000000712 -0.000000867 0.000000327 33 1 0.000000706 0.000000251 0.000000670 34 1 -0.000000165 -0.000000159 -0.000000148 35 1 -0.000000038 0.000000675 0.000000185 36 1 -0.000000113 0.000000028 -0.000000078 37 1 -0.000000079 -0.000000590 -0.000000212 38 1 -0.000000191 -0.000001187 -0.000000497 39 1 -0.000000530 -0.000001101 -0.000000761 40 1 -0.000000407 -0.000000486 -0.000000486 41 1 -0.000000153 0.000000184 -0.000000076 42 1 0.000000093 0.000001067 0.000000395 43 1 0.000000309 0.000001251 0.000000620 44 1 0.000000501 0.000000380 0.000000555 45 1 0.000000377 -0.000000038 0.000000288 46 1 -0.000000508 0.000000465 -0.000000282 47 1 -0.000000516 0.000000838 -0.000000199 48 1 -0.000000391 0.000000866 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000044 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.23D-11 DEPred=-1.37D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.33250558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 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-0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.536195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672196 2 9 0 -1.993572 10.817250 2.821837 3 9 0 2.363527 9.382171 -0.058472 4 8 0 1.085031 8.419790 4.465496 5 7 0 1.126399 11.195084 5.090713 6 7 0 2.138384 10.916530 5.943543 7 7 0 2.709318 12.614134 4.570781 8 7 0 -0.491440 7.381729 6.489788 9 7 0 3.767686 4.254638 11.992279 10 6 0 3.059568 11.790695 5.592808 11 6 0 1.488261 12.206435 4.283105 12 6 0 -0.102283 10.427908 5.114148 13 6 0 -0.055351 9.191508 4.177612 14 6 0 -1.350359 8.337802 4.372578 15 6 0 -1.366100 7.115846 3.443475 16 6 0 -1.476985 7.878976 5.802321 17 6 0 -2.193310 7.229891 8.033599 18 6 0 -0.873915 7.013865 7.765439 19 6 0 2.984733 4.723068 11.280297 20 6 0 0.121512 6.431385 8.682721 21 6 0 -0.114416 6.372604 10.060452 22 6 0 0.817936 5.811141 10.914694 23 6 0 2.013822 5.303023 10.398440 24 6 0 2.264762 5.363734 9.025174 25 6 0 1.323246 5.924368 8.178958 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176731 9.297960 1.963407 28 6 0 1.279846 9.738283 0.655706 29 6 0 0.315425 10.527904 0.056546 30 6 0 -0.796428 10.886766 0.807894 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015575 11.841453 6.094844 33 1 0 0.838743 12.610031 3.519909 34 1 0 0.919199 7.979470 5.321641 35 1 0 -2.207796 8.972051 4.139019 36 1 0 -2.743527 7.004415 8.934286 37 1 0 -1.027649 6.783497 10.475233 38 1 0 0.628475 5.771604 11.980925 39 1 0 3.192440 4.969930 8.626574 40 1 0 1.512522 5.966317 7.113631 41 1 0 1.953112 8.681983 2.395786 42 1 0 0.435085 10.851225 -0.970229 43 1 0 -1.586106 11.502921 0.395115 44 1 0 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6.330206 9.533031 4.989462 5.950109 18 C 2.540229 6.337080 8.792240 4.087019 5.351450 19 C 8.188028 11.552841 12.274397 7.982239 9.146112 20 C 3.985085 7.619669 9.494326 4.760999 6.050219 21 C 4.700175 8.699635 10.843907 6.077267 7.035214 22 C 6.072747 9.922704 11.642658 6.961936 7.937301 23 C 6.758697 10.191704 11.229816 6.765850 7.979717 24 C 6.291635 9.292773 9.933288 5.614437 7.126043 25 C 4.977400 7.977489 8.994100 4.480366 6.111993 26 C 5.272502 2.370360 3.620481 2.359772 3.015001 27 C 6.427275 3.618835 2.345969 2.653307 3.658095 28 C 7.589746 4.070819 1.345819 4.036196 4.670665 29 C 7.834292 3.614143 2.349607 4.947250 5.142534 30 C 6.921644 2.343918 3.605512 4.796239 4.704771 31 C 5.608279 1.357258 4.059555 3.682649 3.676430 32 H 8.034967 6.918917 6.829395 4.790683 3.126245 33 H 6.814264 3.423941 5.054588 4.302663 2.133599 34 H 4.124320 4.773495 5.744499 0.976916 3.230547 35 H 2.846438 2.277196 6.219656 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052374 6.878306 37 H 4.423930 8.705093 11.367151 6.577067 7.286637 38 H 6.769688 10.780658 12.688329 7.981417 8.782772 39 H 7.115334 9.735546 9.776758 5.801490 7.451402 40 H 4.919009 7.365036 7.989451 3.635230 5.619724 41 H 6.570229 4.507461 2.584973 2.259648 3.776475 42 H 8.865944 4.503254 2.590041 5.990110 6.109925 43 H 7.357138 2.554438 4.505876 5.762696 5.431490 44 H 4.185136 2.295237 6.140515 3.358886 2.074062 45 H 3.535599 3.823143 6.767167 2.724135 2.043197 46 H 4.195030 4.643163 5.469556 2.620236 5.177940 47 H 3.434895 4.389693 6.570520 3.938310 5.960682 48 H 4.593036 3.474053 4.882160 3.364393 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426936 0.000000 9 N 9.144541 11.228533 7.628648 0.000000 10 C 1.317482 1.358406 5.731772 9.911953 0.000000 11 C 2.200812 1.319075 5.662725 11.307442 2.087384 12 C 2.438696 3.602768 3.364971 10.019711 3.476148 13 C 3.302527 4.417278 2.968439 10.002866 4.296658 14 C 4.614011 5.899770 2.476771 10.046216 5.732267 15 C 5.742556 6.936211 3.180526 10.374215 6.786780 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059968 8.063308 2.302774 7.749629 7.372321 18 C 5.255858 7.376206 1.381629 6.857403 6.558256 19 C 8.219259 10.361582 6.488547 1.157307 9.072182 20 C 5.629155 7.863280 2.467351 5.383864 6.848499 21 C 6.532328 8.778762 3.729628 4.825811 7.706473 22 C 7.247131 9.492274 4.874527 3.504984 8.312788 23 C 7.167502 9.375376 5.086740 2.591423 8.141104 24 C 6.351846 8.521006 4.254073 3.506079 7.329302 25 C 5.530208 7.726131 2.875810 4.827495 6.642046 26 C 4.028880 4.377163 4.428328 11.341604 4.662739 27 C 4.402957 4.488233 5.190651 11.520695 4.788669 28 C 5.485124 5.063766 6.536614 12.836573 5.635138 29 C 6.175027 5.519185 7.206667 13.918826 6.306755 30 C 5.915142 5.425254 6.682980 13.780665 6.211377 31 C 4.909170 4.872593 5.357296 12.556626 5.437311 32 H 2.098146 2.150839 6.352818 9.612541 1.081002 33 H 3.229708 2.145554 6.158304 12.254483 3.146472 34 H 3.240292 5.024781 1.926594 8.153875 4.379514 35 H 5.091816 6.134264 3.316793 10.937736 6.148445 36 H 6.934136 8.957826 3.345121 7.701201 8.231030 37 H 6.902314 9.100758 4.065609 5.629546 8.100336 38 H 8.074656 10.298561 5.830892 3.486539 9.107563 39 H 6.608460 8.666991 4.894243 3.488627 7.466206 40 H 5.124979 7.217470 2.531489 5.640640 6.215274 41 H 4.196916 4.556782 4.942403 10.723187 4.594484 42 H 7.120797 6.243620 8.279354 14.921388 7.130496 43 H 6.708259 6.092754 7.438249 14.686556 6.977185 44 H 3.264806 3.956933 4.075645 10.947796 4.120872 45 H 2.523659 4.182059 2.755781 9.192135 3.748616 46 H 5.638683 6.963337 3.005655 9.656870 6.667037 47 H 6.640035 7.924741 3.473642 10.551820 7.746006 48 H 6.091831 6.952067 4.187239 11.338768 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506890 2.481697 17 C 7.237828 4.808627 4.825706 3.916772 4.665461 18 C 6.683511 4.390951 4.276059 3.673052 4.351095 19 C 10.353788 8.949651 8.925089 8.920533 9.277442 20 C 7.387545 5.362554 5.286356 4.937424 5.489187 21 C 8.365399 6.396214 6.523612 6.143408 6.775213 22 C 9.237267 7.470453 7.588003 7.340627 7.892489 23 C 9.237459 7.659379 7.622368 7.539138 7.942402 24 C 8.361383 6.822380 6.598002 6.600062 6.885377 25 C 7.393867 5.630902 5.346541 5.240358 5.574675 26 C 3.312234 2.515428 1.525467 2.537261 2.998427 27 C 3.733266 3.583271 2.536151 3.621076 3.663087 28 C 4.392407 4.718429 3.805988 4.763871 4.652941 29 C 4.696468 5.075808 4.348174 5.118547 5.093226 30 C 4.363304 4.385911 3.844229 4.417129 4.635801 31 C 3.673408 3.103700 2.557324 3.122599 3.616084 32 H 3.130963 4.462805 5.222109 6.635889 7.636985 33 H 1.080384 2.861606 3.594200 4.875567 5.920578 34 H 4.389718 2.661076 1.930695 2.485963 3.081549 35 H 4.913536 2.739266 2.163947 1.091797 2.153539 36 H 8.161037 5.769742 5.885203 4.952577 5.662043 37 H 8.607004 6.548226 6.812041 6.305743 7.047739 38 H 10.069892 8.328733 8.547225 8.269710 8.869801 39 H 8.610283 7.278864 6.939967 7.076445 7.228400 40 H 6.852119 5.148914 4.634683 4.618809 4.803949 41 H 4.024900 3.829151 2.732846 3.865112 3.816753 42 H 5.526598 6.122713 5.430973 6.168525 6.056245 43 H 5.006308 5.062278 4.689683 5.088592 5.346712 44 H 2.723270 1.089737 2.184721 2.814955 4.226703 45 H 3.298486 1.089316 2.176825 2.736658 4.182305 46 H 6.074403 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226558 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763084 10.292239 6.769297 27 C 4.877804 7.244398 6.563978 10.535793 7.381051 28 C 6.127380 8.531597 7.912614 11.871856 8.758441 29 C 6.575978 8.989106 8.555118 12.914872 9.551438 30 C 5.869775 8.217958 7.963216 12.726334 9.094280 31 C 4.530913 6.860411 6.611952 11.482051 7.765375 32 H 6.779012 7.973426 7.071323 8.866959 7.150501 33 H 5.740634 7.649356 7.230131 11.270895 8.083607 34 H 2.445986 4.195747 3.181164 7.097618 3.785463 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293479 9.781196 6.924269 42 H 7.639222 10.054424 9.630718 13.933069 10.621335 43 H 6.510204 8.773478 8.659129 13.614190 9.865133 44 H 3.389477 5.162139 5.012131 9.861811 6.124743 45 H 2.567879 3.954251 3.546389 8.108515 4.479402 46 H 2.769443 4.792780 4.198929 8.597060 5.102476 47 H 2.685321 4.465113 4.391717 9.445832 5.586990 48 H 3.436883 5.698994 5.407386 10.257704 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073299 9.029015 7.928265 6.721066 27 C 8.705567 9.613125 9.370700 8.156622 7.073588 28 C 10.085684 10.994664 10.729918 9.494984 8.434877 29 C 10.841099 11.849040 11.710624 10.531137 9.390518 30 C 10.317588 11.424340 11.447894 10.363322 9.135152 31 C 8.963808 10.093232 10.176067 9.142617 7.883902 32 H 7.917776 8.355866 8.079543 7.322091 6.826716 33 H 9.088053 10.045306 10.103829 9.211421 8.163306 34 H 5.109473 5.999513 5.842556 4.729564 3.542733 35 H 6.797259 8.065741 8.394294 7.543092 6.170716 36 H 2.929105 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061023 8.686975 7.420018 6.437876 42 H 11.917883 12.915124 12.748396 11.548522 10.429304 43 H 11.041049 12.199890 12.307101 11.269282 10.008636 44 H 7.079170 8.231564 8.542486 7.773674 6.544822 45 H 5.410671 6.504534 6.799884 6.087505 4.905382 46 H 6.455625 7.444951 7.325057 6.171703 4.940303 47 H 6.781532 7.939874 8.095306 7.133419 5.819747 48 H 7.837387 8.942271 8.944814 7.837679 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621135 6.441410 7.202609 7.212395 33 H 3.159438 3.675153 4.079850 4.074801 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036648 4.988410 5.045187 4.093224 36 H 7.308962 8.319971 9.601899 10.029279 9.214233 37 H 8.332947 9.145107 10.510871 11.152286 10.504652 38 H 10.048690 10.634210 12.017463 12.841776 12.370605 39 H 8.152586 8.197117 9.483141 10.611959 10.585452 40 H 5.907100 6.143077 7.482424 8.487848 8.324926 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984997 4.916947 4.971738 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319677 3.649366 4.728942 5.435011 5.218842 47 H 4.008403 4.724704 5.634918 5.958558 5.406877 48 H 2.672288 3.194729 3.928169 4.238162 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010020 4.969386 0.000000 35 H 2.826928 7.126645 4.785352 3.487393 0.000000 36 H 7.859425 8.783212 8.577357 5.236172 5.210872 37 H 9.129112 8.378832 9.263284 5.637382 6.806623 38 H 11.024142 9.108318 10.881042 7.021771 8.932121 39 H 9.440379 7.369195 9.486256 5.014733 8.081935 40 H 7.132108 6.466871 7.583386 2.759719 5.632364 41 H 3.363346 5.283847 4.234977 3.181686 4.520637 42 H 3.383818 7.982213 4.839182 6.933179 6.051490 43 H 2.132396 7.998771 4.107301 6.554534 4.561647 44 H 2.797583 5.158135 2.682900 3.643478 2.564173 45 H 4.097905 4.599055 3.786456 2.557937 3.027848 46 H 4.243013 7.410250 6.252587 2.657545 3.060027 47 H 4.430190 8.593117 6.840828 3.887164 2.515055 48 H 3.071200 7.888890 5.748353 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818540 10.104447 7.357852 5.461412 42 H 11.090579 12.234566 13.913028 11.588412 9.506419 43 H 9.720783 11.144219 13.114243 11.544323 9.240884 44 H 6.057819 7.089702 9.035819 8.288303 6.108088 45 H 4.862741 5.513403 7.320686 6.657471 4.598186 46 H 5.800476 6.886156 8.469134 6.398772 4.061225 47 H 5.352204 6.962522 8.868287 7.552951 5.162336 48 H 6.692198 8.111068 9.929691 8.105333 5.719440 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510913 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388984 6.052366 4.763450 4.409806 47 H 4.893704 6.871955 5.985336 4.911933 4.828102 48 H 3.557452 5.133455 4.547530 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712437637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000027 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2808 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000000435 0.000000108 2 9 0.000000297 0.000000944 0.000000540 3 9 -0.000000122 0.000000537 0.000000058 4 8 -0.000000037 0.000000009 -0.000000039 5 7 0.000000564 0.000000026 0.000000343 6 7 0.000000446 -0.000000462 0.000000454 7 7 0.000000710 -0.000000382 0.000000539 8 7 -0.000000166 0.000000107 -0.000000207 9 7 -0.000000358 -0.000001875 -0.000000839 10 6 0.000000739 -0.000000525 0.000000336 11 6 0.000000667 -0.000000076 0.000000485 12 6 0.000000418 0.000000168 0.000000319 13 6 -0.000000065 0.000000235 0.000000140 14 6 -0.000000123 0.000000594 -0.000000008 15 6 -0.000000411 0.000000659 -0.000000149 16 6 0.000000072 0.000000168 0.000000055 17 6 -0.000000124 0.000000044 -0.000000045 18 6 -0.000000207 -0.000000098 -0.000000237 19 6 -0.000000789 -0.000001333 -0.000001090 20 6 -0.000000245 -0.000000516 -0.000000369 21 6 -0.000000173 -0.000000688 -0.000000238 22 6 -0.000000067 -0.000001049 -0.000000514 23 6 -0.000000226 -0.000001247 -0.000000580 24 6 -0.000000437 -0.000001089 -0.000000429 25 6 -0.000000369 -0.000000683 -0.000000518 26 6 0.000000072 0.000000488 0.000000249 27 6 -0.000000020 0.000000418 0.000000092 28 6 -0.000000066 0.000000668 0.000000066 29 6 0.000000094 0.000000910 0.000000409 30 6 0.000000207 0.000000993 0.000000489 31 6 0.000000180 0.000000843 0.000000288 32 1 0.000000710 -0.000000862 0.000000390 33 1 0.000000753 0.000000214 0.000000721 34 1 -0.000000105 -0.000000098 -0.000000157 35 1 0.000000022 0.000000739 0.000000243 36 1 -0.000000118 0.000000039 -0.000000080 37 1 -0.000000047 -0.000000536 -0.000000230 38 1 -0.000000178 -0.000001120 -0.000000513 39 1 -0.000000594 -0.000001129 -0.000000787 40 1 -0.000000447 -0.000000542 -0.000000529 41 1 -0.000000118 0.000000183 -0.000000051 42 1 0.000000108 0.000001080 0.000000400 43 1 0.000000328 0.000001237 0.000000629 44 1 0.000000479 0.000000385 0.000000522 45 1 0.000000350 -0.000000034 0.000000301 46 1 -0.000000519 0.000000490 -0.000000299 47 1 -0.000000515 0.000000845 -0.000000181 48 1 -0.000000413 0.000000884 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000062 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.86D-11 DEPred=-6.54D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.42612892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01459 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000030 0.000004 NO Predicted change in Energy=-2.787070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926583 6.672193 2 9 0 -1.993581 10.817240 2.821826 3 9 0 2.363547 9.382195 -0.058457 4 8 0 1.085027 8.419794 4.465498 5 7 0 1.126386 11.195083 5.090723 6 7 0 2.138358 10.916534 5.943571 7 7 0 2.709318 12.614120 4.570797 8 7 0 -0.491440 7.381725 6.489783 9 7 0 3.767695 4.254642 11.992269 10 6 0 3.059550 11.790691 5.592837 11 6 0 1.488263 12.206422 4.283107 12 6 0 -0.102297 10.427907 5.114147 13 6 0 -0.055358 9.191508 4.177611 14 6 0 -1.350363 8.337796 4.372574 15 6 0 -1.366099 7.115843 3.443467 16 6 0 -1.476987 7.878968 5.802316 17 6 0 -2.193308 7.229886 8.033597 18 6 0 -0.873913 7.013863 7.765436 19 6 0 2.984740 4.723072 11.280289 20 6 0 0.121515 6.431387 8.682717 21 6 0 -0.114388 6.372655 10.060454 22 6 0 0.817967 5.811193 10.914695 23 6 0 2.013828 5.303026 10.398434 24 6 0 2.264743 5.363688 9.025161 25 6 0 1.323227 5.924322 8.178946 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176737 9.297969 1.963414 28 6 0 1.279858 9.738297 0.655714 29 6 0 0.315435 10.527912 0.056549 30 6 0 -0.796426 10.886765 0.807891 31 6 0 -0.896782 10.445716 2.113908 32 1 0 4.015550 11.841451 6.094888 33 1 0 0.838757 12.610012 3.519899 34 1 0 0.919194 7.979471 5.321641 35 1 0 -2.207801 8.972044 4.139016 36 1 0 -2.743523 7.004409 8.934285 37 1 0 -1.027600 6.783588 10.475239 38 1 0 0.628527 5.771696 11.980932 39 1 0 3.192402 4.969845 8.626555 40 1 0 1.512483 5.966234 7.113614 41 1 0 1.953119 8.681997 2.395796 42 1 0 0.435100 10.851237 -0.970224 43 1 0 -1.586104 11.502917 0.395108 44 1 0 -0.929108 11.081864 4.838011 45 1 0 -0.242586 10.104484 6.144839 46 1 0 -0.482459 6.499393 3.616562 47 1 0 -2.255731 6.510056 3.627326 48 1 0 -1.374954 7.425215 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649282 4.234056 4.798645 0.000000 5 N 5.479502 3.876190 5.597426 2.845144 0.000000 6 N 5.970038 5.179582 6.199132 3.086732 1.352416 7 N 7.663372 5.329628 5.656402 4.499086 2.188530 8 N 2.551467 5.245293 7.418374 2.767773 4.372234 9 N 9.342497 12.663215 13.171311 9.010965 10.137928 10 C 7.248498 5.844677 6.182427 4.066028 2.084225 11 C 6.630733 4.023482 5.252767 3.812403 1.343877 12 C 4.117058 2.997211 5.824923 2.421364 1.448713 13 C 4.044888 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875195 2.438541 3.848910 15 C 3.698399 3.805326 5.595541 2.958522 5.056296 16 C 1.734964 4.217064 7.166453 2.939981 4.275574 17 C 1.718592 6.330209 9.533031 4.989458 5.950097 18 C 2.540229 6.337081 8.792237 4.087014 5.351438 19 C 8.188026 11.552842 12.274382 7.982233 9.146100 20 C 3.985085 7.619671 9.494319 4.760993 6.050206 21 C 4.700178 8.699623 10.843885 6.077245 7.035166 22 C 6.072749 9.922693 11.642635 6.961916 7.937257 23 C 6.758696 10.191706 11.229803 6.765844 7.979705 24 C 6.291632 9.292788 9.933291 5.614449 7.126067 25 C 4.977396 7.977505 8.994106 4.480381 6.112020 26 C 5.272503 2.370360 3.620481 2.359771 3.015004 27 C 6.427277 3.618835 2.345969 2.653305 3.658092 28 C 7.589750 4.070819 1.345819 4.036194 4.670662 29 C 7.834297 3.614143 2.349607 4.947248 5.142534 30 C 6.921649 2.343918 3.605512 4.796238 4.704776 31 C 5.608283 1.357258 4.059555 3.682649 3.676436 32 H 8.034948 6.918930 6.829400 4.790680 3.126245 33 H 6.814270 3.423957 5.054544 4.302643 2.133598 34 H 4.124317 4.773496 5.744496 0.976917 3.230544 35 H 2.846437 2.277197 6.219665 3.354741 4.118792 36 H 2.454007 7.243082 10.611571 6.052369 6.878293 37 H 4.423935 8.705067 11.367119 6.577033 7.286560 38 H 6.769692 10.780639 12.688297 7.981389 8.782708 39 H 7.115329 9.735570 9.776772 5.801515 7.451451 40 H 4.919003 7.365065 7.989474 3.635271 5.619788 41 H 6.570230 4.507461 2.584973 2.259645 3.776469 42 H 8.865951 4.503254 2.590041 5.990108 6.109925 43 H 7.357144 2.554438 4.505876 5.762695 5.431497 44 H 4.185140 2.295241 6.140508 3.358886 2.074062 45 H 3.535589 3.823143 6.767164 2.724137 2.043196 46 H 4.195035 4.643156 5.469557 2.620237 5.177937 47 H 3.434898 4.389690 6.570533 3.938311 5.960681 48 H 4.593037 3.474042 4.882177 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426921 0.000000 9 N 9.144522 11.228503 7.628646 0.000000 10 C 1.317482 1.358406 5.731756 9.911923 0.000000 11 C 2.200813 1.319075 5.662715 11.307422 2.087384 12 C 2.438695 3.602768 3.364971 10.019710 3.476148 13 C 3.302532 4.417273 2.968437 10.002862 4.296658 14 C 4.614010 5.899766 2.476771 10.046214 5.732265 15 C 5.742560 6.936205 3.180528 10.374215 6.786779 16 C 4.724138 6.439212 1.300447 8.885828 5.993799 17 C 6.059943 8.063293 2.302774 7.749627 7.372297 18 C 5.255836 7.376187 1.381629 6.857401 6.558232 19 C 8.219239 10.361553 6.488545 1.157307 9.072152 20 C 5.629131 7.863256 2.467350 5.383863 6.848470 21 C 6.532260 8.778698 3.729623 4.825811 7.706400 22 C 7.247069 9.492211 4.874523 3.504983 8.312717 23 C 7.167481 9.375349 5.086739 2.591422 8.141074 24 C 6.351871 8.521019 4.254076 3.506077 7.329320 25 C 5.530237 7.726150 2.875815 4.827493 6.642068 26 C 4.028891 4.377160 4.428327 11.341598 4.662745 27 C 4.402967 4.488218 5.190648 11.520684 4.788670 28 C 5.485135 5.063753 6.536612 12.836561 5.635142 29 C 6.175038 5.519182 7.206666 13.918816 6.306763 30 C 5.915155 5.425261 6.682980 13.780660 6.211389 31 C 4.909182 4.872600 5.357297 12.556623 5.437322 32 H 2.098146 2.150840 6.352799 9.612503 1.081002 33 H 3.229708 2.145554 6.158297 12.254466 3.146472 34 H 3.240293 5.024767 1.926589 8.153870 4.379506 35 H 5.091813 6.134266 3.316792 10.937734 6.148444 36 H 6.934108 8.957810 3.345121 7.701198 8.231004 37 H 6.902214 9.100665 4.065600 5.629547 8.100230 38 H 8.074569 10.298474 5.830886 3.486539 9.107465 39 H 6.608519 8.667035 4.894248 3.488626 7.466260 40 H 5.125055 7.217529 2.531499 5.640639 6.215342 41 H 4.196924 4.556759 4.942399 10.723174 4.594479 42 H 7.120809 6.243615 8.279354 14.921377 7.130504 43 H 6.708271 6.092766 7.438251 14.686552 6.977199 44 H 3.264804 3.956937 4.075651 10.947800 4.120873 45 H 2.523653 4.182059 2.755781 9.192140 3.748613 46 H 5.638686 6.963324 3.005659 9.656873 6.667033 47 H 6.640035 7.924736 3.473642 10.551817 7.746003 48 H 6.091840 6.952065 4.187241 11.338770 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799173 2.544831 1.563289 0.000000 15 C 5.896302 3.918946 2.562302 1.535140 0.000000 16 C 5.461461 2.976649 2.526550 1.506891 2.481698 17 C 7.237821 4.808622 4.825703 3.916773 4.665466 18 C 6.683499 4.390947 4.276056 3.673052 4.351098 19 C 10.353769 8.949651 8.925085 8.920531 9.277442 20 C 7.387530 5.362551 5.286353 4.937424 5.489191 21 C 8.365349 6.396184 6.523592 6.143403 6.775222 22 C 9.237219 7.470428 7.587986 7.340622 7.892497 23 C 9.237441 7.659378 7.622365 7.539138 7.942404 24 C 8.361400 6.822406 6.598015 6.600067 6.885373 25 C 7.393888 5.630931 5.346557 5.240363 5.574671 26 C 3.312227 2.515427 1.525467 2.537262 2.998428 27 C 3.733246 3.583268 2.536151 3.621079 3.663093 28 C 4.392387 4.718426 3.805988 4.763876 4.652948 29 C 4.696457 5.075805 4.348174 5.118551 5.093230 30 C 4.363304 4.385911 3.844229 4.417132 4.635800 31 C 3.673411 3.103701 2.557324 3.122601 3.616081 32 H 3.130963 4.462804 5.222111 6.635886 7.636986 33 H 1.080384 2.861607 3.594190 4.875564 5.920568 34 H 4.389705 2.661078 1.930696 2.485963 3.081551 35 H 4.913538 2.739264 2.163947 1.091797 2.153540 36 H 8.161030 5.769737 5.885200 4.952578 5.662049 37 H 8.606928 6.548172 6.812008 6.305733 7.047751 38 H 10.069824 8.328693 8.547199 8.269703 8.869812 39 H 8.610324 7.278908 6.939992 7.076452 7.228392 40 H 6.852175 5.148971 4.634719 4.618819 4.803937 41 H 4.024873 3.829147 2.732845 3.865115 3.816761 42 H 5.526587 6.122710 5.430972 6.168529 6.056250 43 H 5.006315 5.062278 4.689683 5.088595 5.346710 44 H 2.723276 1.089737 2.184722 2.814959 4.226705 45 H 3.298489 1.089316 2.176825 2.736655 4.182304 46 H 6.074389 4.221434 2.782925 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883467 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027360 2.501027 3.716680 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196656 4.265993 1.434115 2.792441 24 C 5.542013 4.933571 3.763131 2.452425 2.418817 25 C 4.160553 3.753883 2.487070 3.717789 1.398217 26 C 3.869708 6.254543 5.763082 10.292233 6.769294 27 C 4.877805 7.244397 6.563975 10.535783 7.381045 28 C 6.127382 8.531598 7.912611 11.871845 8.758435 29 C 6.575980 8.989108 8.555117 12.914863 9.551434 30 C 5.869778 8.217960 7.963216 12.726329 9.094279 31 C 4.530915 6.860413 6.611952 11.482048 7.765374 32 H 6.778999 7.973396 7.071293 8.866921 7.150466 33 H 5.740634 7.649356 7.230125 11.270879 8.083597 34 H 2.445983 4.195742 3.181158 7.097613 3.785458 35 H 2.120253 4.266507 4.331818 9.798675 5.703146 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742203 2.723909 4.581780 2.158159 38 H 6.859233 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870712 4.631896 2.673261 3.401412 40 H 3.783514 4.021949 2.686501 4.590662 2.147846 41 H 4.900495 7.147466 6.293474 9.781183 6.924261 42 H 7.639225 10.054427 9.630717 13.933060 10.621332 43 H 6.510208 8.773483 8.659131 13.614187 9.865133 44 H 3.389483 5.162141 5.012134 9.861814 6.124746 45 H 2.567876 3.954243 3.546385 8.108518 4.479401 46 H 2.769446 4.792788 4.198936 8.597063 5.102483 47 H 2.685320 4.465118 4.391719 9.445830 5.586991 48 H 3.436884 5.698997 5.407390 10.257706 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033765 9.073282 9.029010 7.928275 6.721079 27 C 8.705546 9.613104 9.370692 8.156629 7.073598 28 C 10.085664 10.994644 10.729909 9.494991 8.434886 29 C 10.841081 11.849022 11.710617 10.531145 9.390528 30 C 10.317572 11.424325 11.447890 10.363333 9.135164 31 C 8.963792 10.093217 10.176064 9.142629 7.883916 32 H 7.917691 8.355782 8.079506 7.322107 6.826736 33 H 9.088012 10.045267 10.103815 9.211436 8.163325 34 H 5.109452 5.999495 5.842552 4.729575 3.542749 35 H 6.797252 8.065735 8.394293 7.543096 6.170721 36 H 2.929117 4.246175 5.260307 5.270955 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267686 9.061000 8.686964 7.420024 6.437884 42 H 11.917865 12.915105 12.748389 11.548529 10.429313 43 H 11.041035 12.199877 12.307099 11.269293 10.008649 44 H 7.079148 8.231545 8.542490 7.773702 6.544852 45 H 5.410640 6.504510 6.799887 6.087536 4.905417 46 H 6.455640 7.444963 7.325062 6.171700 4.940299 47 H 6.781547 7.939886 8.095305 7.133406 5.819731 48 H 7.837394 8.942278 8.944817 7.837679 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621142 6.441419 7.202622 7.212411 33 H 3.159421 3.675119 4.079813 4.074776 3.605328 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761893 4.036654 4.988417 5.045195 4.093231 36 H 7.308961 8.319970 9.601900 10.029282 9.214237 37 H 8.332915 9.145075 10.510840 11.152256 10.504625 38 H 10.048664 10.634181 12.017434 12.841749 12.370581 39 H 8.152607 8.197135 9.483157 10.611977 10.585472 40 H 5.907131 6.143106 7.482449 8.487873 8.324952 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737681 3.984993 4.916941 4.971732 4.037021 45 H 3.460847 4.488793 5.708102 6.128454 5.422335 46 H 3.319672 3.649364 4.728941 5.435007 5.218836 47 H 4.008405 4.724712 5.634927 5.958566 5.406882 48 H 2.672291 3.194741 3.928181 4.238168 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010012 4.969372 0.000000 35 H 2.826933 7.126642 4.785357 3.487392 0.000000 36 H 7.859427 8.783178 8.577359 5.236167 5.210872 37 H 9.129084 8.378713 9.263221 5.637351 6.806610 38 H 11.024119 9.108203 10.880985 7.021746 8.932112 39 H 9.440401 7.369253 9.486292 5.014757 8.081943 40 H 7.132137 6.466941 7.583434 2.759761 5.632374 41 H 3.363347 5.283848 4.234939 3.181683 4.520642 42 H 3.383818 7.982227 4.839156 6.933178 6.051499 43 H 2.132395 7.998789 4.107302 6.554534 4.561653 44 H 2.797582 5.158134 2.682909 3.643482 2.564174 45 H 4.097904 4.599051 3.786461 2.557942 3.027840 46 H 4.243006 7.410247 6.252569 2.657547 3.060027 47 H 4.430192 8.593114 6.840823 3.887163 2.515056 48 H 3.071196 7.888898 5.748342 3.758134 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282465 4.951335 4.297472 0.000000 40 H 4.744074 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818506 10.104416 7.357870 5.461440 42 H 11.090583 12.234537 13.913001 11.588428 9.506442 43 H 9.720789 11.144193 13.114221 11.544344 9.240910 44 H 6.057821 7.089656 9.035786 8.288346 6.108142 45 H 4.862732 5.513344 7.320646 6.657520 4.598250 46 H 5.800485 6.886175 8.469151 6.398762 4.061210 47 H 5.352209 6.962546 8.868306 7.552927 5.162304 48 H 6.692202 8.111076 9.929700 8.105331 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970749 4.510911 0.000000 45 H 4.571642 7.186169 6.067954 1.770419 0.000000 46 H 3.490855 6.388980 6.052359 4.763451 4.409807 47 H 4.893712 6.871964 5.985339 4.911936 4.828099 48 H 3.557468 5.133462 4.547525 4.419069 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718126103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000042 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 0.000000466 0.000000025 2 9 0.000000349 0.000000853 0.000000515 3 9 -0.000000230 0.000000550 0.000000032 4 8 -0.000000147 0.000000015 -0.000000021 5 7 0.000000449 -0.000000290 0.000000537 6 7 0.000000661 -0.000000418 0.000000023 7 7 0.000000794 -0.000000351 0.000000494 8 7 -0.000000230 -0.000000062 -0.000000097 9 7 -0.000000676 -0.000001714 -0.000001085 10 6 0.000000592 -0.000000583 0.000000641 11 6 0.000000766 0.000000076 0.000000638 12 6 0.000000316 0.000000138 0.000000375 13 6 0.000000225 0.000000369 0.000000123 14 6 0.000000007 0.000000518 0.000000211 15 6 -0.000000374 0.000000650 -0.000000153 16 6 -0.000000447 0.000000465 -0.000000139 17 6 -0.000000111 0.000000133 -0.000000042 18 6 -0.000000116 -0.000000275 -0.000000106 19 6 0.000000063 -0.000001795 -0.000000351 20 6 -0.000000218 -0.000000488 -0.000000272 21 6 -0.000000170 -0.000000687 -0.000000462 22 6 -0.000000521 -0.000000895 -0.000000498 23 6 -0.000000470 -0.000001139 -0.000000723 24 6 -0.000000479 -0.000000903 -0.000000972 25 6 -0.000000383 -0.000000650 -0.000000478 26 6 0.000000086 0.000000547 0.000000100 27 6 -0.000000093 0.000000425 0.000000092 28 6 0.000000115 0.000000507 0.000000237 29 6 0.000000106 0.000000964 0.000000227 30 6 0.000000185 0.000001063 0.000000449 31 6 0.000000159 0.000000787 0.000000594 32 1 0.000000718 -0.000000828 0.000000315 33 1 0.000000689 0.000000230 0.000000598 34 1 -0.000000106 -0.000000071 -0.000000082 35 1 -0.000000021 0.000000747 0.000000185 36 1 -0.000000080 0.000000017 -0.000000086 37 1 -0.000000068 -0.000000621 -0.000000201 38 1 -0.000000183 -0.000001224 -0.000000424 39 1 -0.000000464 -0.000001123 -0.000000760 40 1 -0.000000402 -0.000000516 -0.000000482 41 1 -0.000000198 0.000000225 -0.000000085 42 1 0.000000098 0.000001073 0.000000364 43 1 0.000000279 0.000001280 0.000000598 44 1 0.000000463 0.000000340 0.000000458 45 1 0.000000372 0.000000044 0.000000303 46 1 -0.000000553 0.000000490 -0.000000313 47 1 -0.000000524 0.000000821 -0.000000212 48 1 -0.000000389 0.000000844 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000069 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.50D-11 DEPred=-2.79D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.30004424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 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0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.624664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926596 6.672197 2 9 0 -1.993576 10.817244 2.821833 3 9 0 2.363532 9.382176 -0.058469 4 8 0 1.085031 8.419793 4.465498 5 7 0 1.126395 11.195085 5.090716 6 7 0 2.138374 10.916533 5.943554 7 7 0 2.709319 12.614133 4.570791 8 7 0 -0.491441 7.381729 6.489787 9 7 0 3.767688 4.254633 11.992273 10 6 0 3.059561 11.790697 5.592823 11 6 0 1.488263 12.206433 4.283106 12 6 0 -0.102288 10.427910 5.114146 13 6 0 -0.055353 9.191509 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366098 7.115844 3.443474 16 6 0 -1.476985 7.878976 5.802320 17 6 0 -2.193308 7.229895 8.033600 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984735 4.723065 11.280293 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114408 6.372618 10.060452 22 6 0 0.817946 5.811154 10.914693 23 6 0 2.013823 5.303021 10.398437 24 6 0 2.264756 5.363719 9.025168 25 6 0 1.323240 5.924354 8.178953 26 6 0 0.067495 9.650292 2.727965 27 6 0 1.176733 9.297962 1.963408 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315427 10.527903 0.056545 30 6 0 -0.796429 10.886763 0.807891 31 6 0 -0.896780 10.445717 2.113910 32 1 0 4.015563 11.841457 6.094867 33 1 0 0.838751 12.610025 3.519904 34 1 0 0.919198 7.979473 5.321643 35 1 0 -2.207797 8.972048 4.139017 36 1 0 -2.743525 7.004420 8.934288 37 1 0 -1.027634 6.783523 10.475235 38 1 0 0.628491 5.771628 11.980926 39 1 0 3.192428 4.969903 8.626566 40 1 0 1.512510 5.966293 7.113625 41 1 0 1.953115 8.681987 2.395789 42 1 0 0.435087 10.851225 -0.970230 43 1 0 -1.586108 11.502916 0.395111 44 1 0 -0.929099 11.081866 4.838010 45 1 0 -0.242574 10.104489 6.144839 46 1 0 -0.482461 6.499391 3.616573 47 1 0 -2.255733 6.510061 3.627332 48 1 0 -1.374948 7.425212 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234055 4.798648 0.000000 5 N 5.479504 3.876185 5.597433 2.845146 0.000000 6 N 5.970046 5.179577 6.199132 3.086729 1.352415 7 N 7.663374 5.329623 5.656426 4.499098 2.188530 8 N 2.551466 5.245289 7.418376 2.767776 4.372240 9 N 9.342498 12.663214 13.171322 9.010968 10.137938 10 C 7.248504 5.844672 6.182437 4.066033 2.084225 11 C 6.630732 4.023477 5.252789 3.812414 1.343877 12 C 4.117058 2.997207 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875192 2.438541 3.848911 15 C 3.698399 3.805329 5.595535 2.958521 5.056297 16 C 1.734963 4.217059 7.166452 2.939983 4.275576 17 C 1.718592 6.330204 9.533032 4.989461 5.950104 18 C 2.540229 6.337079 8.792240 4.087017 5.351446 19 C 8.188028 11.552841 12.274393 7.982237 9.146110 20 C 3.985085 7.619668 9.494324 4.760996 6.050215 21 C 4.700176 8.699631 10.843901 6.077260 7.035201 22 C 6.072747 9.922700 11.642651 6.961929 7.937290 23 C 6.758696 10.191704 11.229812 6.765847 7.979715 24 C 6.291634 9.292776 9.933288 5.614439 7.126051 25 C 4.977399 7.977492 8.994102 4.480369 6.112001 26 C 5.272502 2.370360 3.620481 2.359772 3.015004 27 C 6.427276 3.618835 2.345969 2.653308 3.658096 28 C 7.589747 4.070819 1.345819 4.036197 4.670666 29 C 7.834292 3.614143 2.349607 4.947250 5.142536 30 C 6.921644 2.343918 3.605512 4.796240 4.704774 31 C 5.608278 1.357258 4.059555 3.682650 3.676434 32 H 8.034956 6.918925 6.829408 4.790684 3.126245 33 H 6.814265 3.423952 5.054574 4.302656 2.133599 34 H 4.124319 4.773494 5.744500 0.976916 3.230545 35 H 2.846438 2.277194 6.219657 3.354741 4.118794 36 H 2.454006 7.243077 10.611571 6.052372 6.878299 37 H 4.423932 8.705086 11.367143 6.577057 7.286616 38 H 6.769690 10.780653 12.688320 7.981408 8.782756 39 H 7.115332 9.735552 9.776761 5.801496 7.451418 40 H 4.919007 7.365042 7.989457 3.635241 5.619743 41 H 6.570230 4.507461 2.584973 2.259649 3.776474 42 H 8.865945 4.503254 2.590041 5.990111 6.109927 43 H 7.357137 2.554438 4.505876 5.762697 5.431495 44 H 4.185137 2.295235 6.140510 3.358886 2.074062 45 H 3.535592 3.823139 6.767167 2.724136 2.043196 46 H 4.195033 4.643160 5.469558 2.620238 5.177940 47 H 3.434899 4.389690 6.570524 3.938312 5.960682 48 H 4.593038 3.474050 4.882164 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144538 11.228525 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911945 0.000000 11 C 2.200812 1.319075 5.662723 11.307438 2.087384 12 C 2.438696 3.602768 3.364973 10.019715 3.476148 13 C 3.302530 4.417279 2.968439 10.002865 4.296660 14 C 4.614011 5.899771 2.476770 10.046215 5.732268 15 C 5.742558 6.936212 3.180525 10.374211 6.786782 16 C 4.724143 6.439217 1.300447 8.885830 5.993805 17 C 6.059956 8.063301 2.302774 7.749629 7.372309 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219255 10.361574 6.488547 1.157307 9.072174 20 C 5.629147 7.863272 2.467350 5.383864 6.848489 21 C 6.532307 8.778742 3.729626 4.825812 7.706449 22 C 7.247113 9.492255 4.874525 3.504984 8.312766 23 C 7.167496 9.375368 5.086739 2.591423 8.141095 24 C 6.351855 8.521010 4.254074 3.506079 7.329307 25 C 5.530217 7.726136 2.875811 4.827495 6.642052 26 C 4.028886 4.377167 4.428328 11.341603 4.662746 27 C 4.402964 4.488235 5.190650 11.520692 4.788677 28 C 5.485132 5.063770 6.536613 12.836570 5.635148 29 C 6.175035 5.519193 7.206667 13.918823 6.306766 30 C 5.915150 5.425264 6.682979 13.780664 6.211387 31 C 4.909176 4.872601 5.357296 12.556625 5.437320 32 H 2.098147 2.150840 6.352813 9.612530 1.081002 33 H 3.229708 2.145554 6.158303 12.254480 3.146472 34 H 3.240291 5.024776 1.926593 8.153872 4.379511 35 H 5.091815 6.134267 3.316793 10.937736 6.148446 36 H 6.934123 8.957817 3.345121 7.701201 8.231017 37 H 6.902283 9.100730 4.065606 5.629547 8.100303 38 H 8.074631 10.298535 5.830891 3.486540 9.107533 39 H 6.608479 8.667004 4.894244 3.488627 7.466223 40 H 5.125002 7.217487 2.531491 5.640640 6.215294 41 H 4.196923 4.556780 4.942402 10.723183 4.594489 42 H 7.120805 6.243627 8.279354 14.921385 7.130507 43 H 6.708266 6.092766 7.438249 14.686555 6.977196 44 H 3.264806 3.956934 4.075650 10.947803 4.120872 45 H 2.523657 4.182058 2.755784 9.192143 3.748615 46 H 5.638685 6.963336 3.005654 9.656865 6.667038 47 H 6.640035 7.924742 3.473641 10.551815 7.746007 48 H 6.091834 6.952070 4.187238 11.338764 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506890 2.481697 17 C 7.237825 4.808626 4.825705 3.916773 4.665463 18 C 6.683507 4.390951 4.276058 3.673052 4.351094 19 C 10.353784 8.949655 8.925088 8.920532 9.277438 20 C 7.387541 5.362556 5.286355 4.937424 5.489186 21 C 8.365385 6.396208 6.523607 6.143406 6.775213 22 C 9.237254 7.470449 7.587998 7.340625 7.892489 23 C 9.237455 7.659382 7.622368 7.539137 7.942399 24 C 8.361389 6.822391 6.598006 6.600062 6.885372 25 C 7.393873 5.630913 5.346545 5.240358 5.574670 26 C 3.312235 2.515427 1.525467 2.537261 2.998427 27 C 3.733263 3.583270 2.536151 3.621077 3.663089 28 C 4.392404 4.718428 3.805988 4.763872 4.652943 29 C 4.696469 5.075806 4.348174 5.118547 5.093227 30 C 4.363309 4.385910 3.844229 4.417129 4.635800 31 C 3.673413 3.103700 2.557323 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594198 4.875568 5.920577 34 H 4.389713 2.661077 1.930696 2.485964 3.081550 35 H 4.913539 2.739266 2.163948 1.091797 2.153539 36 H 8.161033 5.769740 5.885202 4.952577 5.662046 37 H 8.606983 6.548214 6.812033 6.305741 7.047741 38 H 10.069874 8.328726 8.547219 8.269708 8.869802 39 H 8.610295 7.278879 6.939973 7.076445 7.228393 40 H 6.852136 5.148933 4.634693 4.618810 4.803942 41 H 4.024894 3.829150 2.732846 3.865113 3.816755 42 H 5.526600 6.122711 5.430973 6.168526 6.056247 43 H 5.006316 5.062277 4.689683 5.088592 5.346711 44 H 2.723271 1.089737 2.184721 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074401 4.221435 2.782927 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563978 10.535791 7.381049 28 C 6.127380 8.531597 7.912613 11.871853 8.758439 29 C 6.575978 8.989106 8.555117 12.914870 9.551437 30 C 5.869774 8.217957 7.963215 12.726333 9.094279 31 C 4.530912 6.860410 6.611951 11.482050 7.765374 32 H 6.779007 7.973411 7.071311 8.866948 7.150488 33 H 5.740635 7.649356 7.230130 11.270892 8.083605 34 H 2.445985 4.195745 3.181162 7.097615 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686501 4.590663 2.147846 41 H 4.900496 7.147469 6.293478 9.781192 6.924267 42 H 7.639222 10.054424 9.630717 13.933067 10.621334 43 H 6.510204 8.773478 8.659129 13.614189 9.865132 44 H 3.389481 5.162142 5.012136 9.861818 6.124748 45 H 2.567878 3.954248 3.546390 8.108522 4.479406 46 H 2.769444 4.792782 4.198929 8.597056 5.102474 47 H 2.685321 4.465116 4.391716 9.445828 5.586988 48 H 3.436883 5.698995 5.407386 10.257700 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029014 7.928267 6.721069 27 C 8.705561 9.613119 9.370698 8.156623 7.073591 28 C 10.085678 10.994659 10.729915 9.494985 8.434879 29 C 10.841094 11.849035 11.710622 10.531139 9.390520 30 C 10.317584 11.424336 11.447893 10.363325 9.135154 31 C 8.963803 10.093228 10.176066 9.142620 7.883905 32 H 7.917748 8.355839 8.079531 7.322095 6.826722 33 H 9.088043 10.045297 10.103826 9.211426 8.163312 34 H 5.109466 5.999506 5.842554 4.729566 3.542737 35 H 6.797258 8.065740 8.394294 7.543092 6.170717 36 H 2.929108 4.246170 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061017 8.686971 7.420020 6.437878 42 H 11.917878 12.915119 12.748394 11.548523 10.429306 43 H 11.041045 12.199887 12.307100 11.269284 10.008639 44 H 7.079169 8.231564 8.542493 7.773687 6.544834 45 H 5.410667 6.504532 6.799891 6.087520 4.905397 46 H 6.455626 7.444950 7.325053 6.171697 4.940297 47 H 6.781534 7.939875 8.095302 7.133411 5.819739 48 H 7.837387 8.942270 8.944811 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621146 6.441423 7.202622 7.212408 33 H 3.159435 3.675143 4.079839 4.074796 3.605338 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093224 36 H 7.308961 8.319971 9.601899 10.029279 9.214233 37 H 8.332939 9.145099 10.510863 11.152278 10.504645 38 H 10.048683 10.634203 12.017455 12.841769 12.370598 39 H 8.152591 8.197121 9.483144 10.611964 10.585456 40 H 5.907108 6.143085 7.482430 8.487854 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916942 4.971732 4.037019 45 H 3.460847 4.488794 5.708104 6.128455 5.422335 46 H 3.319676 3.649367 4.728943 5.435011 5.218841 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672289 3.194732 3.928172 4.238163 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010018 4.969381 0.000000 35 H 2.826928 7.126645 4.785356 3.487393 0.000000 36 H 7.859424 8.783195 8.577358 5.236170 5.210873 37 H 9.129104 8.378793 9.263269 5.637373 6.806621 38 H 11.024136 9.108281 10.881029 7.021763 8.932120 39 H 9.440384 7.369214 9.486267 5.014739 8.081937 40 H 7.132115 6.466892 7.583400 2.759730 5.632365 41 H 3.363346 5.283855 4.234965 3.181687 4.520638 42 H 3.383818 7.982228 4.839177 6.933180 6.051491 43 H 2.132396 7.998784 4.107307 6.554534 4.561646 44 H 2.797579 5.158135 2.682903 3.643479 2.564174 45 H 4.097903 4.599053 3.786457 2.557940 3.027845 46 H 4.243011 7.410252 6.252584 2.657546 3.060027 47 H 4.430190 8.593118 6.840829 3.887165 2.515055 48 H 3.071199 7.888896 5.748352 3.758131 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470610 0.000000 41 H 8.223420 8.818531 10.104439 7.357857 5.461420 42 H 11.090580 12.234559 13.913021 11.588415 9.506424 43 H 9.720783 11.144212 13.114237 11.544328 9.240890 44 H 6.057822 7.089695 9.035816 8.288319 6.108106 45 H 4.862737 5.513390 7.320680 6.657491 4.598209 46 H 5.800479 6.886159 8.469135 6.398763 4.061215 47 H 5.352207 6.962528 8.868290 7.552939 5.162323 48 H 6.692200 8.111070 9.929691 8.105327 5.719434 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970749 4.510908 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490855 6.388984 6.052364 4.763451 4.409807 47 H 4.893706 6.871957 5.985336 4.911934 4.828101 48 H 3.557455 5.133456 4.547529 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712767199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000036 -0.000004 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2588 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000350 0.000000488 0.000000149 2 9 0.000000197 0.000001009 0.000000545 3 9 -0.000000058 0.000000500 0.000000020 4 8 -0.000000030 0.000000035 -0.000000174 5 7 0.000000619 -0.000000094 0.000000342 6 7 0.000000214 -0.000000416 0.000000473 7 7 0.000000951 -0.000000301 0.000000538 8 7 -0.000000134 -0.000000061 -0.000000021 9 7 -0.000000333 -0.000001887 -0.000000781 10 6 0.000000704 -0.000000545 0.000000190 11 6 0.000000492 -0.000000167 0.000000644 12 6 0.000000505 0.000000238 0.000000360 13 6 -0.000000107 0.000000295 0.000000173 14 6 -0.000000162 0.000000562 -0.000000114 15 6 -0.000000424 0.000000719 -0.000000134 16 6 0.000000240 0.000000155 0.000000142 17 6 -0.000000012 0.000000005 -0.000000091 18 6 -0.000000178 0.000000025 -0.000000405 19 6 -0.000000837 -0.000001310 -0.000001179 20 6 -0.000000305 -0.000000494 -0.000000500 21 6 -0.000000142 -0.000000689 -0.000000227 22 6 0.000000112 -0.000001173 -0.000000462 23 6 -0.000000372 -0.000001174 -0.000000604 24 6 -0.000000432 -0.000001090 -0.000000346 25 6 -0.000000361 -0.000000694 -0.000000503 26 6 0.000000024 0.000000500 0.000000334 27 6 -0.000000037 0.000000432 0.000000092 28 6 -0.000000218 0.000000785 0.000000026 29 6 0.000000051 0.000000878 0.000000508 30 6 0.000000268 0.000000955 0.000000510 31 6 0.000000395 0.000000805 0.000000094 32 1 0.000000701 -0.000000877 0.000000374 33 1 0.000000725 0.000000244 0.000000668 34 1 -0.000000159 -0.000000126 -0.000000146 35 1 0.000000044 0.000000722 0.000000260 36 1 -0.000000148 0.000000049 -0.000000067 37 1 -0.000000073 -0.000000495 -0.000000216 38 1 -0.000000165 -0.000001089 -0.000000550 39 1 -0.000000613 -0.000001143 -0.000000782 40 1 -0.000000457 -0.000000552 -0.000000513 41 1 -0.000000072 0.000000146 -0.000000030 42 1 0.000000106 0.000001068 0.000000431 43 1 0.000000349 0.000001218 0.000000640 44 1 0.000000541 0.000000361 0.000000581 45 1 0.000000341 -0.000000026 0.000000281 46 1 -0.000000482 0.000000467 -0.000000277 47 1 -0.000000511 0.000000853 -0.000000175 48 1 -0.000000407 0.000000889 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000540 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 0.000000092 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 9.09D-13 DEPred=-1.62D-11 R=-5.60D-02 Trust test=-5.60D-02 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.57840966D-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= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.617770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926593 6.672196 2 9 0 -1.993586 10.817232 2.821820 3 9 0 2.363557 9.382205 -0.058449 4 8 0 1.085028 8.419801 4.465501 5 7 0 1.126375 11.195088 5.090726 6 7 0 2.138342 10.916545 5.943582 7 7 0 2.709309 12.614123 4.570800 8 7 0 -0.491440 7.381720 6.489780 9 7 0 3.767694 4.254629 11.992262 10 6 0 3.059536 11.790700 5.592848 11 6 0 1.488256 12.206423 4.283107 12 6 0 -0.102306 10.427909 5.114147 13 6 0 -0.055360 9.191509 4.177612 14 6 0 -1.350361 8.337792 4.372572 15 6 0 -1.366090 7.115838 3.443467 16 6 0 -1.476985 7.878966 5.802315 17 6 0 -2.193304 7.229896 8.033600 18 6 0 -0.873911 7.013865 7.765435 19 6 0 2.984739 4.723061 11.280282 20 6 0 0.121517 6.431386 8.682715 21 6 0 -0.114371 6.372683 10.060456 22 6 0 0.817983 5.811218 10.914696 23 6 0 2.013828 5.303018 10.398429 24 6 0 2.264728 5.363651 9.025152 25 6 0 1.323213 5.924289 8.178938 26 6 0 0.067494 9.650294 2.727966 27 6 0 1.176741 9.297975 1.963418 28 6 0 1.279864 9.738302 0.655718 29 6 0 0.315440 10.527914 0.056550 30 6 0 -0.796425 10.886762 0.807888 31 6 0 -0.896783 10.445713 2.113904 32 1 0 4.015533 11.841465 6.094903 33 1 0 0.838754 12.610008 3.519893 34 1 0 0.919193 7.979473 5.321641 35 1 0 -2.207802 8.972036 4.139012 36 1 0 -2.743517 7.004425 8.934291 37 1 0 -1.027570 6.783642 10.475245 38 1 0 0.628555 5.771744 11.980935 39 1 0 3.192375 4.969783 8.626542 40 1 0 1.512457 5.966180 7.113603 41 1 0 1.953125 8.682007 2.395803 42 1 0 0.435107 10.851239 -0.970223 43 1 0 -1.586104 11.502910 0.395102 44 1 0 -0.929117 11.081863 4.838008 45 1 0 -0.242597 10.104486 6.144839 46 1 0 -0.482447 6.499392 3.616566 47 1 0 -2.255720 6.510048 3.627324 48 1 0 -1.374943 7.425209 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714691 5.416636 0.000000 4 O 4.649278 4.234056 4.798644 0.000000 5 N 5.479488 3.876193 5.597425 2.845142 0.000000 6 N 5.970021 5.179585 6.199137 3.086734 1.352415 7 N 7.663359 5.329632 5.656393 4.499080 2.188530 8 N 2.551467 5.245296 7.418372 2.767773 4.372236 9 N 9.342496 12.663219 13.171305 9.010965 10.137935 10 C 7.248482 5.844680 6.182426 4.066025 2.084225 11 C 6.630721 4.023485 5.252758 3.812397 1.343877 12 C 4.117046 2.997212 5.824923 2.421364 1.448712 13 C 4.044883 2.870169 4.881775 1.406733 2.498920 14 C 2.846840 2.994360 5.875196 2.438541 3.848909 15 C 3.698408 3.805328 5.595543 2.958521 5.056295 16 C 1.734964 4.217065 7.166453 2.939980 4.275571 17 C 1.718592 6.330207 9.533030 4.989455 5.950085 18 C 2.540229 6.337082 8.792235 4.087011 5.351433 19 C 8.188026 11.552846 12.274377 7.982233 9.146106 20 C 3.985085 7.619673 9.494315 4.760992 6.050205 21 C 4.700179 8.699617 10.843873 6.077234 7.035144 22 C 6.072750 9.922689 11.642622 6.961906 7.937241 23 C 6.758695 10.191709 11.229798 6.765843 7.979710 24 C 6.291630 9.292799 9.933295 5.614460 7.126093 25 C 4.977395 7.977517 8.994112 4.480393 6.112047 26 C 5.272500 2.370360 3.620481 2.359770 3.015004 27 C 6.427276 3.618835 2.345969 2.653304 3.658091 28 C 7.589750 4.070819 1.345819 4.036193 4.670662 29 C 7.834297 3.614142 2.349607 4.947247 5.142535 30 C 6.921648 2.343918 3.605512 4.796238 4.704777 31 C 5.608281 1.357258 4.059555 3.682649 3.676438 32 H 8.034930 6.918933 6.829401 4.790678 3.126245 33 H 6.814261 3.423960 5.054529 4.302634 2.133598 34 H 4.124313 4.773497 5.744494 0.976917 3.230546 35 H 2.846436 2.277199 6.219666 3.354741 4.118793 36 H 2.454007 7.243080 10.611570 6.052365 6.878278 37 H 4.423937 8.705054 11.367101 6.577013 7.286520 38 H 6.769693 10.780630 12.688279 7.981374 8.782680 39 H 7.115327 9.735587 9.776782 5.801534 7.451494 40 H 4.919000 7.365084 7.989489 3.635299 5.619837 41 H 6.570229 4.507461 2.584973 2.259644 3.776467 42 H 8.865951 4.503254 2.590041 5.990107 6.109925 43 H 7.357143 2.554438 4.505876 5.762695 5.431499 44 H 4.185128 2.295243 6.140507 3.358886 2.074062 45 H 3.535574 3.823144 6.767163 2.724138 2.043196 46 H 4.195044 4.643157 5.469560 2.620236 5.177935 47 H 3.434912 4.389692 6.570535 3.938311 5.960681 48 H 4.593045 3.474044 4.882178 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426921 0.000000 9 N 9.144531 11.228509 7.628645 0.000000 10 C 1.317482 1.358406 5.731756 9.911930 0.000000 11 C 2.200812 1.319075 5.662717 11.307428 2.087383 12 C 2.438695 3.602768 3.364975 10.019718 3.476147 13 C 3.302534 4.417270 2.968438 10.002864 4.296657 14 C 4.614010 5.899764 2.476770 10.046213 5.732263 15 C 5.742560 6.936202 3.180523 10.374206 6.786777 16 C 4.724133 6.439208 1.300447 8.885827 5.993794 17 C 6.059927 8.063280 2.302774 7.749626 7.372281 18 C 5.255828 7.376181 1.381628 6.857401 6.558223 19 C 8.219246 10.361558 6.488544 1.157307 9.072157 20 C 5.629129 7.863253 2.467350 5.383862 6.848466 21 C 6.532232 8.778671 3.729620 4.825811 7.706369 22 C 7.247047 9.492189 4.874520 3.504983 8.312691 23 C 7.167486 9.375351 5.086738 2.591422 8.141077 24 C 6.351903 8.521047 4.254077 3.506077 7.329351 25 C 5.530269 7.726176 2.875817 4.827493 6.642098 26 C 4.028894 4.377157 4.428327 11.341598 4.662746 27 C 4.402971 4.488212 5.190647 11.520681 4.788670 28 C 5.485139 5.063746 6.536611 12.836557 5.635142 29 C 6.175043 5.519178 7.206666 13.918814 6.306765 30 C 5.915158 5.425261 6.682981 13.780660 6.211391 31 C 4.909185 4.872600 5.357298 12.556624 5.437324 32 H 2.098146 2.150840 6.352799 9.612509 1.081002 33 H 3.229708 2.145554 6.158298 12.254472 3.146471 34 H 3.240298 5.024765 1.926588 8.153870 4.379506 35 H 5.091813 6.134266 3.316793 10.937734 6.148444 36 H 6.934088 8.957794 3.345121 7.701196 8.230984 37 H 6.902163 9.100618 4.065595 5.629547 8.100177 38 H 8.074532 10.298436 5.830883 3.486539 9.107424 39 H 6.608573 8.667083 4.894250 3.488625 7.466315 40 H 5.125114 7.217579 2.531504 5.640639 6.215399 41 H 4.196928 4.556750 4.942397 10.723169 4.594477 42 H 7.120813 6.243612 8.279354 14.921374 7.130506 43 H 6.708275 6.092768 7.438252 14.686553 6.977203 44 H 3.264802 3.956939 4.075656 10.947808 4.120872 45 H 2.523651 4.182059 2.755787 9.192150 3.748612 46 H 5.638686 6.963319 3.005652 9.656860 6.667030 47 H 6.640034 7.924733 3.473637 10.551806 7.746001 48 H 6.091841 6.952062 4.187237 11.338760 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388743 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896299 3.918946 2.562302 1.535140 0.000000 16 C 5.461458 2.976647 2.526549 1.506891 2.481698 17 C 7.237810 4.808613 4.825699 3.916773 4.665470 18 C 6.683494 4.390945 4.276054 3.673052 4.351097 19 C 10.353774 8.949657 8.925086 8.920530 9.277433 20 C 7.387529 5.362553 5.286353 4.937423 5.489186 21 C 8.365327 6.396169 6.523582 6.143399 6.775221 22 C 9.237201 7.470418 7.587978 7.340619 7.892495 23 C 9.237445 7.659384 7.622366 7.539136 7.942396 24 C 8.361425 6.822427 6.598026 6.600067 6.885361 25 C 7.393913 5.630954 5.346569 5.240365 5.574659 26 C 3.312223 2.515427 1.525467 2.537263 2.998428 27 C 3.733238 3.583267 2.536151 3.621080 3.663094 28 C 4.392379 4.718426 3.805988 4.763876 4.652949 29 C 4.696453 5.075805 4.348174 5.118552 5.093232 30 C 4.363303 4.385911 3.844229 4.417133 4.635803 31 C 3.673410 3.103702 2.557324 3.122602 3.616083 32 H 3.130963 4.462803 5.222110 6.635884 7.636984 33 H 1.080384 2.861607 3.594185 4.875562 5.920564 34 H 4.389703 2.661081 1.930697 2.485961 3.081545 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161017 5.769726 5.885195 4.952578 5.662055 37 H 8.606887 6.548142 6.811990 6.305727 7.047755 38 H 10.069794 8.328674 8.547186 8.269698 8.869812 39 H 8.610366 7.278941 6.940010 7.076454 7.228376 40 H 6.852221 5.149011 4.634743 4.618823 4.803920 41 H 4.024864 3.829146 2.732845 3.865115 3.816761 42 H 5.526583 6.122710 5.430972 6.168530 6.056252 43 H 5.006316 5.062279 4.689683 5.088596 5.346712 44 H 2.723278 1.089737 2.184723 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736654 4.182303 46 H 6.074385 4.221434 2.782925 2.168994 1.091234 47 H 6.848072 4.711420 3.512070 2.171571 1.091891 48 H 5.883464 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605854 5.700098 0.000000 20 C 3.598250 2.533252 1.473622 4.226556 0.000000 21 C 4.717772 3.027362 2.501027 3.716680 1.399021 22 C 5.973183 4.402410 3.771831 2.452054 2.418969 23 C 6.320249 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933568 3.763130 2.452425 2.418817 25 C 4.160554 3.753881 2.487069 3.717789 1.398217 26 C 3.869708 6.254541 5.763080 10.292233 6.769293 27 C 4.877805 7.244395 6.563973 10.535780 7.381042 28 C 6.127382 8.531597 7.912609 11.871842 8.758433 29 C 6.575981 8.989107 8.555116 12.914861 9.551433 30 C 5.869778 8.217959 7.963215 12.726330 9.094278 31 C 4.530916 6.860411 6.611952 11.482049 7.765374 32 H 6.778994 7.973378 7.071284 8.866925 7.150460 33 H 5.740632 7.649348 7.230122 11.270884 8.083596 34 H 2.445980 4.195738 3.181155 7.097613 3.785456 35 H 2.120253 4.266507 4.331818 9.798675 5.703146 36 H 3.489728 1.079267 2.204935 6.597061 2.932590 37 H 4.820579 2.742208 2.723909 4.581780 2.158159 38 H 6.859230 5.066612 4.644428 2.672500 3.401540 39 H 6.184055 5.870709 4.631896 2.673261 3.401412 40 H 3.783516 4.021944 2.686500 4.590662 2.147846 41 H 4.900495 7.147464 6.293471 9.781178 6.924257 42 H 7.639226 10.054426 9.630716 13.933057 10.621330 43 H 6.510209 8.773482 8.659131 13.614188 9.865133 44 H 3.389483 5.162134 5.012134 9.861822 6.124749 45 H 2.567874 3.954231 3.546382 8.108527 4.479404 46 H 2.769446 4.792792 4.198934 8.597052 5.102477 47 H 2.685322 4.465126 4.391719 9.445820 5.586987 48 H 3.436884 5.699001 5.407389 10.257697 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033755 9.073273 9.029010 7.928284 6.721089 27 C 8.705535 9.613094 9.370689 8.156636 7.073606 28 C 10.085653 10.994633 10.729905 9.494996 8.434893 29 C 10.841071 11.849013 11.710615 10.531151 9.390535 30 C 10.317564 11.424318 11.447890 10.363341 9.135173 31 C 8.963784 10.093211 10.176066 9.142639 7.883926 32 H 7.917656 8.355752 8.079507 7.322140 6.826767 33 H 9.087994 10.045252 10.103819 9.211458 8.163347 34 H 5.109442 5.999486 5.842551 4.729585 3.542761 35 H 6.797249 8.065733 8.394293 7.543099 6.170724 36 H 2.929122 4.246179 5.260305 5.270950 4.274990 37 H 1.083915 2.131853 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267673 9.060988 8.686960 7.420030 6.437891 42 H 11.917855 12.915096 12.748387 11.548534 10.429320 43 H 11.041028 12.199871 12.307100 11.269302 10.008658 44 H 7.079135 8.231537 8.542497 7.773723 6.544874 45 H 5.410624 6.504500 6.799895 6.087561 4.905442 46 H 6.455638 7.444959 7.325051 6.171684 4.940283 47 H 6.781551 7.939887 8.095296 7.133388 5.819713 48 H 7.837393 8.942275 8.944809 7.837667 6.554624 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784398 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621143 6.441421 7.202625 7.212414 33 H 3.159413 3.675106 4.079800 4.074765 3.605323 34 H 3.200654 3.616966 4.999441 5.880498 5.636457 35 H 2.761894 4.036654 4.988418 5.045196 4.093232 36 H 7.308958 8.319968 9.601898 10.029281 9.214236 37 H 8.332898 9.145056 10.510822 11.152240 10.504609 38 H 10.048651 10.634165 12.017418 12.841735 12.370569 39 H 8.152623 8.197149 9.483170 10.611990 10.585486 40 H 5.907151 6.143124 7.482466 8.487889 8.324969 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971732 4.037021 45 H 3.460847 4.488792 5.708102 6.128454 5.422336 46 H 3.319673 3.649366 4.728943 5.435009 5.218838 47 H 4.008406 4.724713 5.634929 5.958568 5.406884 48 H 2.672291 3.194742 3.928183 4.238171 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110154 4.160921 0.000000 34 H 4.435052 5.010013 4.969368 0.000000 35 H 2.826934 7.126642 4.785358 3.487391 0.000000 36 H 7.859425 8.783156 8.577350 5.236163 5.210872 37 H 9.129068 8.378654 9.263187 5.637333 6.806605 38 H 11.024107 9.108156 10.880960 7.021733 8.932108 39 H 9.440417 7.369314 9.486329 5.014774 8.081947 40 H 7.132156 6.467002 7.583474 2.759789 5.632379 41 H 3.363347 5.283847 4.234925 3.181681 4.520642 42 H 3.383818 7.982231 4.839146 6.933177 6.051500 43 H 2.132395 7.998793 4.107300 6.554534 4.561654 44 H 2.797583 5.158134 2.682913 3.643484 2.564177 45 H 4.097905 4.599049 3.786463 2.557946 3.027841 46 H 4.243008 7.410244 6.252563 2.657540 3.060027 47 H 4.430193 8.593111 6.840820 3.887158 2.515056 48 H 3.071198 7.888897 5.748337 3.758129 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316842 0.000000 38 H 4.708760 2.456378 0.000000 39 H 6.282459 4.951335 4.297472 0.000000 40 H 4.744066 4.291924 4.950758 2.470610 0.000000 41 H 8.223414 8.818487 10.104399 7.357884 5.461460 42 H 11.090583 12.234521 13.912987 11.588440 9.506457 43 H 9.720788 11.144179 13.114210 11.544358 9.240926 44 H 6.057812 7.089629 9.035769 8.288378 6.108178 45 H 4.862718 5.513312 7.320627 6.657556 4.598292 46 H 5.800491 6.886177 8.469149 6.398741 4.061186 47 H 5.352220 6.962559 8.868312 7.552902 5.162276 48 H 6.692207 8.111078 9.929698 8.105316 5.719420 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524694 0.000000 44 H 4.475600 5.970749 4.510912 0.000000 45 H 4.571641 7.186169 6.067954 1.770419 0.000000 46 H 3.490856 6.388983 6.052361 4.763452 4.409807 47 H 4.893712 6.871967 5.985341 4.911937 4.828098 48 H 3.557468 5.133464 4.547528 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4720502143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000045 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1110 586. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 0.000000436 0.000000006 2 9 0.000000430 0.000000815 0.000000525 3 9 -0.000000265 0.000000566 0.000000045 4 8 -0.000000133 0.000000002 0.000000075 5 7 0.000000434 -0.000000136 0.000000645 6 7 0.000000834 -0.000000494 -0.000000128 7 7 0.000000645 -0.000000367 0.000000589 8 7 -0.000000273 0.000000043 -0.000000220 9 7 -0.000000667 -0.000001723 -0.000001089 10 6 0.000000681 -0.000000576 0.000000783 11 6 0.000000774 0.000000030 0.000000410 12 6 0.000000266 0.000000158 0.000000342 13 6 0.000000286 0.000000298 0.000000106 14 6 0.000000005 0.000000525 0.000000252 15 6 -0.000000389 0.000000618 -0.000000161 16 6 -0.000000540 0.000000483 -0.000000176 17 6 -0.000000211 0.000000169 0.000000012 18 6 -0.000000120 -0.000000351 -0.000000043 19 6 0.000000019 -0.000001766 -0.000000366 20 6 -0.000000173 -0.000000515 -0.000000146 21 6 -0.000000189 -0.000000691 -0.000000489 22 6 -0.000000643 -0.000000832 -0.000000522 23 6 -0.000000351 -0.000001199 -0.000000686 24 6 -0.000000466 -0.000000890 -0.000001030 25 6 -0.000000384 -0.000000633 -0.000000472 26 6 0.000000118 0.000000548 0.000000024 27 6 -0.000000079 0.000000410 0.000000086 28 6 0.000000236 0.000000398 0.000000301 29 6 0.000000153 0.000000985 0.000000121 30 6 0.000000107 0.000001113 0.000000427 31 6 -0.000000008 0.000000791 0.000000770 32 1 0.000000732 -0.000000819 0.000000324 33 1 0.000000718 0.000000217 0.000000641 34 1 -0.000000063 -0.000000051 -0.000000076 35 1 -0.000000038 0.000000768 0.000000174 36 1 -0.000000067 0.000000015 -0.000000096 37 1 -0.000000045 -0.000000661 -0.000000213 38 1 -0.000000198 -0.000001251 -0.000000406 39 1 -0.000000452 -0.000001106 -0.000000757 40 1 -0.000000387 -0.000000504 -0.000000485 41 1 -0.000000241 0.000000261 -0.000000112 42 1 0.000000102 0.000001082 0.000000330 43 1 0.000000259 0.000001298 0.000000591 44 1 0.000000403 0.000000338 0.000000414 45 1 0.000000371 0.000000031 0.000000310 46 1 -0.000000568 0.000000503 -0.000000321 47 1 -0.000000523 0.000000822 -0.000000212 48 1 -0.000000390 0.000000841 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000107 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.27D-12 DEPred=-4.62D-11 R= 4.92D-02 Trust test= 4.92D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.78667778D-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= 2.43473503D-03 Quartic linear search produced a step of -0.48149. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.12635 D102 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01221 D106 3.12624 0.00000 0.00000 -0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000018 0.000004 NO Predicted change in Energy=-3.401944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926595 6.672196 2 9 0 -1.993582 10.817237 2.821826 3 9 0 2.363544 9.382191 -0.058460 4 8 0 1.085030 8.419798 4.465500 5 7 0 1.126385 11.195087 5.090721 6 7 0 2.138358 10.916540 5.943569 7 7 0 2.709313 12.614129 4.570797 8 7 0 -0.491440 7.381724 6.489783 9 7 0 3.767690 4.254629 11.992267 10 6 0 3.059547 11.790700 5.592838 11 6 0 1.488260 12.206428 4.283107 12 6 0 -0.102297 10.427910 5.114146 13 6 0 -0.055356 9.191509 4.177611 14 6 0 -1.350359 8.337796 4.372574 15 6 0 -1.366092 7.115840 3.443471 16 6 0 -1.476985 7.878971 5.802317 17 6 0 -2.193305 7.229897 8.033600 18 6 0 -0.873912 7.013866 7.765437 19 6 0 2.984736 4.723061 11.280287 20 6 0 0.121515 6.431386 8.682717 21 6 0 -0.114388 6.372653 10.060454 22 6 0 0.817965 5.811188 10.914695 23 6 0 2.013825 5.303019 10.398433 24 6 0 2.264741 5.363682 9.025159 25 6 0 1.323225 5.924319 8.178945 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176737 9.297969 1.963413 28 6 0 1.279856 9.738294 0.655712 29 6 0 0.315433 10.527908 0.056547 30 6 0 -0.796428 10.886762 0.807889 31 6 0 -0.896782 10.445714 2.113907 32 1 0 4.015546 11.841463 6.094888 33 1 0 0.838753 12.610017 3.519898 34 1 0 0.919197 7.979474 5.321643 35 1 0 -2.207799 8.972041 4.139013 36 1 0 -2.743520 7.004424 8.934290 37 1 0 -1.027600 6.783587 10.475240 38 1 0 0.628525 5.771689 11.980931 39 1 0 3.192399 4.969837 8.626553 40 1 0 1.512481 5.966232 7.113614 41 1 0 1.953120 8.681998 2.395795 42 1 0 0.435096 10.851232 -0.970227 43 1 0 -1.586107 11.502911 0.395106 44 1 0 -0.929108 11.081865 4.838007 45 1 0 -0.242586 10.104488 6.144838 46 1 0 -0.482452 6.499391 3.616570 47 1 0 -2.255724 6.510053 3.627328 48 1 0 -1.374944 7.425209 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649281 4.234056 4.798647 0.000000 5 N 5.479495 3.876189 5.597430 2.845144 0.000000 6 N 5.970032 5.179581 6.199136 3.086731 1.352415 7 N 7.663365 5.329629 5.656412 4.499089 2.188530 8 N 2.551467 5.245292 7.418375 2.767775 4.372238 9 N 9.342497 12.663217 13.171315 9.010967 10.137938 10 C 7.248492 5.844677 6.182435 4.066029 2.084225 11 C 6.630725 4.023482 5.252774 3.812405 1.343877 12 C 4.117051 2.997209 5.824925 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994358 5.875194 2.438541 3.848910 15 C 3.698404 3.805328 5.595539 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275573 17 C 1.718592 6.330204 9.533031 4.989458 5.950094 18 C 2.540229 6.337079 8.792238 4.087014 5.351439 19 C 8.188027 11.552843 12.274386 7.982235 9.146110 20 C 3.985085 7.619670 9.494320 4.760994 6.050211 21 C 4.700177 8.699623 10.843887 6.077246 7.035172 22 C 6.072748 9.922694 11.642637 6.961917 7.937264 23 C 6.758696 10.191706 11.229806 6.765845 7.979713 24 C 6.291632 9.292788 9.933293 5.614451 7.126075 25 C 4.977397 7.977505 8.994109 4.480383 6.112027 26 C 5.272501 2.370360 3.620481 2.359772 3.015004 27 C 6.427276 3.618835 2.345969 2.653307 3.658094 28 C 7.589748 4.070819 1.345819 4.036196 4.670665 29 C 7.834294 3.614143 2.349607 4.947249 5.142536 30 C 6.921645 2.343918 3.605512 4.796239 4.704776 31 C 5.608278 1.357258 4.059555 3.682649 3.676437 32 H 8.034941 6.918930 6.829409 4.790681 3.126245 33 H 6.814263 3.423957 5.054551 4.302645 2.133599 34 H 4.124316 4.773495 5.744498 0.976917 3.230545 35 H 2.846437 2.277195 6.219661 3.354741 4.118794 36 H 2.454007 7.243077 10.611571 6.052369 6.878288 37 H 4.423934 8.705068 11.367121 6.577034 7.286565 38 H 6.769691 10.780640 12.688300 7.981390 8.782716 39 H 7.115330 9.735571 9.776775 5.801517 7.451460 40 H 4.919003 7.365064 7.989476 3.635272 5.619795 41 H 6.570230 4.507461 2.584973 2.259647 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109927 43 H 7.357139 2.554438 4.505876 5.762696 5.431498 44 H 4.185132 2.295238 6.140508 3.358886 2.074062 45 H 3.535582 3.823140 6.767166 2.724137 2.043196 46 H 4.195039 4.643159 5.469559 2.620237 5.177937 47 H 3.434906 4.389691 6.570529 3.938311 5.960681 48 H 4.593042 3.474047 4.882171 3.364397 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426927 0.000000 9 N 9.144536 11.228518 7.628646 0.000000 10 C 1.317482 1.358406 5.731762 9.911939 0.000000 11 C 2.200812 1.319075 5.662720 11.307434 2.087384 12 C 2.438695 3.602768 3.364975 10.019718 3.476148 13 C 3.302532 4.417275 2.968439 10.002865 4.296659 14 C 4.614010 5.899768 2.476770 10.046214 5.732266 15 C 5.742558 6.936208 3.180523 10.374207 6.786780 16 C 4.724138 6.439212 1.300447 8.885829 5.993799 17 C 6.059940 8.063289 2.302774 7.749628 7.372294 18 C 5.255838 7.376190 1.381629 6.857402 6.558234 19 C 8.219252 10.361567 6.488545 1.157307 9.072166 20 C 5.629138 7.863263 2.467350 5.383863 6.848477 21 C 6.532267 8.778704 3.729623 4.825811 7.706407 22 C 7.247079 9.492220 4.874523 3.504984 8.312727 23 C 7.167492 9.375360 5.086739 2.591423 8.141087 24 C 6.351882 8.521031 4.254076 3.506078 7.329333 25 C 5.530246 7.726159 2.875814 4.827494 6.642078 26 C 4.028891 4.377164 4.428328 11.341601 4.662748 27 C 4.402968 4.488225 5.190649 11.520688 4.788676 28 C 5.485137 5.063761 6.536612 12.836565 5.635148 29 C 6.175040 5.519188 7.206667 13.918819 6.306768 30 C 5.915155 5.425265 6.682980 13.780663 6.211391 31 C 4.909181 4.872603 5.357297 12.556625 5.437324 32 H 2.098146 2.150840 6.352806 9.612521 1.081002 33 H 3.229708 2.145554 6.158301 12.254477 3.146472 34 H 3.240293 5.024770 1.926591 8.153871 4.379508 35 H 5.091814 6.134267 3.316793 10.937735 6.148446 36 H 6.934104 8.957804 3.345121 7.701198 8.230999 37 H 6.902220 9.100670 4.065600 5.629547 8.100235 38 H 8.074579 10.298483 5.830887 3.486540 9.107475 39 H 6.608531 8.667048 4.894247 3.488626 7.466274 40 H 5.125064 7.217539 2.531498 5.640639 6.215353 41 H 4.196926 4.556766 4.942400 10.723177 4.594485 42 H 7.120810 6.243623 8.279354 14.921381 7.130510 43 H 6.708272 6.092769 7.438250 14.686554 6.977202 44 H 3.264804 3.956937 4.075654 10.947808 4.120873 45 H 2.523654 4.182059 2.755786 9.192149 3.748613 46 H 5.638685 6.963328 3.005652 9.656861 6.667034 47 H 6.640034 7.924738 3.473638 10.551809 7.746004 48 H 6.091838 6.952067 4.187237 11.338761 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562303 1.535141 0.000000 16 C 5.461461 2.976648 2.526550 1.506891 2.481697 17 C 7.237817 4.808619 4.825702 3.916773 4.665467 18 C 6.683501 4.390949 4.276056 3.673052 4.351095 19 C 10.353780 8.949658 8.925088 8.920531 9.277435 20 C 7.387535 5.362555 5.286354 4.937423 5.489185 21 C 8.365355 6.396188 6.523594 6.143403 6.775217 22 C 9.237227 7.470433 7.587988 7.340622 7.892491 23 C 9.237451 7.659385 7.622367 7.539137 7.942396 24 C 8.361409 6.822412 6.598017 6.600065 6.885365 25 C 7.393896 5.630936 5.346559 5.240361 5.574663 26 C 3.312230 2.515427 1.525467 2.537262 2.998428 27 C 3.733251 3.583269 2.536151 3.621078 3.663091 28 C 4.392393 4.718427 3.805988 4.763874 4.652946 29 C 4.696462 5.075806 4.348174 5.118549 5.093230 30 C 4.363308 4.385910 3.844229 4.417131 4.635801 31 C 3.673413 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222112 6.635887 7.636986 33 H 1.080384 2.861606 3.594191 4.875566 5.920571 34 H 4.389707 2.661079 1.930696 2.485963 3.081548 35 H 4.913540 2.739265 2.163948 1.091797 2.153540 36 H 8.161024 5.769733 5.885198 4.952578 5.662050 37 H 8.606932 6.548176 6.812010 6.305733 7.047748 38 H 10.069832 8.328699 8.547202 8.269703 8.869806 39 H 8.610335 7.278914 6.939993 7.076450 7.228383 40 H 6.852183 5.148976 4.634721 4.618817 4.803929 41 H 4.024879 3.829148 2.732846 3.865114 3.816758 42 H 5.526593 6.122710 5.430972 6.168528 6.056249 43 H 5.006317 5.062277 4.689683 5.088593 5.346712 44 H 2.723275 1.089737 2.184722 2.814959 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182304 46 H 6.074393 4.221434 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265993 1.434115 2.792441 24 C 5.542013 4.933571 3.763131 2.452426 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763082 10.292236 6.769295 27 C 4.877805 7.244397 6.563976 10.535787 7.381046 28 C 6.127381 8.531597 7.912612 11.871848 8.758437 29 C 6.575979 8.989106 8.555117 12.914867 9.551435 30 C 5.869776 8.217957 7.963215 12.726332 9.094279 31 C 4.530913 6.860410 6.611951 11.482050 7.765374 32 H 6.779000 7.973393 7.071297 8.866937 7.150474 33 H 5.740633 7.649352 7.230126 11.270890 8.083601 34 H 2.445983 4.195742 3.181159 7.097614 3.785458 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742201 2.723909 4.581780 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870713 4.631896 2.673261 3.401412 40 H 3.783514 4.021949 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781186 6.924263 42 H 7.639224 10.054425 9.630717 13.933063 10.621332 43 H 6.510206 8.773479 8.659129 13.614189 9.865132 44 H 3.389482 5.162138 5.012136 9.861822 6.124750 45 H 2.567876 3.954239 3.546387 8.108527 4.479406 46 H 2.769445 4.792787 4.198931 8.597052 5.102474 47 H 2.685321 4.465121 4.391717 9.445822 5.586986 48 H 3.436884 5.698998 5.407387 10.257697 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033766 9.073284 9.029012 7.928277 6.721080 27 C 8.705548 9.613106 9.370694 8.156631 7.073600 28 C 10.085665 10.994646 10.729911 9.494993 8.434888 29 C 10.841082 11.849024 11.710619 10.531146 9.390529 30 C 10.317573 11.424326 11.447892 10.363334 9.135165 31 C 8.963793 10.093219 10.176066 9.142630 7.883916 32 H 7.917699 8.355793 8.079520 7.322121 6.826748 33 H 9.088018 10.045274 10.103824 9.211445 8.163332 34 H 5.109453 5.999496 5.842553 4.729577 3.542750 35 H 6.797253 8.065737 8.394294 7.543096 6.170721 36 H 2.929116 4.246174 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267688 9.061003 8.686967 7.420027 6.437887 42 H 11.917866 12.915107 12.748391 11.548530 10.429314 43 H 11.041035 12.199878 12.307100 11.269294 10.008649 44 H 7.079152 8.231551 8.542497 7.773708 6.544857 45 H 5.410645 6.504516 6.799895 6.087543 4.905423 46 H 6.455631 7.444954 7.325051 6.171689 4.940288 47 H 6.781542 7.939880 8.095298 7.133397 5.819724 48 H 7.837389 8.942272 8.944809 7.837669 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621147 6.441426 7.202627 7.212414 33 H 3.159425 3.675125 4.079820 4.074781 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308960 8.319970 9.601899 10.029280 9.214233 37 H 8.332917 9.145077 10.510842 11.152258 10.504626 38 H 10.048666 10.634184 12.017437 12.841752 12.370583 39 H 8.152609 8.197137 9.483160 10.611979 10.585473 40 H 5.907131 6.143107 7.482450 8.487874 8.324952 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916940 4.971731 4.037019 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319675 3.649366 4.728943 5.435010 5.218840 47 H 4.008404 4.724709 5.634924 5.958564 5.406880 48 H 2.672290 3.194737 3.928177 4.238167 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010015 4.969374 0.000000 35 H 2.826930 7.126644 4.785358 3.487392 0.000000 36 H 7.859424 8.783173 8.577354 5.236166 5.210872 37 H 9.129085 8.378718 9.263225 5.637352 6.806613 38 H 11.024121 9.108215 10.880993 7.021747 8.932114 39 H 9.440402 7.369270 9.486302 5.014758 8.081942 40 H 7.132137 6.466953 7.583441 2.759763 5.632373 41 H 3.363346 5.283854 4.234944 3.181685 4.520640 42 H 3.383818 7.982233 4.839162 6.933179 6.051494 43 H 2.132395 7.998791 4.107305 6.554534 4.561649 44 H 2.797580 5.158134 2.682908 3.643482 2.564176 45 H 4.097903 4.599051 3.786460 2.557943 3.027842 46 H 4.243010 7.410249 6.252573 2.657543 3.060027 47 H 4.430191 8.593115 6.840825 3.887161 2.515056 48 H 3.071198 7.888898 5.748346 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.708752 2.456377 0.000000 39 H 6.282466 4.951335 4.297472 0.000000 40 H 4.744076 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818508 10.104419 7.357873 5.461443 42 H 11.090581 12.234539 13.913003 11.588430 9.506443 43 H 9.720784 11.144194 13.114223 11.544345 9.240909 44 H 6.057817 7.089661 9.035792 8.288352 6.108146 45 H 4.862727 5.513349 7.320653 6.657528 4.598255 46 H 5.800485 6.886168 8.469141 6.398750 4.061198 47 H 5.352214 6.962544 8.868301 7.552918 5.162296 48 H 6.692204 8.111074 9.929694 8.105320 5.719425 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970748 4.510909 0.000000 45 H 4.571644 7.186169 6.067953 1.770419 0.000000 46 H 3.490856 6.388984 6.052363 4.763452 4.409807 47 H 4.893709 6.871961 5.985338 4.911936 4.828099 48 H 3.557461 5.133460 4.547528 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716034105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000023 -0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3112 788. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000458 0.000000086 2 9 0.000000277 0.000000937 0.000000527 3 9 -0.000000156 0.000000523 0.000000033 4 8 -0.000000090 0.000000011 -0.000000096 5 7 0.000000521 -0.000000191 0.000000393 6 7 0.000000535 -0.000000451 0.000000368 7 7 0.000000814 -0.000000376 0.000000540 8 7 -0.000000145 -0.000000033 -0.000000161 9 7 -0.000000494 -0.000001808 -0.000000927 10 6 0.000000622 -0.000000547 0.000000342 11 6 0.000000700 0.000000095 0.000000592 12 6 0.000000340 0.000000120 0.000000359 13 6 0.000000053 0.000000304 0.000000164 14 6 -0.000000096 0.000000523 0.000000088 15 6 -0.000000400 0.000000693 -0.000000135 16 6 -0.000000182 0.000000350 -0.000000071 17 6 -0.000000095 0.000000090 -0.000000079 18 6 -0.000000215 -0.000000160 -0.000000110 19 6 -0.000000405 -0.000001543 -0.000000776 20 6 -0.000000239 -0.000000495 -0.000000370 21 6 -0.000000167 -0.000000716 -0.000000333 22 6 -0.000000212 -0.000001050 -0.000000485 23 6 -0.000000425 -0.000001153 -0.000000663 24 6 -0.000000438 -0.000000986 -0.000000651 25 6 -0.000000346 -0.000000654 -0.000000481 26 6 0.000000087 0.000000506 0.000000241 27 6 -0.000000049 0.000000423 0.000000072 28 6 -0.000000049 0.000000647 0.000000123 29 6 0.000000087 0.000000910 0.000000371 30 6 0.000000235 0.000001015 0.000000444 31 6 0.000000230 0.000000825 0.000000365 32 1 0.000000695 -0.000000863 0.000000343 33 1 0.000000709 0.000000227 0.000000658 34 1 -0.000000122 -0.000000082 -0.000000137 35 1 0.000000025 0.000000732 0.000000228 36 1 -0.000000104 0.000000036 -0.000000080 37 1 -0.000000074 -0.000000571 -0.000000215 38 1 -0.000000180 -0.000001170 -0.000000494 39 1 -0.000000538 -0.000001119 -0.000000768 40 1 -0.000000423 -0.000000519 -0.000000513 41 1 -0.000000132 0.000000183 -0.000000054 42 1 0.000000099 0.000001069 0.000000401 43 1 0.000000313 0.000001249 0.000000623 44 1 0.000000512 0.000000363 0.000000516 45 1 0.000000362 0.000000013 0.000000302 46 1 -0.000000520 0.000000477 -0.000000297 47 1 -0.000000516 0.000000841 -0.000000194 48 1 -0.000000399 0.000000866 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000016 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.96D-11 DEPred=-3.40D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.86732763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26337 -0.00000 0.00000 -0.00000 -0.00000 1.26337 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.968498D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926598 6.672198 2 9 0 -1.993580 10.817239 2.821827 3 9 0 2.363543 9.382187 -0.058460 4 8 0 1.085030 8.419797 4.465500 5 7 0 1.126386 11.195088 5.090719 6 7 0 2.138362 10.916541 5.943563 7 7 0 2.709312 12.614133 4.570792 8 7 0 -0.491440 7.381725 6.489784 9 7 0 3.767689 4.254627 11.992268 10 6 0 3.059550 11.790703 5.592830 11 6 0 1.488257 12.206432 4.283106 12 6 0 -0.102295 10.427910 5.114147 13 6 0 -0.055355 9.191509 4.177612 14 6 0 -1.350359 8.337797 4.372575 15 6 0 -1.366093 7.115841 3.443472 16 6 0 -1.476985 7.878973 5.802318 17 6 0 -2.193306 7.229898 8.033601 18 6 0 -0.873913 7.013866 7.765438 19 6 0 2.984735 4.723059 11.280288 20 6 0 0.121514 6.431385 8.682718 21 6 0 -0.114393 6.372644 10.060454 22 6 0 0.817961 5.811178 10.914695 23 6 0 2.013824 5.303017 10.398433 24 6 0 2.264744 5.363689 9.025161 25 6 0 1.323228 5.924327 8.178947 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176737 9.297967 1.963413 28 6 0 1.279856 9.738291 0.655711 29 6 0 0.315433 10.527906 0.056547 30 6 0 -0.796427 10.886761 0.807890 31 6 0 -0.896781 10.445715 2.113908 32 1 0 4.015551 11.841465 6.094878 33 1 0 0.838748 12.610021 3.519900 34 1 0 0.919197 7.979474 5.321643 35 1 0 -2.207799 8.972043 4.139014 36 1 0 -2.743521 7.004426 8.934291 37 1 0 -1.027608 6.783571 10.475240 38 1 0 0.628517 5.771673 11.980930 39 1 0 3.192405 4.969851 8.626556 40 1 0 1.512487 5.966246 7.113616 41 1 0 1.953120 8.681995 2.395796 42 1 0 0.435096 10.851228 -0.970227 43 1 0 -1.586106 11.502911 0.395107 44 1 0 -0.929107 11.081865 4.838010 45 1 0 -0.242582 10.104488 6.144839 46 1 0 -0.482454 6.499391 3.616572 47 1 0 -2.255726 6.510055 3.627329 48 1 0 -1.374944 7.425210 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649281 4.234056 4.798646 0.000000 5 N 5.479496 3.876188 5.597429 2.845145 0.000000 6 N 5.970036 5.179580 6.199132 3.086731 1.352415 7 N 7.663366 5.329625 5.656414 4.499092 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342497 12.663217 13.171315 9.010967 10.137941 10 C 7.248495 5.844674 6.182432 4.066031 2.084225 11 C 6.630725 4.023479 5.252778 3.812409 1.343877 12 C 4.117052 2.997210 5.824925 2.421364 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698404 3.805329 5.595537 2.958521 5.056296 16 C 1.734963 4.217061 7.166452 2.939982 4.275574 17 C 1.718592 6.330205 9.533031 4.989458 5.950096 18 C 2.540229 6.337080 8.792238 4.087015 5.351442 19 C 8.188027 11.552844 12.274386 7.982235 9.146113 20 C 3.985085 7.619670 9.494320 4.760995 6.050214 21 C 4.700177 8.699626 10.843890 6.077250 7.035181 22 C 6.072748 9.922697 11.642639 6.961920 7.937273 23 C 6.758696 10.191707 11.229806 6.765846 7.979716 24 C 6.291632 9.292786 9.933290 5.614448 7.126072 25 C 4.977397 7.977502 8.994105 4.480379 6.112023 26 C 5.272501 2.370360 3.620481 2.359771 3.015003 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142535 30 C 6.921645 2.343918 3.605512 4.796239 4.704775 31 C 5.608279 1.357258 4.059555 3.682649 3.676435 32 H 8.034946 6.918927 6.829403 4.790683 3.126245 33 H 6.814261 3.423953 5.054560 4.302649 2.133599 34 H 4.124316 4.773495 5.744497 0.976917 3.230546 35 H 2.846437 2.277196 6.219660 3.354741 4.118793 36 H 2.454007 7.243077 10.611570 6.052369 6.878290 37 H 4.423934 8.705073 11.367125 6.577039 7.286579 38 H 6.769691 10.780644 12.688303 7.981394 8.782728 39 H 7.115330 9.735567 9.776770 5.801512 7.451453 40 H 4.919004 7.365059 7.989470 3.635265 5.619784 41 H 6.570229 4.507461 2.584973 2.259647 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109926 43 H 7.357139 2.554438 4.505876 5.762696 5.431496 44 H 4.185131 2.295239 6.140510 3.358886 2.074062 45 H 3.535584 3.823142 6.767166 2.724137 2.043196 46 H 4.195038 4.643160 5.469559 2.620237 5.177938 47 H 3.434906 4.389691 6.570527 3.938311 5.960682 48 H 4.593042 3.474048 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426931 0.000000 9 N 9.144541 11.228526 7.628646 0.000000 10 C 1.317482 1.358406 5.731766 9.911947 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087384 12 C 2.438696 3.602768 3.364975 10.019718 3.476148 13 C 3.302531 4.417276 2.968439 10.002865 4.296659 14 C 4.614011 5.899768 2.476770 10.046214 5.732266 15 C 5.742559 6.936208 3.180523 10.374207 6.786780 16 C 4.724141 6.439214 1.300447 8.885829 5.993802 17 C 6.059946 8.063293 2.302774 7.749628 7.372299 18 C 5.255844 7.376194 1.381629 6.857402 6.558240 19 C 8.219257 10.361575 6.488546 1.157307 9.072174 20 C 5.629144 7.863269 2.467350 5.383863 6.848484 21 C 6.532281 8.778717 3.729624 4.825811 7.706422 22 C 7.247091 9.492233 4.874523 3.504984 8.312741 23 C 7.167497 9.375367 5.086739 2.591423 8.141095 24 C 6.351880 8.521031 4.254075 3.506078 7.329332 25 C 5.530243 7.726158 2.875813 4.827494 6.642077 26 C 4.028888 4.377162 4.428328 11.341601 4.662745 27 C 4.402965 4.488226 5.190649 11.520687 4.788673 28 C 5.485133 5.063761 6.536612 12.836565 5.635144 29 C 6.175036 5.519186 7.206667 13.918819 6.306764 30 C 5.915152 5.425261 6.682980 13.780663 6.211387 31 C 4.909179 4.872599 5.357297 12.556625 5.437320 32 H 2.098146 2.150840 6.352811 9.612532 1.081002 33 H 3.229708 2.145554 6.158303 12.254481 3.146472 34 H 3.240295 5.024774 1.926591 8.153872 4.379511 35 H 5.091815 6.134266 3.316793 10.937735 6.148446 36 H 6.934110 8.957808 3.345121 7.701199 8.231005 37 H 6.902238 9.100688 4.065602 5.629547 8.100256 38 H 8.074595 10.298500 5.830888 3.486540 9.107494 39 H 6.608523 8.667043 4.894246 3.488626 7.466268 40 H 5.125052 7.217530 2.531496 5.640639 6.215343 41 H 4.196923 4.556769 4.942400 10.723177 4.594484 42 H 7.120807 6.243620 8.279354 14.921381 7.130505 43 H 6.708268 6.092764 7.438250 14.686555 6.977197 44 H 3.264804 3.956936 4.075653 10.947807 4.120872 45 H 2.523655 4.182059 2.755787 9.192147 3.748614 46 H 5.638686 6.963330 3.005651 9.656860 6.667036 47 H 6.640035 7.924739 3.473638 10.551809 7.746005 48 H 6.091836 6.952066 4.187236 11.338760 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237818 4.808620 4.825702 3.916773 4.665466 18 C 6.683503 4.390949 4.276057 3.673052 4.351095 19 C 10.353785 8.949658 8.925088 8.920531 9.277434 20 C 7.387539 5.362555 5.286355 4.937423 5.489185 21 C 8.365364 6.396193 6.523597 6.143404 6.775215 22 C 9.237236 7.470438 7.587990 7.340623 7.892490 23 C 9.237455 7.659384 7.622367 7.539137 7.942396 24 C 8.361408 6.822407 6.598014 6.600064 6.885366 25 C 7.393893 5.630931 5.346555 5.240360 5.574664 26 C 3.312230 2.515427 1.525467 2.537262 2.998428 27 C 3.733254 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718427 3.805988 4.763873 4.652945 29 C 4.696463 5.075806 4.348174 5.118549 5.093229 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673411 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222111 6.635888 7.636987 33 H 1.080384 2.861606 3.594193 4.875566 5.920572 34 H 4.389711 2.661079 1.930696 2.485963 3.081547 35 H 4.913538 2.739266 2.163948 1.091797 2.153540 36 H 8.161025 5.769733 5.885199 4.952578 5.662050 37 H 8.606946 6.548185 6.812015 6.305736 7.047746 38 H 10.069845 8.328706 8.547206 8.269704 8.869805 39 H 8.610330 7.278906 6.939989 7.076448 7.228384 40 H 6.852174 5.148966 4.634714 4.618815 4.803931 41 H 4.024884 3.829148 2.732846 3.865114 3.816757 42 H 5.526593 6.122711 5.430972 6.168527 6.056248 43 H 5.006315 5.062278 4.689683 5.088593 5.346711 44 H 2.723273 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182305 46 H 6.074395 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160553 3.753885 2.487070 3.717790 1.398217 26 C 3.869707 6.254542 5.763082 10.292236 6.769295 27 C 4.877805 7.244397 6.563976 10.535787 7.381046 28 C 6.127381 8.531597 7.912611 11.871848 8.758437 29 C 6.575979 8.989106 8.555116 12.914867 9.551435 30 C 5.869776 8.217957 7.963215 12.726332 9.094279 31 C 4.530913 6.860410 6.611951 11.482050 7.765374 32 H 6.779003 7.973400 7.071304 8.866948 7.150483 33 H 5.740633 7.649351 7.230127 11.270893 8.083604 34 H 2.445984 4.195742 3.181159 7.097615 3.785459 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742199 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631896 2.673261 3.401412 40 H 3.783513 4.021951 2.686501 4.590662 2.147846 41 H 4.900496 7.147467 6.293475 9.781186 6.924263 42 H 7.639223 10.054425 9.630716 13.933063 10.621332 43 H 6.510205 8.773479 8.659130 13.614189 9.865133 44 H 3.389481 5.162136 5.012135 9.861821 6.124748 45 H 2.567877 3.954240 3.546387 8.108526 4.479406 46 H 2.769444 4.792786 4.198930 8.597051 5.102473 47 H 2.685321 4.465121 4.391717 9.445823 5.586987 48 H 3.436884 5.698998 5.407387 10.257697 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073286 9.029012 7.928274 6.721077 27 C 8.705550 9.613109 9.370694 8.156628 7.073597 28 C 10.085668 10.994648 10.729911 9.494990 8.434885 29 C 10.841085 11.849026 11.710619 10.531144 9.390526 30 C 10.317576 11.424329 11.447892 10.363331 9.135162 31 C 8.963796 10.093221 10.176066 9.142628 7.883914 32 H 7.917717 8.355811 8.079530 7.322122 6.826747 33 H 9.088025 10.045281 10.103827 9.211443 8.163329 34 H 5.109456 5.999498 5.842553 4.729574 3.542747 35 H 6.797255 8.065738 8.394294 7.543095 6.170720 36 H 2.929114 4.246173 5.260307 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061005 8.686966 7.420024 6.437883 42 H 11.917869 12.915110 12.748391 11.548527 10.429311 43 H 11.041038 12.199881 12.307101 11.269291 10.008646 44 H 7.079156 8.231554 8.542495 7.773702 6.544851 45 H 5.410651 6.504520 6.799894 6.087538 4.905417 46 H 6.455629 7.444951 7.325050 6.171689 4.940288 47 H 6.781540 7.939879 8.095298 7.133400 5.819727 48 H 7.837388 8.942271 8.944808 7.837669 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621143 6.441421 7.202621 7.212408 33 H 3.159427 3.675131 4.079826 4.074785 3.605332 34 H 3.200655 3.616968 4.999443 5.880500 5.636457 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308960 8.319969 9.601898 10.029280 9.214233 37 H 8.332922 9.145082 10.510846 11.152263 10.504631 38 H 10.048670 10.634187 12.017440 12.841755 12.370587 39 H 8.152604 8.197132 9.483155 10.611974 10.585469 40 H 5.907125 6.143101 7.482444 8.487868 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971733 4.037021 45 H 3.460847 4.488794 5.708103 6.128455 5.422336 46 H 3.319676 3.649367 4.728943 5.435010 5.218840 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010018 4.969378 0.000000 35 H 2.826930 7.126644 4.785356 3.487392 0.000000 36 H 7.859424 8.783181 8.577352 5.236167 5.210873 37 H 9.129090 8.378742 9.263236 5.637357 6.806615 38 H 11.024125 9.108238 10.881003 7.021751 8.932116 39 H 9.440398 7.369264 9.486297 5.014754 8.081941 40 H 7.132131 6.466944 7.583434 2.759755 5.632371 41 H 3.363346 5.283851 4.234952 3.181684 4.520639 42 H 3.383818 7.982226 4.839166 6.933178 6.051494 43 H 2.132395 7.998785 4.107303 6.554534 4.561649 44 H 2.797582 5.158134 2.682906 3.643481 2.564175 45 H 4.097904 4.599052 3.786459 2.557942 3.027844 46 H 4.243010 7.410250 6.252577 2.657543 3.060027 47 H 4.430191 8.593116 6.840825 3.887162 2.515055 48 H 3.071198 7.888896 5.748347 3.758129 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744078 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818513 10.104422 7.357868 5.461436 42 H 11.090580 12.234543 13.913007 11.588425 9.506437 43 H 9.720784 11.144199 13.114227 11.544341 9.240904 44 H 6.057816 7.089668 9.035798 8.288344 6.108136 45 H 4.862728 5.513359 7.320660 6.657519 4.598244 46 H 5.800484 6.886165 8.469138 6.398751 4.061200 47 H 5.352214 6.962540 8.868298 7.552922 5.162302 48 H 6.692204 8.111073 9.929693 8.105320 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970750 4.510910 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388984 6.052363 4.763452 4.409807 47 H 4.893708 6.871960 5.985337 4.911935 4.828101 48 H 3.557459 5.133459 4.547528 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715222920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000007 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000465 0.000000104 2 9 0.000000276 0.000000939 0.000000566 3 9 -0.000000120 0.000000522 0.000000031 4 8 -0.000000049 0.000000020 -0.000000041 5 7 0.000000463 -0.000000014 0.000000411 6 7 0.000000553 -0.000000480 0.000000347 7 7 0.000000706 -0.000000342 0.000000628 8 7 -0.000000128 -0.000000003 -0.000000193 9 7 -0.000000423 -0.000001845 -0.000000862 10 6 0.000000701 -0.000000538 0.000000369 11 6 0.000000768 -0.000000085 0.000000441 12 6 0.000000346 0.000000122 0.000000323 13 6 0.000000021 0.000000284 0.000000131 14 6 -0.000000105 0.000000528 0.000000050 15 6 -0.000000411 0.000000697 -0.000000139 16 6 -0.000000094 0.000000312 0.000000019 17 6 -0.000000135 0.000000070 -0.000000089 18 6 -0.000000216 -0.000000119 -0.000000168 19 6 -0.000000664 -0.000001397 -0.000001015 20 6 -0.000000250 -0.000000495 -0.000000388 21 6 -0.000000160 -0.000000670 -0.000000247 22 6 -0.000000057 -0.000001072 -0.000000510 23 6 -0.000000319 -0.000001208 -0.000000593 24 6 -0.000000445 -0.000001055 -0.000000478 25 6 -0.000000325 -0.000000720 -0.000000521 26 6 -0.000000002 0.000000540 0.000000252 27 6 -0.000000015 0.000000420 0.000000065 28 6 -0.000000092 0.000000677 0.000000106 29 6 0.000000082 0.000000915 0.000000392 30 6 0.000000232 0.000000999 0.000000475 31 6 0.000000279 0.000000803 0.000000281 32 1 0.000000710 -0.000000861 0.000000367 33 1 0.000000725 0.000000213 0.000000680 34 1 -0.000000116 -0.000000107 -0.000000118 35 1 0.000000021 0.000000735 0.000000233 36 1 -0.000000111 0.000000037 -0.000000078 37 1 -0.000000069 -0.000000545 -0.000000221 38 1 -0.000000187 -0.000001134 -0.000000513 39 1 -0.000000577 -0.000001124 -0.000000784 40 1 -0.000000441 -0.000000532 -0.000000521 41 1 -0.000000132 0.000000184 -0.000000061 42 1 0.000000101 0.000001070 0.000000403 43 1 0.000000322 0.000001241 0.000000626 44 1 0.000000471 0.000000373 0.000000512 45 1 0.000000362 -0.000000008 0.000000303 46 1 -0.000000514 0.000000478 -0.000000297 47 1 -0.000000512 0.000000841 -0.000000189 48 1 -0.000000404 0.000000871 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000047 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.70122378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 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D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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 0.000023 0.000004 NO Predicted change in Energy=-1.438633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977362 7.926603 6.672199 2 9 0 -1.993586 10.817230 2.821819 3 9 0 2.363555 9.382201 -0.058452 4 8 0 1.085030 8.419803 4.465503 5 7 0 1.126375 11.195090 5.090726 6 7 0 2.138341 10.916549 5.943584 7 7 0 2.709307 12.614130 4.570807 8 7 0 -0.491440 7.381720 6.489780 9 7 0 3.767691 4.254619 11.992258 10 6 0 3.059533 11.790707 5.592855 11 6 0 1.488256 12.206426 4.283108 12 6 0 -0.102306 10.427912 5.114144 13 6 0 -0.055358 9.191510 4.177611 14 6 0 -1.350359 8.337793 4.372572 15 6 0 -1.366086 7.115836 3.443470 16 6 0 -1.476984 7.878970 5.802316 17 6 0 -2.193302 7.229905 8.033603 18 6 0 -0.873910 7.013868 7.765436 19 6 0 2.984738 4.723053 11.280280 20 6 0 0.121517 6.431386 8.682715 21 6 0 -0.114371 6.372680 10.060456 22 6 0 0.817983 5.811213 10.914695 23 6 0 2.013827 5.303013 10.398427 24 6 0 2.264728 5.363649 9.025150 25 6 0 1.323212 5.924290 8.178938 26 6 0 0.067495 9.650293 2.727965 27 6 0 1.176741 9.297974 1.963416 28 6 0 1.279863 9.738299 0.655715 29 6 0 0.315438 10.527909 0.056547 30 6 0 -0.796427 10.886758 0.807886 31 6 0 -0.896783 10.445711 2.113903 32 1 0 4.015528 11.841473 6.094913 33 1 0 0.838756 12.610010 3.519891 34 1 0 0.919195 7.979476 5.321644 35 1 0 -2.207801 8.972035 4.139009 36 1 0 -2.743515 7.004437 8.934295 37 1 0 -1.027571 6.783639 10.475246 38 1 0 0.628554 5.771736 11.980934 39 1 0 3.192374 4.969782 8.626540 40 1 0 1.512457 5.966182 7.113603 41 1 0 1.953125 8.682006 2.395802 42 1 0 0.435103 10.851233 -0.970226 43 1 0 -1.586107 11.502905 0.395100 44 1 0 -0.929117 11.081865 4.838002 45 1 0 -0.242600 10.104490 6.144836 46 1 0 -0.482444 6.499391 3.616571 47 1 0 -2.255716 6.510046 3.627326 48 1 0 -1.374937 7.425204 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649278 4.234056 4.798646 0.000000 5 N 5.479482 3.876193 5.597429 2.845141 0.000000 6 N 5.970014 5.179585 6.199144 3.086733 1.352415 7 N 7.663352 5.329636 5.656408 4.499082 2.188530 8 N 2.551467 5.245294 7.418373 2.767774 4.372238 9 N 9.342496 12.663220 13.171307 9.010964 10.137941 10 C 7.248475 5.844683 6.182439 4.066027 2.084225 11 C 6.630716 4.023489 5.252765 3.812397 1.343877 12 C 4.117041 2.997210 5.824924 2.421363 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994359 5.875195 2.438541 3.848910 15 C 3.698411 3.805328 5.595542 2.958522 5.056296 16 C 1.734964 4.217062 7.166453 2.939981 4.275570 17 C 1.718592 6.330204 9.533030 4.989454 5.950082 18 C 2.540229 6.337080 8.792236 4.087011 5.351433 19 C 8.188026 11.552846 12.274378 7.982232 9.146111 20 C 3.985085 7.619672 9.494317 4.760992 6.050207 21 C 4.700179 8.699617 10.843875 6.077234 7.035148 22 C 6.072750 9.922690 11.642625 6.961906 7.937245 23 C 6.758695 10.191709 11.229800 6.765843 7.979714 24 C 6.291630 9.292798 9.933295 5.614459 7.126096 25 C 4.977395 7.977515 8.994112 4.480393 6.112049 26 C 5.272499 2.370360 3.620481 2.359771 3.015006 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142538 30 C 6.921645 2.343918 3.605512 4.796239 4.704779 31 C 5.608277 1.357258 4.059555 3.682649 3.676440 32 H 8.034922 6.918936 6.829417 4.790681 3.126245 33 H 6.814257 3.423964 5.054533 4.302634 2.133598 34 H 4.124312 4.773496 5.744497 0.976917 3.230545 35 H 2.846437 2.277196 6.219663 3.354742 4.118794 36 H 2.454007 7.243076 10.611570 6.052365 6.878274 37 H 4.423937 8.705055 11.367104 6.577015 7.286525 38 H 6.769693 10.780632 12.688282 7.981374 8.782686 39 H 7.115327 9.735585 9.776782 5.801532 7.451497 40 H 4.919000 7.365080 7.989488 3.635297 5.619837 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865948 4.503254 2.590041 5.990109 6.109929 43 H 7.357139 2.554438 4.505876 5.762696 5.431501 44 H 4.185124 2.295239 6.140505 3.358886 2.074063 45 H 3.535567 3.823140 6.767165 2.724138 2.043196 46 H 4.195046 4.643158 5.469561 2.620237 5.177936 47 H 3.434917 4.389691 6.570533 3.938311 5.960681 48 H 4.593048 3.474046 4.882175 3.364398 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426924 0.000000 9 N 9.144536 11.228515 7.628645 0.000000 10 C 1.317482 1.358406 5.731758 9.911936 0.000000 11 C 2.200812 1.319075 5.662719 11.307434 2.087384 12 C 2.438695 3.602768 3.364978 10.019724 3.476148 13 C 3.302534 4.417273 2.968439 10.002865 4.296660 14 C 4.614010 5.899767 2.476770 10.046212 5.732265 15 C 5.742559 6.936206 3.180520 10.374199 6.786779 16 C 4.724131 6.439208 1.300447 8.885828 5.993793 17 C 6.059921 8.063275 2.302774 7.749627 7.372275 18 C 5.255827 7.376180 1.381629 6.857401 6.558222 19 C 8.219251 10.361562 6.488544 1.157307 9.072162 20 C 5.629130 7.863254 2.467350 5.383862 6.848467 21 C 6.532234 8.778673 3.729620 4.825811 7.706370 22 C 7.247051 9.492192 4.874521 3.504983 8.312694 23 C 7.167490 9.375355 5.086738 2.591422 8.141081 24 C 6.351906 8.521050 4.254077 3.506077 7.329354 25 C 5.530270 7.726178 2.875816 4.827493 6.642100 26 C 4.028897 4.377164 4.428328 11.341600 4.662752 27 C 4.402976 4.488222 5.190648 11.520682 4.788679 28 C 5.485145 5.063759 6.536611 12.836559 5.635153 29 C 6.175048 5.519190 7.206666 13.918815 6.306775 30 C 5.915162 5.425270 6.682981 13.780661 6.211399 31 C 4.909187 4.872607 5.357298 12.556625 5.437330 32 H 2.098146 2.150840 6.352800 9.612515 1.081002 33 H 3.229708 2.145554 6.158301 12.254477 3.146472 34 H 3.240296 5.024766 1.926589 8.153870 4.379507 35 H 5.091814 6.134269 3.316793 10.937734 6.148446 36 H 6.934081 8.957787 3.345121 7.701198 8.230976 37 H 6.902166 9.100620 4.065596 5.629547 8.100178 38 H 8.074537 10.298441 5.830884 3.486539 9.107427 39 H 6.608576 8.667086 4.894249 3.488625 7.466319 40 H 5.125115 7.217581 2.531502 5.640639 6.215401 41 H 4.196933 4.556759 4.942399 10.723170 4.594487 42 H 7.120818 6.243625 8.279354 14.921376 7.130517 43 H 6.708278 6.092777 7.438251 14.686554 6.977210 44 H 3.264803 3.956938 4.075660 10.947816 4.120872 45 H 2.523652 4.182059 2.755791 9.192158 3.748612 46 H 5.638686 6.963323 3.005648 9.656852 6.667033 47 H 6.640034 7.924737 3.473633 10.551799 7.746003 48 H 6.091841 6.952067 4.187234 11.338753 6.995379 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388745 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896301 3.918946 2.562302 1.535140 0.000000 16 C 5.461458 2.976647 2.526549 1.506891 2.481698 17 C 7.237807 4.808612 4.825699 3.916773 4.665471 18 C 6.683495 4.390947 4.276054 3.673052 4.351095 19 C 10.353779 8.949663 8.925088 8.920529 9.277427 20 C 7.387531 5.362556 5.286353 4.937423 5.489183 21 C 8.365331 6.396174 6.523584 6.143400 6.775218 22 C 9.237206 7.470424 7.587980 7.340619 7.892490 23 C 9.237449 7.659389 7.622367 7.539135 7.942390 24 C 8.361428 6.822431 6.598026 6.600066 6.885355 25 C 7.393915 5.630957 5.346569 5.240363 5.574653 26 C 3.312227 2.515427 1.525467 2.537262 2.998429 27 C 3.733244 3.583268 2.536151 3.621079 3.663093 28 C 4.392386 4.718426 3.805988 4.763876 4.652949 29 C 4.696460 5.075805 4.348174 5.118551 5.093232 30 C 4.363309 4.385910 3.844229 4.417132 4.635803 31 C 3.673415 3.103701 2.557324 3.122601 3.616083 32 H 3.130963 4.462804 5.222113 6.635886 7.636986 33 H 1.080384 2.861607 3.594186 4.875565 5.920567 34 H 4.389703 2.661082 1.930697 2.485962 3.081545 35 H 4.913542 2.739265 2.163948 1.091797 2.153540 36 H 8.161012 5.769724 5.885195 4.952578 5.662056 37 H 8.606892 6.548148 6.811992 6.305728 7.047752 38 H 10.069799 8.328681 8.547189 8.269699 8.869808 39 H 8.610369 7.278944 6.940009 7.076452 7.228369 40 H 6.852221 5.149012 4.634742 4.618820 4.803914 41 H 4.024869 3.829148 2.732846 3.865115 3.816760 42 H 5.526590 6.122710 5.430972 6.168529 6.056252 43 H 5.006322 5.062277 4.689683 5.088594 5.346713 44 H 2.723277 1.089737 2.184722 2.814960 4.226706 45 H 3.298489 1.089316 2.176825 2.736653 4.182303 46 H 6.074388 4.221434 2.782926 2.168994 1.091234 47 H 6.848075 4.711420 3.512071 2.171571 1.091891 48 H 5.883467 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605854 5.700098 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717773 3.027362 2.501027 3.716680 1.399021 22 C 5.973183 4.402410 3.771831 2.452054 2.418969 23 C 6.320250 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933569 3.763130 2.452425 2.418817 25 C 4.160554 3.753881 2.487069 3.717789 1.398217 26 C 3.869707 6.254540 5.763081 10.292234 6.769293 27 C 4.877805 7.244395 6.563974 10.535782 7.381044 28 C 6.127382 8.531596 7.912610 11.871843 8.758434 29 C 6.575980 8.989106 8.555116 12.914863 9.551433 30 C 5.869777 8.217957 7.963215 12.726331 9.094278 31 C 4.530914 6.860409 6.611951 11.482050 7.765374 32 H 6.778992 7.973371 7.071281 8.866930 7.150460 33 H 5.740632 7.649346 7.230123 11.270889 8.083599 34 H 2.445981 4.195738 3.181155 7.097612 3.785456 35 H 2.120253 4.266507 4.331819 9.798675 5.703147 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820581 2.742208 2.723909 4.581780 2.158159 38 H 6.859231 5.066611 4.644428 2.672500 3.401540 39 H 6.184054 5.870710 4.631896 2.673261 3.401412 40 H 3.783515 4.021945 2.686500 4.590662 2.147846 41 H 4.900496 7.147465 6.293472 9.781180 6.924259 42 H 7.639224 10.054425 9.630716 13.933058 10.621330 43 H 6.510207 8.773479 8.659130 13.614189 9.865133 44 H 3.389484 5.162134 5.012137 9.861830 6.124754 45 H 2.567872 3.954228 3.546384 8.108536 4.479409 46 H 2.769445 4.792792 4.198930 8.597043 5.102471 47 H 2.685322 4.465128 4.391717 9.445813 5.586983 48 H 3.436884 5.699002 5.407387 10.257690 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033757 9.073275 9.029011 7.928284 6.721089 27 C 8.705537 9.613096 9.370690 8.156636 7.073606 28 C 10.085655 10.994635 10.729907 9.494996 8.434893 29 C 10.841073 11.849015 11.710616 10.531151 9.390535 30 C 10.317565 11.424319 11.447891 10.363340 9.135172 31 C 8.963786 10.093212 10.176066 9.142638 7.883925 32 H 7.917657 8.355754 8.079511 7.322144 6.826769 33 H 9.087999 10.045257 10.103823 9.211461 8.163349 34 H 5.109442 5.999486 5.842551 4.729584 3.542760 35 H 6.797251 8.065735 8.394294 7.543098 6.170723 36 H 2.929122 4.246179 5.260306 5.270952 4.274991 37 H 1.083915 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267675 9.060990 8.686961 7.420030 6.437892 42 H 11.917857 12.915098 12.748388 11.548534 10.429320 43 H 11.041029 12.199872 12.307100 11.269301 10.008657 44 H 7.079143 8.231545 8.542504 7.773728 6.544878 45 H 5.410631 6.504508 6.799903 6.087567 4.905447 46 H 6.455632 7.444952 7.325043 6.171676 4.940276 47 H 6.781547 7.939882 8.095290 7.133382 5.819708 48 H 7.837390 8.942270 8.944803 7.837660 6.554618 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632457 5.621154 6.441435 7.202637 7.212423 33 H 3.159417 3.675110 4.079805 4.074771 3.605329 34 H 3.200655 3.616968 4.999442 5.880499 5.636458 35 H 2.761893 4.036653 4.988416 5.045193 4.093229 36 H 7.308957 8.319968 9.601898 10.029280 9.214233 37 H 8.332901 9.145059 10.510825 11.152242 10.504611 38 H 10.048653 10.634168 12.017421 12.841738 12.370571 39 H 8.152622 8.197148 9.483169 10.611989 10.585485 40 H 5.907149 6.143123 7.482465 8.487888 8.324967 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737679 3.984990 4.916938 4.971729 4.037017 45 H 3.460847 4.488794 5.708103 6.128454 5.422334 46 H 3.319675 3.649367 4.728945 5.435011 5.218840 47 H 4.008405 4.724712 5.634927 5.958567 5.406883 48 H 2.672291 3.194740 3.928181 4.238170 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475136 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010014 4.969369 0.000000 35 H 2.826932 7.126644 4.785361 3.487391 0.000000 36 H 7.859423 8.783147 8.577347 5.236162 5.210873 37 H 9.129070 8.378654 9.263192 5.637334 6.806608 38 H 11.024110 9.108158 10.880966 7.021733 8.932111 39 H 9.440415 7.369319 9.486330 5.014773 8.081946 40 H 7.132153 6.467004 7.583474 2.759788 5.632377 41 H 3.363347 5.283859 4.234928 3.181684 4.520641 42 H 3.383818 7.982244 4.839152 6.933178 6.051497 43 H 2.132395 7.998801 4.107306 6.554534 4.561651 44 H 2.797579 5.158134 2.682912 3.643485 2.564177 45 H 4.097903 4.599049 3.786462 2.557948 3.027839 46 H 4.243010 7.410248 6.252566 2.657540 3.060027 47 H 4.430193 8.593114 6.840823 3.887158 2.515056 48 H 3.071199 7.888901 5.748342 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316840 0.000000 38 H 4.708759 2.456378 0.000000 39 H 6.282461 4.951336 4.297472 0.000000 40 H 4.744068 4.291924 4.950758 2.470610 0.000000 41 H 8.223415 8.818490 10.104401 7.357883 5.461459 42 H 11.090581 12.234523 13.912989 11.588440 9.506456 43 H 9.720784 11.144181 13.114212 11.544357 9.240924 44 H 6.057811 7.089638 9.035778 8.288382 6.108179 45 H 4.862714 5.513319 7.320636 6.657562 4.598296 46 H 5.800491 6.886173 8.469142 6.398732 4.061178 47 H 5.352222 6.962556 8.868307 7.552896 5.162270 48 H 6.692209 8.111077 9.929694 8.105308 5.719413 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970745 4.510907 0.000000 45 H 4.571644 7.186169 6.067952 1.770419 0.000000 46 H 3.490857 6.388985 6.052363 4.763453 4.409806 47 H 4.893711 6.871965 5.985341 4.911938 4.828097 48 H 3.557464 5.133463 4.547529 4.419071 4.744121 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718301479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000018 0.000007 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2367 2298. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000000451 0.000000053 2 9 0.000000412 0.000000868 0.000000451 3 9 -0.000000210 0.000000546 0.000000028 4 8 -0.000000138 0.000000017 -0.000000069 5 7 0.000000596 -0.000000227 0.000000412 6 7 0.000000560 -0.000000437 0.000000152 7 7 0.000000822 -0.000000370 0.000000412 8 7 -0.000000220 0.000000019 -0.000000134 9 7 -0.000000611 -0.000001744 -0.000001037 10 6 0.000000595 -0.000000598 0.000000570 11 6 0.000000601 0.000000097 0.000000709 12 6 0.000000362 0.000000203 0.000000385 13 6 0.000000190 0.000000291 0.000000138 14 6 -0.000000056 0.000000528 0.000000137 15 6 -0.000000408 0.000000649 -0.000000156 16 6 -0.000000255 0.000000317 -0.000000015 17 6 -0.000000122 0.000000130 -0.000000043 18 6 -0.000000107 -0.000000255 -0.000000159 19 6 -0.000000033 -0.000001755 -0.000000419 20 6 -0.000000191 -0.000000526 -0.000000209 21 6 -0.000000204 -0.000000691 -0.000000523 22 6 -0.000000638 -0.000000866 -0.000000463 23 6 -0.000000364 -0.000001185 -0.000000691 24 6 -0.000000429 -0.000000906 -0.000001019 25 6 -0.000000462 -0.000000575 -0.000000483 26 6 0.000000225 0.000000492 0.000000059 27 6 -0.000000115 0.000000428 0.000000128 28 6 0.000000161 0.000000451 0.000000287 29 6 0.000000143 0.000000955 0.000000185 30 6 0.000000106 0.000001092 0.000000463 31 6 -0.000000002 0.000000822 0.000000698 32 1 0.000000726 -0.000000847 0.000000327 33 1 0.000000720 0.000000229 0.000000649 34 1 -0.000000118 -0.000000061 -0.000000128 35 1 -0.000000000 0.000000769 0.000000192 36 1 -0.000000097 0.000000030 -0.000000084 37 1 -0.000000030 -0.000000646 -0.000000218 38 1 -0.000000179 -0.000001232 -0.000000413 39 1 -0.000000466 -0.000001113 -0.000000752 40 1 -0.000000396 -0.000000508 -0.000000462 41 1 -0.000000202 0.000000233 -0.000000093 42 1 0.000000104 0.000001086 0.000000336 43 1 0.000000278 0.000001285 0.000000597 44 1 0.000000479 0.000000344 0.000000484 45 1 0.000000364 0.000000021 0.000000306 46 1 -0.000000532 0.000000492 -0.000000298 47 1 -0.000000517 0.000000835 -0.000000200 48 1 -0.000000394 0.000000862 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000080 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.09D-11 DEPred=-1.44D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.09244002D-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= 2.43473505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.242504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926598 6.672198 2 9 0 -1.993577 10.817241 2.821831 3 9 0 2.363536 9.382180 -0.058466 4 8 0 1.085031 8.419794 4.465499 5 7 0 1.126393 11.195087 5.090716 6 7 0 2.138372 10.916537 5.943555 7 7 0 2.709315 12.614136 4.570790 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767687 4.254628 11.992272 10 6 0 3.059557 11.790701 5.592823 11 6 0 1.488260 12.206435 4.283106 12 6 0 -0.102289 10.427910 5.114146 13 6 0 -0.055353 9.191509 4.177612 14 6 0 -1.350359 8.337799 4.372577 15 6 0 -1.366095 7.115843 3.443474 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193307 7.229897 8.033601 18 6 0 -0.873914 7.013867 7.765439 19 6 0 2.984734 4.723061 11.280291 20 6 0 0.121513 6.431386 8.682719 21 6 0 -0.114403 6.372626 10.060453 22 6 0 0.817950 5.811161 10.914694 23 6 0 2.013823 5.303018 10.398436 24 6 0 2.264752 5.363708 9.025166 25 6 0 1.323236 5.924345 8.178951 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279851 9.738286 0.655708 29 6 0 0.315428 10.527904 0.056545 30 6 0 -0.796429 10.886761 0.807891 31 6 0 -0.896781 10.445715 2.113909 32 1 0 4.015560 11.841463 6.094867 33 1 0 0.838748 12.610026 3.519904 34 1 0 0.919199 7.979474 5.321643 35 1 0 -2.207797 8.972047 4.139016 36 1 0 -2.743523 7.004424 8.934290 37 1 0 -1.027626 6.783538 10.475237 38 1 0 0.628498 5.771641 11.980927 39 1 0 3.192420 4.969885 8.626563 40 1 0 1.512502 5.966278 7.113622 41 1 0 1.953117 8.681990 2.395791 42 1 0 0.435089 10.851225 -0.970229 43 1 0 -1.586108 11.502913 0.395110 44 1 0 -0.929101 11.081865 4.838010 45 1 0 -0.242575 10.104489 6.144839 46 1 0 -0.482458 6.499391 3.616574 47 1 0 -2.255730 6.510059 3.627331 48 1 0 -1.374946 7.425211 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914161 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649282 4.234056 4.798647 0.000000 5 N 5.479501 3.876186 5.597431 2.845146 0.000000 6 N 5.970044 5.179578 6.199130 3.086730 1.352415 7 N 7.663371 5.329623 5.656422 4.499098 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372241 9 N 9.342498 12.663216 13.171321 9.010969 10.137942 10 C 7.248502 5.844672 6.182435 4.066034 2.084225 11 C 6.630729 4.023477 5.252787 3.812415 1.343877 12 C 4.117056 2.997208 5.824926 2.421364 1.448713 13 C 4.044887 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994357 5.875192 2.438541 3.848911 15 C 3.698401 3.805329 5.595535 2.958521 5.056297 16 C 1.734963 4.217059 7.166452 2.939983 4.275576 17 C 1.718592 6.330204 9.533031 4.989460 5.950102 18 C 2.540229 6.337079 8.792240 4.087016 5.351446 19 C 8.188028 11.552843 12.274392 7.982237 9.146114 20 C 3.985085 7.619669 9.494323 4.760996 6.050217 21 C 4.700176 8.699629 10.843898 6.077257 7.035197 22 C 6.072747 9.922699 11.642648 6.961927 7.937287 23 C 6.758696 10.191705 11.229811 6.765847 7.979718 24 C 6.291633 9.292780 9.933289 5.614443 7.126060 25 C 4.977398 7.977495 8.994103 4.480373 6.112010 26 C 5.272501 2.370360 3.620481 2.359772 3.015003 27 C 6.427275 3.618835 2.345969 2.653307 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834292 3.614143 2.349607 4.947250 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704774 31 C 5.608278 1.357258 4.059555 3.682649 3.676434 32 H 8.034954 6.918925 6.829405 4.790685 3.126245 33 H 6.814262 3.423952 5.054572 4.302656 2.133599 34 H 4.124318 4.773494 5.744499 0.976916 3.230546 35 H 2.846438 2.277193 6.219658 3.354741 4.118793 36 H 2.454006 7.243076 10.611571 6.052371 6.878297 37 H 4.423932 8.705082 11.367138 6.577052 7.286606 38 H 6.769690 10.780650 12.688315 7.981404 8.782749 39 H 7.115332 9.735557 9.776765 5.801502 7.451431 40 H 4.919006 7.365047 7.989462 3.635249 5.619758 41 H 6.570230 4.507461 2.584974 2.259648 3.776473 42 H 8.865945 4.503254 2.590041 5.990110 6.109926 43 H 7.357137 2.554438 4.505877 5.762697 5.431495 44 H 4.185134 2.295237 6.140510 3.358886 2.074062 45 H 3.535590 3.823141 6.767166 2.724136 2.043196 46 H 4.195035 4.643160 5.469559 2.620237 5.177939 47 H 3.434902 4.389689 6.570524 3.938311 5.960682 48 H 4.593040 3.474049 4.882165 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144543 11.228531 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911952 0.000000 11 C 2.200812 1.319075 5.662725 11.307442 2.087384 12 C 2.438696 3.602768 3.364974 10.019717 3.476148 13 C 3.302530 4.417278 2.968439 10.002866 4.296660 14 C 4.614011 5.899770 2.476770 10.046214 5.732268 15 C 5.742558 6.936212 3.180524 10.374209 6.786782 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059954 8.063299 2.302774 7.749629 7.372307 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219260 10.361579 6.488547 1.157307 9.072179 20 C 5.629149 7.863274 2.467350 5.383864 6.848491 21 C 6.532302 8.778737 3.729625 4.825812 7.706444 22 C 7.247110 9.492252 4.874525 3.504985 8.312762 23 C 7.167501 9.375372 5.086739 2.591423 8.141100 24 C 6.351866 8.521021 4.254074 3.506079 7.329320 25 C 5.530228 7.726147 2.875812 4.827495 6.642064 26 C 4.028886 4.377166 4.428328 11.341603 4.662746 27 C 4.402963 4.488232 5.190650 11.520691 4.788675 28 C 5.485131 5.063767 6.536613 12.836569 5.635146 29 C 6.175034 5.519190 7.206667 13.918823 6.306764 30 C 5.915149 5.425262 6.682979 13.780664 6.211386 31 C 4.909176 4.872600 5.357296 12.556626 5.437319 32 H 2.098146 2.150840 6.352815 9.612538 1.081002 33 H 3.229708 2.145554 6.158304 12.254484 3.146472 34 H 3.240293 5.024777 1.926593 8.153873 4.379513 35 H 5.091816 6.134267 3.316793 10.937736 6.148446 36 H 6.934120 8.957815 3.345121 7.701200 8.231014 37 H 6.902272 9.100719 4.065605 5.629547 8.100291 38 H 8.074623 10.298528 5.830890 3.486540 9.107525 39 H 6.608496 8.667021 4.894244 3.488627 7.466242 40 H 5.125021 7.217505 2.531493 5.640640 6.215313 41 H 4.196921 4.556777 4.942402 10.723182 4.594487 42 H 7.120804 6.243624 8.279354 14.921385 7.130505 43 H 6.708266 6.092764 7.438249 14.686556 6.977195 44 H 3.264805 3.956934 4.075651 10.947805 4.120872 45 H 2.523657 4.182058 2.755786 9.192146 3.748615 46 H 5.638685 6.963336 3.005652 9.656863 6.667038 47 H 6.640035 7.924742 3.473640 10.551812 7.746007 48 H 6.091835 6.952069 4.187237 11.338762 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506890 2.481697 17 C 7.237822 4.808624 4.825704 3.916773 4.665464 18 C 6.683507 4.390951 4.276058 3.673052 4.351094 19 C 10.353788 8.949657 8.925089 8.920532 9.277436 20 C 7.387543 5.362556 5.286355 4.937423 5.489185 21 C 8.365381 6.396204 6.523604 6.143405 6.775213 22 C 9.237251 7.470446 7.587996 7.340624 7.892488 23 C 9.237458 7.659384 7.622368 7.539137 7.942397 24 C 8.361398 6.822397 6.598009 6.600062 6.885369 25 C 7.393882 5.630919 5.346549 5.240359 5.574667 26 C 3.312234 2.515427 1.525467 2.537261 2.998428 27 C 3.733261 3.583269 2.536151 3.621077 3.663089 28 C 4.392403 4.718428 3.805988 4.763872 4.652944 29 C 4.696468 5.075806 4.348174 5.118547 5.093227 30 C 4.363308 4.385910 3.844229 4.417129 4.635800 31 C 3.673413 3.103700 2.557324 3.122598 3.616082 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594197 4.875567 5.920576 34 H 4.389714 2.661077 1.930696 2.485963 3.081549 35 H 4.913538 2.739266 2.163947 1.091797 2.153539 36 H 8.161030 5.769738 5.885201 4.952578 5.662047 37 H 8.606973 6.548205 6.812027 6.305739 7.047742 38 H 10.069867 8.328720 8.547215 8.269706 8.869802 39 H 8.610310 7.278889 6.939979 7.076446 7.228389 40 H 6.852151 5.148944 4.634700 4.618811 4.803937 41 H 4.024892 3.829149 2.732846 3.865113 3.816756 42 H 5.526598 6.122711 5.430973 6.168526 6.056247 43 H 5.006315 5.062278 4.689683 5.088592 5.346711 44 H 2.723271 1.089737 2.184721 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074400 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717791 1.398217 26 C 3.869707 6.254543 5.763083 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535790 7.381049 28 C 6.127381 8.531597 7.912613 11.871852 8.758439 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869774 8.217957 7.963215 12.726334 9.094279 31 C 4.530912 6.860410 6.611951 11.482051 7.765374 32 H 6.779007 7.973409 7.071312 8.866954 7.150491 33 H 5.740634 7.649353 7.230130 11.270896 8.083606 34 H 2.445985 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021954 2.686501 4.590663 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639222 10.054424 9.630717 13.933066 10.621334 43 H 6.510204 8.773478 8.659129 13.614190 9.865132 44 H 3.389480 5.162139 5.012135 9.861820 6.124748 45 H 2.567878 3.954245 3.546390 8.108524 4.479407 46 H 2.769444 4.792783 4.198929 8.597053 5.102473 47 H 2.685321 4.465118 4.391716 9.445826 5.586987 48 H 3.436883 5.698996 5.407386 10.257699 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073292 9.029014 7.928270 6.721072 27 C 8.705558 9.613116 9.370697 8.156625 7.073593 28 C 10.085675 10.994656 10.729914 9.494987 8.434881 29 C 10.841091 11.849033 11.710622 10.531141 9.390522 30 C 10.317581 11.424334 11.447893 10.363327 9.135157 31 C 8.963801 10.093226 10.176066 9.142623 7.883908 32 H 7.917743 8.355836 8.079537 7.322109 6.826735 33 H 9.088039 10.045294 10.103829 9.211434 8.163320 34 H 5.109463 5.999504 5.842554 4.729569 3.542741 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267699 9.061014 8.686970 7.420021 6.437880 42 H 11.917875 12.915116 12.748394 11.548525 10.429308 43 H 11.041043 12.199885 12.307101 11.269287 10.008641 44 H 7.079165 8.231561 8.542494 7.773692 6.544840 45 H 5.410662 6.504529 6.799893 6.087526 4.905404 46 H 6.455626 7.444949 7.325051 6.171693 4.940293 47 H 6.781535 7.939875 8.095300 7.133407 5.819734 48 H 7.837387 8.942270 8.944809 7.837671 6.554628 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621144 6.441421 7.202620 7.212407 33 H 3.159434 3.675142 4.079838 4.074794 3.605337 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093224 36 H 7.308961 8.319971 9.601899 10.029279 9.214232 37 H 8.332934 9.145094 10.510858 11.152273 10.504641 38 H 10.048680 10.634198 12.017451 12.841765 12.370595 39 H 8.152595 8.197125 9.483148 10.611967 10.585461 40 H 5.907114 6.143090 7.482435 8.487859 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319676 3.649367 4.728944 5.435011 5.218841 47 H 4.008403 4.724707 5.634921 5.958560 5.406877 48 H 2.672289 3.194733 3.928173 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010019 4.969381 0.000000 35 H 2.826928 7.126645 4.785355 3.487393 0.000000 36 H 7.859423 8.783193 8.577355 5.236169 5.210873 37 H 9.129100 8.378781 9.263259 5.637368 6.806620 38 H 11.024133 9.108273 10.881022 7.021759 8.932119 39 H 9.440389 7.369235 9.486280 5.014744 8.081938 40 H 7.132120 6.466913 7.583413 2.759739 5.632367 41 H 3.363346 5.283853 4.234963 3.181686 4.520638 42 H 3.383818 7.982226 4.839175 6.933179 6.051491 43 H 2.132396 7.998783 4.107306 6.554534 4.561646 44 H 2.797580 5.158134 2.682903 3.643480 2.564174 45 H 4.097904 4.599053 3.786457 2.557940 3.027845 46 H 4.243011 7.410252 6.252583 2.657545 3.060027 47 H 4.430189 8.593118 6.840828 3.887164 2.515055 48 H 3.071198 7.888896 5.748351 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297473 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818525 10.104434 7.357861 5.461425 42 H 11.090580 12.234554 13.913017 11.588419 9.506429 43 H 9.720783 11.144208 13.114234 11.544332 9.240894 44 H 6.057819 7.089687 9.035811 8.288328 6.108116 45 H 4.862734 5.513381 7.320675 6.657500 4.598221 46 H 5.800480 6.886160 8.469135 6.398758 4.061209 47 H 5.352210 6.962531 8.868292 7.552933 5.162315 48 H 6.692201 8.111070 9.929691 8.105324 5.719431 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970750 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490856 6.388984 6.052364 4.763451 4.409807 47 H 4.893707 6.871957 5.985335 4.911934 4.828101 48 H 3.557456 5.133457 4.547528 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712752405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000030 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1637 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 0.000000499 0.000000139 2 9 0.000000155 0.000001014 0.000000602 3 9 -0.000000004 0.000000474 -0.000000005 4 8 -0.000000006 0.000000017 -0.000000101 5 7 0.000000399 -0.000000033 0.000000390 6 7 0.000000373 -0.000000448 0.000000541 7 7 0.000000855 -0.000000276 0.000000754 8 7 -0.000000084 -0.000000097 -0.000000182 9 7 -0.000000395 -0.000001857 -0.000000840 10 6 0.000000753 -0.000000498 0.000000059 11 6 0.000000748 -0.000000201 0.000000452 12 6 0.000000403 0.000000086 0.000000319 13 6 -0.000000142 0.000000359 0.000000138 14 6 -0.000000170 0.000000517 -0.000000034 15 6 -0.000000404 0.000000743 -0.000000128 16 6 0.000000046 0.000000320 -0.000000018 17 6 -0.000000050 0.000000008 -0.000000141 18 6 -0.000000307 0.000000011 -0.000000126 19 6 -0.000000753 -0.000001354 -0.000001106 20 6 -0.000000311 -0.000000465 -0.000000596 21 6 -0.000000129 -0.000000696 -0.000000099 22 6 0.000000250 -0.000001232 -0.000000463 23 6 -0.000000497 -0.000001108 -0.000000668 24 6 -0.000000434 -0.000001115 -0.000000248 25 6 -0.000000257 -0.000000764 -0.000000509 26 6 -0.000000159 0.000000574 0.000000398 27 6 0.000000012 0.000000429 0.000000054 28 6 -0.000000375 0.000000911 -0.000000024 29 6 -0.000000007 0.000000876 0.000000592 30 6 0.000000365 0.000000890 0.000000529 31 6 0.000000575 0.000000791 -0.000000088 32 1 0.000000676 -0.000000876 0.000000378 33 1 0.000000698 0.000000235 0.000000661 34 1 -0.000000125 -0.000000153 -0.000000124 35 1 0.000000053 0.000000691 0.000000278 36 1 -0.000000125 0.000000050 -0.000000068 37 1 -0.000000107 -0.000000460 -0.000000207 38 1 -0.000000163 -0.000001073 -0.000000577 39 1 -0.000000633 -0.000001150 -0.000000783 40 1 -0.000000464 -0.000000548 -0.000000557 41 1 -0.000000042 0.000000121 -0.000000022 42 1 0.000000098 0.000001050 0.000000470 43 1 0.000000372 0.000001193 0.000000645 44 1 0.000000532 0.000000378 0.000000573 45 1 0.000000356 -0.000000018 0.000000286 46 1 -0.000000493 0.000000457 -0.000000289 47 1 -0.000000509 0.000000848 -0.000000180 48 1 -0.000000408 0.000000879 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000115 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -6.82D-12 DEPred=-3.24D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.53877054D-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= 2.43473504D-03 Quartic linear search produced a step of -0.39585. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 0.00000 -0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 -0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 -0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 -0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 0.00000 -0.00000 0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 -0.00000 0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 -0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.09953 -0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 -0.00000 0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 -0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 0.00000 2.06162 A76 2.09914 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0.00000 -0.00000 0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 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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=-3.357316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926614 6.672205 2 9 0 -1.993581 10.817233 2.821822 3 9 0 2.363551 9.382188 -0.058454 4 8 0 1.085031 8.419798 4.465503 5 7 0 1.126381 11.195092 5.090717 6 7 0 2.138359 10.916548 5.943560 7 7 0 2.709300 12.614145 4.570791 8 7 0 -0.491441 7.381722 6.489784 9 7 0 3.767687 4.254610 11.992259 10 6 0 3.059543 11.790715 5.592828 11 6 0 1.488248 12.206439 4.283105 12 6 0 -0.102298 10.427911 5.114145 13 6 0 -0.055355 9.191509 4.177613 14 6 0 -1.350359 8.337796 4.372576 15 6 0 -1.366090 7.115838 3.443476 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193302 7.229915 8.033608 18 6 0 -0.873912 7.013871 7.765441 19 6 0 2.984734 4.723046 11.280281 20 6 0 0.121515 6.431386 8.682718 21 6 0 -0.114389 6.372645 10.060455 22 6 0 0.817964 5.811176 10.914693 23 6 0 2.013823 5.303008 10.398429 24 6 0 2.264739 5.363678 9.025156 25 6 0 1.323224 5.924320 8.178944 26 6 0 0.067497 9.650291 2.727967 27 6 0 1.176741 9.297967 1.963416 28 6 0 1.279862 9.738290 0.655715 29 6 0 0.315438 10.527902 0.056547 30 6 0 -0.796424 10.886755 0.807887 31 6 0 -0.896779 10.445710 2.113905 32 1 0 4.015543 11.841481 6.094875 33 1 0 0.838736 12.610026 3.519899 34 1 0 0.919196 7.979474 5.321646 35 1 0 -2.207798 8.972040 4.139013 36 1 0 -2.743516 7.004450 8.934301 37 1 0 -1.027601 6.783577 10.475243 38 1 0 0.628523 5.771672 11.980929 39 1 0 3.192397 4.969835 8.626548 40 1 0 1.512481 5.966238 7.113613 41 1 0 1.953124 8.681997 2.395801 42 1 0 0.435103 10.851224 -0.970227 43 1 0 -1.586103 11.502904 0.395102 44 1 0 -0.929111 11.081863 4.838006 45 1 0 -0.242585 10.104492 6.144839 46 1 0 -0.482452 6.499387 3.616580 47 1 0 -2.255724 6.510053 3.627330 48 1 0 -1.374937 7.425204 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649278 4.234056 4.798646 0.000000 5 N 5.479485 3.876187 5.597426 2.845147 0.000000 6 N 5.970027 5.179579 6.199125 3.086732 1.352415 7 N 7.663354 5.329623 5.656413 4.499098 2.188530 8 N 2.551466 5.245293 7.418374 2.767775 4.372246 9 N 9.342498 12.663220 13.171308 9.010965 10.137953 10 C 7.248485 5.844673 6.182427 4.066035 2.084225 11 C 6.630713 4.023477 5.252779 3.812414 1.343877 12 C 4.117041 2.997210 5.824924 2.421364 1.448713 13 C 4.044881 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875195 2.438541 3.848910 15 C 3.698411 3.805328 5.595541 2.958521 5.056297 16 C 1.734963 4.217061 7.166453 2.939981 4.275574 17 C 1.718592 6.330202 9.533031 4.989455 5.950088 18 C 2.540229 6.337080 8.792237 4.087013 5.351442 19 C 8.188028 11.552847 12.274380 7.982233 9.146123 20 C 3.985085 7.619671 9.494318 4.760993 6.050218 21 C 4.700178 8.699628 10.843886 6.077247 7.035184 22 C 6.072749 9.922699 11.642635 6.961917 7.937278 23 C 6.758696 10.191709 11.229801 6.765844 7.979725 24 C 6.291632 9.292788 9.933285 5.614447 7.126083 25 C 4.977397 7.977503 8.994102 4.480378 6.112032 26 C 5.272498 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658091 28 C 7.589747 4.070819 1.345819 4.036195 4.670661 29 C 7.834293 3.614142 2.349607 4.947249 5.142532 30 C 6.921643 2.343918 3.605512 4.796239 4.704772 31 C 5.608276 1.357258 4.059555 3.682649 3.676433 32 H 8.034936 6.918926 6.829397 4.790686 3.126245 33 H 6.814248 3.423951 5.054564 4.302655 2.133599 34 H 4.124313 4.773496 5.744497 0.976917 3.230550 35 H 2.846437 2.277195 6.219661 3.354741 4.118793 36 H 2.454007 7.243073 10.611570 6.052365 6.878279 37 H 4.423935 8.705076 11.367123 6.577036 7.286579 38 H 6.769692 10.780647 12.688298 7.981391 8.782732 39 H 7.115330 9.735568 9.776764 5.801512 7.451467 40 H 4.919003 7.365058 7.989467 3.635265 5.619795 41 H 6.570229 4.507461 2.584973 2.259646 3.776469 42 H 8.865947 4.503254 2.590041 5.990109 6.109922 43 H 7.357137 2.554438 4.505876 5.762696 5.431493 44 H 4.185117 2.295240 6.140509 3.358886 2.074062 45 H 3.535572 3.823144 6.767164 2.724137 2.043196 46 H 4.195043 4.643160 5.469566 2.620238 5.177941 47 H 3.434918 4.389688 6.570531 3.938312 5.960682 48 H 4.593050 3.474048 4.882171 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439506 6.426938 0.000000 9 N 9.144556 11.228544 7.628646 0.000000 10 C 1.317482 1.358406 5.731774 9.911966 0.000000 11 C 2.200812 1.319075 5.662729 11.307453 2.087384 12 C 2.438696 3.602768 3.364979 10.019724 3.476148 13 C 3.302531 4.417278 2.968440 10.002865 4.296660 14 C 4.614012 5.899770 2.476769 10.046212 5.732268 15 C 5.742559 6.936212 3.180519 10.374198 6.786782 16 C 4.724141 6.439215 1.300447 8.885829 5.993803 17 C 6.059939 8.063284 2.302774 7.749629 7.372292 18 C 5.255846 7.376196 1.381629 6.857402 6.558243 19 C 8.219271 10.361591 6.488545 1.157307 9.072192 20 C 5.629151 7.863275 2.467350 5.383863 6.848492 21 C 6.532286 8.778722 3.729624 4.825811 7.706427 22 C 7.247099 9.492241 4.874524 3.504984 8.312750 23 C 7.167510 9.375381 5.086738 2.591423 8.141110 24 C 6.351895 8.521049 4.254074 3.506078 7.329351 25 C 5.530256 7.726172 2.875812 4.827494 6.642092 26 C 4.028885 4.377163 4.428328 11.341600 4.662744 27 C 4.402961 4.488227 5.190649 11.520683 4.788671 28 C 5.485127 5.063760 6.536612 12.836559 5.635140 29 C 6.175031 5.519183 7.206667 13.918816 6.306759 30 C 5.915148 5.425258 6.682980 13.780662 6.211383 31 C 4.909176 4.872598 5.357298 12.556625 5.437318 32 H 2.098146 2.150839 6.352820 9.612554 1.081002 33 H 3.229708 2.145554 6.158307 12.254493 3.146472 34 H 3.240300 5.024782 1.926591 8.153870 4.379518 35 H 5.091815 6.134266 3.316794 10.937735 6.148446 36 H 6.934100 8.957795 3.345121 7.701201 8.230994 37 H 6.902239 9.100687 4.065603 5.629547 8.100256 38 H 8.074601 10.298506 5.830888 3.486540 9.107501 39 H 6.608542 8.667066 4.894245 3.488626 7.466292 40 H 5.125068 7.217547 2.531494 5.640639 6.215362 41 H 4.196918 4.556772 4.942400 10.723171 4.594482 42 H 7.120801 6.243617 8.279354 14.921377 7.130499 43 H 6.708265 6.092760 7.438251 14.686554 6.977192 44 H 3.264804 3.956934 4.075656 10.947814 4.120872 45 H 2.523656 4.182058 2.755792 9.192155 3.748614 46 H 5.638688 6.963337 3.005644 9.656848 6.667040 47 H 6.640037 7.924741 3.473635 10.551803 7.746007 48 H 6.091835 6.952068 4.187232 11.338750 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976647 2.526549 1.506890 2.481697 17 C 7.237809 4.808612 4.825699 3.916773 4.665470 18 C 6.683504 4.390948 4.276055 3.673052 4.351094 19 C 10.353797 8.949664 8.925088 8.920529 9.277427 20 C 7.387544 5.362557 5.286354 4.937422 5.489181 21 C 8.365368 6.396195 6.523596 6.143404 6.775213 22 C 9.237242 7.470441 7.587990 7.340622 7.892486 23 C 9.237466 7.659390 7.622367 7.539135 7.942389 24 C 8.361421 6.822413 6.598015 6.600062 6.885357 25 C 7.393904 5.630936 5.346555 5.240358 5.574656 26 C 3.312232 2.515427 1.525467 2.537262 2.998429 27 C 3.733256 3.583268 2.536151 3.621079 3.663093 28 C 4.392396 4.718426 3.805988 4.763875 4.652948 29 C 4.696462 5.075805 4.348174 5.118550 5.093231 30 C 4.363304 4.385910 3.844229 4.417131 4.635802 31 C 3.673411 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222112 6.635890 7.636989 33 H 1.080384 2.861606 3.594196 4.875566 5.920574 34 H 4.389717 2.661081 1.930696 2.485962 3.081546 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161013 5.769723 5.885194 4.952578 5.662055 37 H 8.606945 6.548185 6.812015 6.305737 7.047746 38 H 10.069849 8.328708 8.547205 8.269704 8.869802 39 H 8.610347 7.278914 6.939989 7.076445 7.228373 40 H 6.852187 5.148971 4.634714 4.618812 4.803921 41 H 4.024887 3.829147 2.732845 3.865115 3.816761 42 H 5.526592 6.122710 5.430972 6.168528 6.056251 43 H 5.006312 5.062278 4.689683 5.088593 5.346712 44 H 2.723272 1.089737 2.184721 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074401 4.221435 2.782928 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244815 2.833995 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771832 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254540 5.763081 10.292235 6.769294 27 C 4.877805 7.244395 6.563974 10.535783 7.381044 28 C 6.127381 8.531596 7.912610 11.871844 8.758435 29 C 6.575979 8.989105 8.555116 12.914864 9.551434 30 C 5.869776 8.217956 7.963214 12.726331 9.094278 31 C 4.530913 6.860408 6.611951 11.482050 7.765374 32 H 6.779005 7.973393 7.071307 8.866968 7.150492 33 H 5.740632 7.649341 7.230127 11.270904 8.083607 34 H 2.445983 4.195739 3.181157 7.097613 3.785457 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597066 2.932592 37 H 4.820586 2.742199 2.723910 4.581780 2.158159 38 H 6.859235 5.066607 4.644428 2.672500 3.401540 39 H 6.184051 5.870715 4.631896 2.673261 3.401412 40 H 3.783511 4.021952 2.686500 4.590662 2.147846 41 H 4.900496 7.147466 6.293473 9.781181 6.924260 42 H 7.639224 10.054424 9.630716 13.933059 10.621331 43 H 6.510205 8.773477 8.659129 13.614189 9.865132 44 H 3.389478 5.162127 5.012133 9.861827 6.124750 45 H 2.567876 3.954231 3.546387 8.108533 4.479410 46 H 2.769443 4.792788 4.198926 8.597040 5.102466 47 H 2.685323 4.465130 4.391719 9.445817 5.586985 48 H 3.436884 5.699002 5.407385 10.257688 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033768 9.073285 9.029011 7.928273 6.721076 27 C 8.705548 9.613105 9.370691 8.156625 7.073595 28 C 10.085665 10.994645 10.729907 9.494986 8.434882 29 C 10.841083 11.849024 11.710617 10.531141 9.390524 30 C 10.317576 11.424329 11.447891 10.363330 9.135160 31 C 8.963796 10.093222 10.176066 9.142627 7.883913 32 H 7.917723 8.355821 8.079548 7.322144 6.826765 33 H 9.088027 10.045286 10.103836 9.211454 8.163338 34 H 5.109453 5.999496 5.842551 4.729573 3.542746 35 H 6.797257 8.065739 8.394294 7.543094 6.170719 36 H 2.929114 4.246174 5.260309 5.270959 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267687 9.061000 8.686962 7.420020 6.437880 42 H 11.917867 12.915108 12.748388 11.548524 10.429309 43 H 11.041039 12.199881 12.307100 11.269290 10.008645 44 H 7.079158 8.231557 8.542501 7.773708 6.544855 45 H 5.410653 6.504524 6.799901 6.087546 4.905423 46 H 6.455623 7.444943 7.325039 6.171677 4.940278 47 H 6.781541 7.939877 8.095293 7.133392 5.819721 48 H 7.837386 8.942266 8.944800 7.837659 6.554617 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621140 6.441415 7.202615 7.212404 33 H 3.159430 3.675136 4.079830 4.074787 3.605332 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093227 36 H 7.308957 8.319968 9.601898 10.029278 9.214231 37 H 8.332922 9.145080 10.510845 11.152262 10.504632 38 H 10.048669 10.634184 12.017437 12.841754 12.370587 39 H 8.152603 8.197129 9.483151 10.611971 10.585467 40 H 5.907124 6.143099 7.482442 8.487866 8.324945 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488793 5.708102 6.128455 5.422336 46 H 3.319679 3.649372 4.728949 5.435015 5.218844 47 H 4.008404 4.724711 5.634925 5.958564 5.406879 48 H 2.672289 3.194736 3.928177 4.238168 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010025 4.969384 0.000000 35 H 2.826930 7.126645 4.785354 3.487392 0.000000 36 H 7.859421 8.783171 8.577340 5.236163 5.210873 37 H 9.129091 8.378742 9.263235 5.637354 6.806618 38 H 11.024125 9.108245 10.881006 7.021748 8.932118 39 H 9.440397 7.369292 9.486311 5.014754 8.081939 40 H 7.132130 6.466965 7.583444 2.759756 5.632368 41 H 3.363346 5.283849 4.234958 3.181684 4.520640 42 H 3.383818 7.982220 4.839167 6.933178 6.051495 43 H 2.132395 7.998780 4.107301 6.554534 4.561649 44 H 2.797582 5.158134 2.682904 3.643482 2.564173 45 H 4.097905 4.599052 3.786458 2.557945 3.027845 46 H 4.243013 7.410255 6.252582 2.657541 3.060027 47 H 4.430190 8.593119 6.840826 3.887161 2.515054 48 H 3.071199 7.888896 5.748348 3.758126 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744080 4.291925 4.950758 2.470610 0.000000 41 H 8.223416 8.818509 10.104417 7.357864 5.461434 42 H 11.090580 12.234543 13.913005 11.588421 9.506435 43 H 9.720782 11.144201 13.114228 11.544339 9.240902 44 H 6.057804 7.089669 9.035801 8.288351 6.108140 45 H 4.862717 5.513359 7.320663 6.657528 4.598252 46 H 5.800487 6.886161 8.469131 6.398737 4.061188 47 H 5.352224 6.962543 8.868298 7.552912 5.162293 48 H 6.692209 8.111073 9.929689 8.105307 5.719415 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510910 0.000000 45 H 4.571642 7.186169 6.067954 1.770419 0.000000 46 H 3.490862 6.388989 6.052366 4.763451 4.409808 47 H 4.893712 6.871961 5.985336 4.911933 4.828102 48 H 3.557460 5.133461 4.547530 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715692775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000004 0.000007 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3625 725. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000480 0.000000112 2 9 0.000000395 0.000000924 0.000000529 3 9 -0.000000176 0.000000512 0.000000033 4 8 -0.000000027 0.000000045 -0.000000024 5 7 0.000000556 0.000000118 0.000000480 6 7 0.000000584 -0.000000537 0.000000303 7 7 0.000000710 -0.000000301 0.000000599 8 7 -0.000000173 0.000000137 -0.000000101 9 7 -0.000000470 -0.000001804 -0.000000884 10 6 0.000000707 -0.000000605 0.000000410 11 6 0.000000623 -0.000000130 0.000000404 12 6 0.000000324 0.000000176 0.000000285 13 6 0.000000043 0.000000199 0.000000142 14 6 -0.000000097 0.000000560 0.000000029 15 6 -0.000000405 0.000000690 -0.000000140 16 6 0.000000045 0.000000252 0.000000108 17 6 -0.000000128 -0.000000081 -0.000000132 18 6 -0.000000131 -0.000000110 -0.000000194 19 6 -0.000000424 -0.000001551 -0.000000817 20 6 -0.000000232 -0.000000550 -0.000000288 21 6 -0.000000157 -0.000000642 -0.000000408 22 6 -0.000000446 -0.000001035 -0.000000478 23 6 -0.000000288 -0.000001205 -0.000000616 24 6 -0.000000354 -0.000000912 -0.000000744 25 6 -0.000000486 -0.000000658 -0.000000515 26 6 0.000000156 0.000000452 0.000000173 27 6 -0.000000013 0.000000413 0.000000071 28 6 0.000000025 0.000000583 0.000000184 29 6 0.000000171 0.000000893 0.000000274 30 6 0.000000167 0.000001091 0.000000409 31 6 -0.000000013 0.000000873 0.000000534 32 1 0.000000733 -0.000000883 0.000000348 33 1 0.000000742 0.000000243 0.000000734 34 1 -0.000000151 -0.000000093 -0.000000164 35 1 0.000000011 0.000000756 0.000000220 36 1 -0.000000129 0.000000021 -0.000000094 37 1 -0.000000058 -0.000000663 -0.000000232 38 1 -0.000000211 -0.000001235 -0.000000467 39 1 -0.000000491 -0.000001054 -0.000000761 40 1 -0.000000375 -0.000000453 -0.000000462 41 1 -0.000000192 0.000000200 -0.000000095 42 1 0.000000094 0.000001076 0.000000366 43 1 0.000000298 0.000001270 0.000000616 44 1 0.000000458 0.000000391 0.000000532 45 1 0.000000368 -0.000000060 0.000000288 46 1 -0.000000502 0.000000486 -0.000000297 47 1 -0.000000510 0.000000844 -0.000000175 48 1 -0.000000411 0.000000877 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000121 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.86D-11 DEPred=-3.36D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.50156780D-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: 0.48617 0.51383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 -0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 -0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63147 0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.882602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926586 6.672193 2 9 0 -1.993578 10.817244 2.821830 3 9 0 2.363539 9.382185 -0.058463 4 8 0 1.085028 8.419793 4.465497 5 7 0 1.126390 11.195084 5.090720 6 7 0 2.138367 10.916533 5.943562 7 7 0 2.709318 12.614126 4.570794 8 7 0 -0.491440 7.381726 6.489784 9 7 0 3.767692 4.254641 11.992273 10 6 0 3.059556 11.790693 5.592830 11 6 0 1.488262 12.206428 4.283108 12 6 0 -0.102292 10.427908 5.114148 13 6 0 -0.055355 9.191508 4.177612 14 6 0 -1.350361 8.337798 4.372575 15 6 0 -1.366099 7.115844 3.443470 16 6 0 -1.476986 7.878971 5.802317 17 6 0 -2.193309 7.229887 8.033597 18 6 0 -0.873914 7.013863 7.765437 19 6 0 2.984738 4.723070 11.280291 20 6 0 0.121514 6.431386 8.682718 21 6 0 -0.114396 6.372639 10.060453 22 6 0 0.817958 5.811177 10.914695 23 6 0 2.013826 5.303025 10.398436 24 6 0 2.264749 5.363701 9.025164 25 6 0 1.323232 5.924335 8.178949 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176735 9.297966 1.963411 28 6 0 1.279853 9.738291 0.655710 29 6 0 0.315431 10.527908 0.056547 30 6 0 -0.796427 10.886765 0.807891 31 6 0 -0.896780 10.445718 2.113909 32 1 0 4.015557 11.841453 6.094876 33 1 0 0.838753 12.610019 3.519904 34 1 0 0.919196 7.979472 5.321641 35 1 0 -2.207799 8.972047 4.139017 36 1 0 -2.743525 7.004410 8.934285 37 1 0 -1.027615 6.783561 10.475237 38 1 0 0.628511 5.771669 11.980930 39 1 0 3.192413 4.969869 8.626561 40 1 0 1.512494 5.966258 7.113619 41 1 0 1.953117 8.681992 2.395793 42 1 0 0.435094 10.851231 -0.970227 43 1 0 -1.586105 11.502917 0.395110 44 1 0 -0.929103 11.081864 4.838013 45 1 0 -0.242579 10.104485 6.144840 46 1 0 -0.482460 6.499393 3.616566 47 1 0 -2.255732 6.510059 3.627327 48 1 0 -1.374952 7.425215 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479504 3.876187 5.597430 2.845145 0.000000 6 N 5.970044 5.179579 6.199132 3.086730 1.352415 7 N 7.663375 5.329624 5.656415 4.499092 2.188530 8 N 2.551467 5.245292 7.418374 2.767774 4.372236 9 N 9.342497 12.663215 13.171316 9.010967 10.137931 10 C 7.248503 5.844673 6.182432 4.066030 2.084225 11 C 6.630734 4.023478 5.252779 3.812409 1.343877 12 C 4.117060 2.997209 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698398 3.805328 5.595536 2.958521 5.056296 16 C 1.734964 4.217063 7.166451 2.939982 4.275575 17 C 1.718592 6.330208 9.533031 4.989460 5.950101 18 C 2.540229 6.337081 8.792238 4.087015 5.351442 19 C 8.188027 11.552842 12.274387 7.982235 9.146103 20 C 3.985085 7.619670 9.494321 4.760995 6.050210 21 C 4.700177 8.699626 10.843892 6.077252 7.035181 22 C 6.072748 9.922696 11.642641 6.961922 7.937270 23 C 6.758696 10.191705 11.229807 6.765846 7.979708 24 C 6.291633 9.292784 9.933290 5.614446 7.126060 25 C 4.977397 7.977500 8.994104 4.480377 6.112012 26 C 5.272503 2.370360 3.620481 2.359771 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142536 30 C 6.921647 2.343918 3.605512 4.796239 4.704775 31 C 5.608282 1.357258 4.059555 3.682649 3.676435 32 H 8.034954 6.918926 6.829403 4.790681 3.126245 33 H 6.814269 3.423952 5.054562 4.302650 2.133599 34 H 4.124318 4.773496 5.744497 0.976917 3.230544 35 H 2.846438 2.277197 6.219661 3.354741 4.118792 36 H 2.454007 7.243081 10.611570 6.052371 6.878297 37 H 4.423933 8.705075 11.367128 6.577043 7.286583 38 H 6.769691 10.780644 12.688306 7.981397 8.782727 39 H 7.115330 9.735563 9.776768 5.801508 7.451437 40 H 4.919005 7.365057 7.989467 3.635259 5.619770 41 H 6.570230 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109927 43 H 7.357142 2.554438 4.505876 5.762696 5.431496 44 H 4.185139 2.295239 6.140511 3.358886 2.074062 45 H 3.535593 3.823142 6.767166 2.724136 2.043196 46 H 4.195033 4.643158 5.469555 2.620237 5.177938 47 H 3.434897 4.389691 6.570527 3.938311 5.960681 48 H 4.593036 3.474046 4.882169 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426927 0.000000 9 N 9.144528 11.228513 7.628647 0.000000 10 C 1.317482 1.358406 5.731762 9.911933 0.000000 11 C 2.200812 1.319075 5.662719 11.307428 2.087384 12 C 2.438696 3.602768 3.364972 10.019711 3.476148 13 C 3.302530 4.417276 2.968438 10.002863 4.296659 14 C 4.614010 5.899768 2.476771 10.046215 5.732266 15 C 5.742558 6.936208 3.180527 10.374215 6.786780 16 C 4.724141 6.439215 1.300447 8.885829 5.993802 17 C 6.059951 8.063298 2.302774 7.749628 7.372305 18 C 5.255843 7.376194 1.381629 6.857402 6.558240 19 C 8.219245 10.361562 6.488546 1.157307 9.072161 20 C 5.629139 7.863264 2.467350 5.383863 6.848480 21 C 6.532281 8.778717 3.729624 4.825811 7.706422 22 C 7.247088 9.492230 4.874524 3.504984 8.312738 23 C 7.167487 9.375357 5.086739 2.591423 8.141084 24 C 6.351864 8.521016 4.254075 3.506078 7.329316 25 C 5.530229 7.726145 2.875814 4.827494 6.642062 26 C 4.028888 4.377162 4.428327 11.341600 4.662745 27 C 4.402965 4.488226 5.190649 11.520688 4.788672 28 C 5.485133 5.063761 6.536612 12.836565 5.635144 29 C 6.175036 5.519186 7.206666 13.918819 6.306764 30 C 5.915151 5.425261 6.682980 13.780662 6.211387 31 C 4.909178 4.872599 5.357297 12.556624 5.437320 32 H 2.098146 2.150840 6.352806 9.612515 1.081002 33 H 3.229708 2.145554 6.158300 12.254472 3.146472 34 H 3.240292 5.024772 1.926591 8.153871 4.379508 35 H 5.091814 6.134266 3.316793 10.937734 6.148444 36 H 6.934118 8.957816 3.345121 7.701199 8.231013 37 H 6.902244 9.100693 4.065602 5.629547 8.100262 38 H 8.074595 10.298499 5.830888 3.486539 9.107494 39 H 6.608502 8.667023 4.894246 3.488626 7.466245 40 H 5.125033 7.217513 2.531496 5.640639 6.215324 41 H 4.196922 4.556770 4.942400 10.723178 4.594483 42 H 7.120806 6.243621 8.279354 14.921381 7.130505 43 H 6.708268 6.092764 7.438250 14.686553 6.977196 44 H 3.264804 3.956936 4.075650 10.947799 4.120872 45 H 2.523656 4.182059 2.755782 9.192139 3.748614 46 H 5.638685 6.963330 3.005657 9.656871 6.667035 47 H 6.640034 7.924739 3.473642 10.551818 7.746004 48 H 6.091837 6.952067 4.187240 11.338769 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506891 2.481697 17 C 7.237823 4.808625 4.825705 3.916773 4.665464 18 C 6.683503 4.390949 4.276057 3.673053 4.351097 19 C 10.353775 8.949651 8.925086 8.920532 9.277442 20 C 7.387535 5.362553 5.286354 4.937424 5.489189 21 C 8.365364 6.396193 6.523598 6.143404 6.775219 22 C 9.237233 7.470436 7.587991 7.340623 7.892494 23 C 9.237447 7.659379 7.622366 7.539138 7.942403 24 C 8.361396 6.822399 6.598012 6.600065 6.885374 25 C 7.393883 5.630923 5.346553 5.240362 5.574672 26 C 3.312230 2.515428 1.525467 2.537262 2.998427 27 C 3.733255 3.583269 2.536151 3.621078 3.663090 28 C 4.392396 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118549 5.093228 30 C 4.363306 4.385911 3.844229 4.417131 4.635800 31 C 3.673411 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222111 6.635887 7.636986 33 H 1.080384 2.861606 3.594194 4.875566 5.920572 34 H 4.389709 2.661077 1.930696 2.485963 3.081551 35 H 4.913538 2.739265 2.163947 1.091797 2.153540 36 H 8.161033 5.769740 5.885201 4.952578 5.662047 37 H 8.606950 6.548188 6.812018 6.305736 7.047747 38 H 10.069844 8.328705 8.547207 8.269705 8.869808 39 H 8.610313 7.278895 6.939984 7.076450 7.228394 40 H 6.852160 5.148955 4.634709 4.618816 4.803940 41 H 4.024884 3.829149 2.732846 3.865113 3.816757 42 H 5.526594 6.122712 5.430972 6.168527 6.056247 43 H 5.006315 5.062278 4.689683 5.088593 5.346710 44 H 2.723273 1.089737 2.184722 2.814958 4.226704 45 H 3.298488 1.089316 2.176824 2.736655 4.182304 46 H 6.074395 4.221434 2.782926 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933572 3.763131 2.452426 2.418817 25 C 4.160553 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292235 6.769295 27 C 4.877805 7.244397 6.563976 10.535787 7.381047 28 C 6.127381 8.531597 7.912612 11.871849 8.758437 29 C 6.575979 8.989107 8.555117 12.914866 9.551435 30 C 5.869777 8.217959 7.963216 12.726331 9.094279 31 C 4.530914 6.860412 6.611952 11.482049 7.765374 32 H 6.779003 7.973405 7.071303 8.866933 7.150477 33 H 5.740634 7.649356 7.230127 11.270885 8.083600 34 H 2.445984 4.195744 3.181160 7.097614 3.785459 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820585 2.742199 2.723910 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184053 5.870715 4.631897 2.673261 3.401412 40 H 3.783513 4.021952 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054426 9.630717 13.933063 10.621332 43 H 6.510207 8.773481 8.659130 13.614188 9.865133 44 H 3.389482 5.162141 5.012134 9.861814 6.124745 45 H 2.567877 3.954246 3.546387 8.108518 4.479402 46 H 2.769445 4.792785 4.198934 8.597062 5.102480 47 H 2.685320 4.465116 4.391718 9.445831 5.586990 48 H 3.436884 5.698996 5.407389 10.257705 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073287 9.029012 7.928272 6.721076 27 C 8.705552 9.613110 9.370694 8.156627 7.073595 28 C 10.085669 10.994650 10.729911 9.494989 8.434884 29 C 10.841086 11.849027 11.710619 10.531142 9.390525 30 C 10.317577 11.424329 11.447891 10.363330 9.135160 31 C 8.963797 10.093222 10.176065 9.142626 7.883912 32 H 7.917717 8.355808 8.079517 7.322103 6.826731 33 H 9.088025 10.045279 10.103820 9.211432 8.163320 34 H 5.109458 5.999500 5.842553 4.729572 3.542745 35 H 6.797254 8.065737 8.394293 7.543095 6.170720 36 H 2.929114 4.246173 5.260308 5.270957 4.274998 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061007 8.686967 7.420022 6.437882 42 H 11.917870 12.915111 12.748391 11.548526 10.429310 43 H 11.041039 12.199881 12.307099 11.269290 10.008645 44 H 7.079155 8.231551 8.542489 7.773694 6.544844 45 H 5.410650 6.504517 6.799887 6.087528 4.905407 46 H 6.455635 7.444959 7.325059 6.171701 4.940299 47 H 6.781542 7.939882 8.095305 7.133409 5.819735 48 H 7.837392 8.942276 8.944815 7.837678 6.554634 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621142 6.441420 7.202621 7.212408 33 H 3.159428 3.675133 4.079828 4.074787 3.605333 34 H 3.200655 3.616968 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308962 8.319970 9.601899 10.029281 9.214236 37 H 8.332925 9.145084 10.510849 11.152265 10.504633 38 H 10.048672 10.634190 12.017443 12.841757 12.370588 39 H 8.152601 8.197130 9.483153 10.611972 10.585466 40 H 5.907122 6.143098 7.482442 8.487866 8.324945 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319673 3.649364 4.728940 5.435007 5.218837 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672289 3.194736 3.928176 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010015 4.969376 0.000000 35 H 2.826931 7.126643 4.785355 3.487392 0.000000 36 H 7.859427 8.783189 8.577359 5.236169 5.210872 37 H 9.129092 8.378748 9.263240 5.637360 6.806614 38 H 11.024126 9.108237 10.881002 7.021753 8.932114 39 H 9.440395 7.369237 9.486283 5.014750 8.081941 40 H 7.132129 6.466922 7.583422 2.759749 5.632371 41 H 3.363346 5.283850 4.234954 3.181684 4.520640 42 H 3.383818 7.982226 4.839168 6.933178 6.051495 43 H 2.132395 7.998785 4.107304 6.554534 4.561650 44 H 2.797583 5.158134 2.682906 3.643480 2.564174 45 H 4.097905 4.599052 3.786459 2.557940 3.027843 46 H 4.243008 7.410249 6.252576 2.657547 3.060027 47 H 4.430191 8.593115 6.840825 3.887164 2.515056 48 H 3.071197 7.888896 5.748347 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744079 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818516 10.104425 7.357865 5.461432 42 H 11.090582 12.234546 13.913009 11.588423 9.506435 43 H 9.720787 11.144201 13.114227 11.544338 9.240902 44 H 6.057822 7.089670 9.035796 8.288334 6.108127 45 H 4.862735 5.513362 7.320658 6.657506 4.598232 46 H 5.800482 6.886169 8.469145 6.398764 4.061213 47 H 5.352207 6.962539 8.868300 7.552934 5.162313 48 H 6.692200 8.111074 9.929697 8.105331 5.719436 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490854 6.388980 6.052361 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911935 4.828100 48 H 3.557461 5.133458 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715391724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 -0.000007 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3506 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 0.000000534 0.000000107 2 9 0.000000355 0.000000872 0.000000494 3 9 -0.000000160 0.000000557 0.000000037 4 8 -0.000000092 0.000000018 -0.000000010 5 7 0.000000545 -0.000000061 0.000000305 6 7 0.000000579 -0.000000430 0.000000323 7 7 0.000000634 -0.000000344 0.000000542 8 7 -0.000000195 -0.000000044 -0.000000271 9 7 -0.000000515 -0.000001828 -0.000000972 10 6 0.000000680 -0.000000620 0.000000459 11 6 0.000000769 0.000000025 0.000000588 12 6 0.000000356 0.000000054 0.000000333 13 6 0.000000121 0.000000346 0.000000097 14 6 -0.000000123 0.000000464 0.000000149 15 6 -0.000000372 0.000000695 -0.000000135 16 6 -0.000000252 0.000000310 -0.000000068 17 6 -0.000000219 0.000000185 -0.000000037 18 6 -0.000000171 -0.000000219 -0.000000160 19 6 -0.000000416 -0.000001510 -0.000000750 20 6 -0.000000188 -0.000000521 -0.000000225 21 6 -0.000000173 -0.000000657 -0.000000364 22 6 -0.000000273 -0.000000976 -0.000000541 23 6 -0.000000333 -0.000001218 -0.000000629 24 6 -0.000000463 -0.000001017 -0.000000678 25 6 -0.000000348 -0.000000692 -0.000000506 26 6 0.000000074 0.000000525 0.000000157 27 6 -0.000000040 0.000000432 0.000000090 28 6 0.000000073 0.000000519 0.000000242 29 6 0.000000097 0.000000963 0.000000249 30 6 0.000000150 0.000001034 0.000000474 31 6 0.000000126 0.000000818 0.000000553 32 1 0.000000717 -0.000000834 0.000000353 33 1 0.000000723 0.000000210 0.000000679 34 1 -0.000000095 -0.000000096 -0.000000133 35 1 -0.000000009 0.000000740 0.000000201 36 1 -0.000000073 0.000000056 -0.000000071 37 1 -0.000000044 -0.000000573 -0.000000224 38 1 -0.000000184 -0.000001176 -0.000000464 39 1 -0.000000542 -0.000001134 -0.000000772 40 1 -0.000000431 -0.000000517 -0.000000515 41 1 -0.000000163 0.000000227 -0.000000082 42 1 0.000000101 0.000001080 0.000000363 43 1 0.000000290 0.000001254 0.000000602 44 1 0.000000461 0.000000372 0.000000470 45 1 0.000000368 0.000000014 0.000000335 46 1 -0.000000539 0.000000481 -0.000000303 47 1 -0.000000521 0.000000828 -0.000000204 48 1 -0.000000396 0.000000855 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000063 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.77D-11 DEPred=-2.88D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.57924103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.476338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977349 7.926647 6.672217 2 9 0 -1.993586 10.817220 2.821813 3 9 0 2.363559 9.382191 -0.058451 4 8 0 1.085037 8.419812 4.465510 5 7 0 1.126371 11.195108 5.090713 6 7 0 2.138346 10.916574 5.943563 7 7 0 2.709285 12.614166 4.570787 8 7 0 -0.491438 7.381721 6.489786 9 7 0 3.767673 4.254561 11.992247 10 6 0 3.059527 11.790743 5.592830 11 6 0 1.488236 12.206451 4.283097 12 6 0 -0.102304 10.427920 5.114141 13 6 0 -0.055352 9.191515 4.177614 14 6 0 -1.350352 8.337795 4.372578 15 6 0 -1.366071 7.115830 3.443485 16 6 0 -1.476979 7.878982 5.802324 17 6 0 -2.193293 7.229944 8.033619 18 6 0 -0.873907 7.013881 7.765446 19 6 0 2.984724 4.723009 11.280273 20 6 0 0.121517 6.431385 8.682721 21 6 0 -0.114380 6.372654 10.060459 22 6 0 0.817968 5.811172 10.914694 23 6 0 2.013817 5.302984 10.398424 24 6 0 2.264727 5.363645 9.025150 25 6 0 1.323216 5.924299 8.178941 26 6 0 0.067499 9.650291 2.727966 27 6 0 1.176746 9.297971 1.963418 28 6 0 1.279866 9.738289 0.655715 29 6 0 0.315438 10.527892 0.056543 30 6 0 -0.796428 10.886741 0.807880 31 6 0 -0.896782 10.445701 2.113900 32 1 0 4.015525 11.841518 6.094881 33 1 0 0.838726 12.610030 3.519886 34 1 0 0.919201 7.979483 5.321650 35 1 0 -2.207795 8.972032 4.139007 36 1 0 -2.743504 7.004490 8.934316 37 1 0 -1.027584 6.783602 10.475250 38 1 0 0.628532 5.771674 11.980931 39 1 0 3.192377 4.969787 8.626539 40 1 0 1.512466 5.966211 7.113609 41 1 0 1.953133 8.682009 2.395807 42 1 0 0.435101 10.851210 -0.970233 43 1 0 -1.586111 11.502882 0.395091 44 1 0 -0.929120 11.081866 4.837998 45 1 0 -0.242592 10.104503 6.144835 46 1 0 -0.482431 6.499386 3.616597 47 1 0 -2.255703 6.510041 3.627340 48 1 0 -1.374915 7.425190 2.397060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914143 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649274 4.234056 4.798647 0.000000 5 N 5.479462 3.876189 5.597428 2.845146 0.000000 6 N 5.970003 5.179581 6.199131 3.086733 1.352415 7 N 7.663331 5.329627 5.656416 4.499097 2.188530 8 N 2.551466 5.245295 7.418375 2.767778 4.372257 9 N 9.342498 12.663232 13.171312 9.010972 10.137990 10 C 7.248461 5.844676 6.182433 4.066035 2.084225 11 C 6.630691 4.023481 5.252778 3.812412 1.343877 12 C 4.117019 2.997210 5.824924 2.421363 1.448713 13 C 4.044873 2.870168 4.881776 1.406733 2.498921 14 C 2.846841 2.994357 5.875195 2.438541 3.848911 15 C 3.698425 3.805330 5.595542 2.958519 5.056296 16 C 1.734963 4.217057 7.166453 2.939982 4.275571 17 C 1.718592 6.330194 9.533031 4.989453 5.950075 18 C 2.540229 6.337079 8.792237 4.087013 5.351445 19 C 8.188027 11.552858 12.274384 7.982240 9.146157 20 C 3.985085 7.619675 9.494319 4.760996 6.050232 21 C 4.700178 8.699631 10.843885 6.077245 7.035190 22 C 6.072749 9.922705 11.642634 6.961918 7.937293 23 C 6.758696 10.191718 11.229804 6.765850 7.979754 24 C 6.291632 9.292798 9.933292 5.614458 7.126121 25 C 4.977396 7.977511 8.994108 4.480389 6.112064 26 C 5.272491 2.370360 3.620481 2.359772 3.015003 27 C 6.427272 3.618835 2.345969 2.653307 3.658092 28 C 7.589744 4.070819 1.345819 4.036196 4.670663 29 C 7.834288 3.614143 2.349607 4.947250 5.142535 30 C 6.921635 2.343918 3.605512 4.796239 4.704775 31 C 5.608266 1.357258 4.059555 3.682649 3.676435 32 H 8.034912 6.918929 6.829406 4.790687 3.126245 33 H 6.814227 3.423955 5.054559 4.302651 2.133598 34 H 4.124309 4.773496 5.744497 0.976916 3.230556 35 H 2.846435 2.277192 6.219659 3.354742 4.118795 36 H 2.454007 7.243064 10.611570 6.052362 6.878263 37 H 4.423935 8.705075 11.367119 6.577031 7.286573 38 H 6.769692 10.780653 12.688296 7.981390 8.782743 39 H 7.115329 9.735580 9.776774 5.801527 7.451514 40 H 4.919002 7.365067 7.989476 3.635283 5.619835 41 H 6.570229 4.507461 2.584973 2.259648 3.776469 42 H 8.865942 4.503254 2.590041 5.990110 6.109926 43 H 7.357127 2.554438 4.505876 5.762696 5.431496 44 H 4.185094 2.295239 6.140508 3.358886 2.074062 45 H 3.535546 3.823143 6.767165 2.724136 2.043196 46 H 4.195057 4.643163 5.469571 2.620237 5.177940 47 H 3.434941 4.389689 6.570531 3.938311 5.960682 48 H 4.593062 3.474052 4.882169 3.364391 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439517 6.426948 0.000000 9 N 9.144599 11.228590 7.628646 0.000000 10 C 1.317482 1.358406 5.731785 9.912015 0.000000 11 C 2.200812 1.319075 5.662738 11.307492 2.087384 12 C 2.438696 3.602768 3.364989 10.019752 3.476148 13 C 3.302532 4.417278 2.968445 10.002876 4.296661 14 C 4.614013 5.899770 2.476768 10.046210 5.732268 15 C 5.742559 6.936212 3.180507 10.374176 6.786782 16 C 4.724139 6.439212 1.300447 8.885829 5.993800 17 C 6.059924 8.063270 2.302774 7.749629 7.372276 18 C 5.255848 7.376198 1.381628 6.857402 6.558244 19 C 8.219311 10.361632 6.488545 1.157307 9.072236 20 C 5.629166 7.863289 2.467350 5.383863 6.848507 21 C 6.532290 8.778727 3.729624 4.825812 7.706431 22 C 7.247114 9.492257 4.874524 3.504984 8.312766 23 C 7.167544 9.375415 5.086738 2.591423 8.141146 24 C 6.351942 8.521093 4.254074 3.506078 7.329400 25 C 5.530295 7.726208 2.875812 4.827494 6.642132 26 C 4.028889 4.377165 4.428331 11.341609 4.662747 27 C 4.402965 4.488228 5.190651 11.520690 4.788675 28 C 5.485133 5.063763 6.536613 12.836566 5.635146 29 C 6.175037 5.519189 7.206668 13.918824 6.306766 30 C 5.915153 5.425264 6.682982 13.780671 6.211389 31 C 4.909180 4.872602 5.357299 12.556636 5.437322 32 H 2.098147 2.150840 6.352830 9.612610 1.081002 33 H 3.229708 2.145554 6.158316 12.254529 3.146472 34 H 3.240307 5.024786 1.926594 8.153877 4.379524 35 H 5.091818 6.134268 3.316795 10.937738 6.148448 36 H 6.934080 8.957776 3.345121 7.701200 8.230973 37 H 6.902229 9.100679 4.065603 5.629548 8.100245 38 H 8.074611 10.298517 5.830888 3.486540 9.107511 39 H 6.608602 8.667124 4.894245 3.488625 7.466357 40 H 5.125117 7.217591 2.531493 5.640639 6.215411 41 H 4.196922 4.556771 4.942402 10.723176 4.594485 42 H 7.120807 6.243623 8.279354 14.921384 7.130507 43 H 6.708270 6.092767 7.438252 14.686565 6.977199 44 H 3.264804 3.956935 4.075665 10.947842 4.120872 45 H 2.523655 4.182058 2.755805 9.192185 3.748613 46 H 5.638687 6.963337 3.005629 9.656818 6.667040 47 H 6.640036 7.924742 3.473622 10.551773 7.746007 48 H 6.091835 6.952068 4.187222 11.338727 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388751 1.551768 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535140 0.000000 16 C 5.461459 2.976644 2.526548 1.506890 2.481697 17 C 7.237797 4.808601 4.825695 3.916773 4.665474 18 C 6.683506 4.390951 4.276056 3.673050 4.351087 19 C 10.353833 8.949689 8.925098 8.920527 9.277405 20 C 7.387557 5.362569 5.286359 4.937421 5.489168 21 C 8.365374 6.396201 6.523598 6.143403 6.775203 22 C 9.237258 7.470453 7.587994 7.340621 7.892472 23 C 9.237496 7.659412 7.622376 7.539134 7.942370 24 C 8.361459 6.822441 6.598027 6.600059 6.885334 25 C 7.393935 5.630960 5.346566 5.240356 5.574635 26 C 3.312232 2.515427 1.525467 2.537262 2.998430 27 C 3.733255 3.583268 2.536151 3.621079 3.663094 28 C 4.392396 4.718426 3.805988 4.763874 4.652949 29 C 4.696464 5.075806 4.348174 5.118549 5.093233 30 C 4.363308 4.385911 3.844229 4.417130 4.635804 31 C 3.673413 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462805 5.222114 6.635890 7.636989 33 H 1.080384 2.861606 3.594194 4.875566 5.920575 34 H 4.389721 2.661085 1.930697 2.485959 3.081536 35 H 4.913540 2.739268 2.163948 1.091797 2.153539 36 H 8.160997 5.769710 5.885189 4.952578 5.662061 37 H 8.606940 6.548182 6.812012 6.305736 7.047742 38 H 10.069861 8.328718 8.547208 8.269703 8.869790 39 H 8.610395 7.278947 6.940005 7.076443 7.228346 40 H 6.852225 5.149000 4.634728 4.618808 4.803895 41 H 4.024883 3.829147 2.732846 3.865116 3.816761 42 H 5.526594 6.122711 5.430972 6.168527 6.056253 43 H 5.006317 5.062278 4.689683 5.088592 5.346714 44 H 2.723273 1.089737 2.184721 2.814957 4.226705 45 H 3.298487 1.089316 2.176825 2.736657 4.182304 46 H 6.074400 4.221435 2.782929 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833994 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717776 3.027359 2.501027 3.716681 1.399021 22 C 5.973186 4.402408 3.771832 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542011 4.933572 3.763131 2.452426 2.418817 25 C 4.160551 3.753885 2.487070 3.717790 1.398217 26 C 3.869706 6.254536 5.763081 10.292243 6.769297 27 C 4.877805 7.244394 6.563975 10.535789 7.381047 28 C 6.127381 8.531594 7.912611 11.871850 8.758436 29 C 6.575978 8.989102 8.555116 12.914871 9.551436 30 C 5.869773 8.217951 7.963214 12.726340 9.094281 31 C 4.530910 6.860402 6.611950 11.482060 7.765377 32 H 6.779002 7.973377 7.071308 8.867018 7.150507 33 H 5.740629 7.649331 7.230129 11.270937 8.083620 34 H 2.445981 4.195737 3.181157 7.097620 3.785460 35 H 2.120253 4.266508 4.331820 9.798680 5.703149 36 H 3.489727 1.079266 2.204935 6.597065 2.932591 37 H 4.820587 2.742200 2.723910 4.581781 2.158159 38 H 6.859235 5.066607 4.644428 2.672500 3.401540 39 H 6.184051 5.870715 4.631896 2.673261 3.401413 40 H 3.783510 4.021951 2.686500 4.590663 2.147846 41 H 4.900498 7.147466 6.293475 9.781186 6.924262 42 H 7.639222 10.054421 9.630715 13.933066 10.621333 43 H 6.510202 8.773471 8.659128 13.614199 9.865135 44 H 3.389475 5.162116 5.012136 9.861854 6.124762 45 H 2.567872 3.954217 3.546390 8.108562 4.479424 46 H 2.769443 4.792791 4.198917 8.597011 5.102448 47 H 2.685324 4.465137 4.391712 9.445789 5.586970 48 H 3.436884 5.699006 5.407380 10.257666 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033769 9.073288 9.029018 7.928283 6.721085 27 C 8.705548 9.613107 9.370696 8.156634 7.073602 28 C 10.085665 10.994646 10.729912 9.494993 8.434888 29 C 10.841083 11.849027 11.710622 10.531148 9.390530 30 C 10.317577 11.424332 11.447898 10.363338 9.135167 31 C 8.963798 10.093226 10.176074 9.142637 7.883920 32 H 7.917727 8.355838 8.079588 7.322199 6.826809 33 H 9.088034 10.045301 10.103863 9.211487 8.163365 34 H 5.109452 5.999497 5.842557 4.729584 3.542757 35 H 6.797260 8.065743 8.394297 7.543095 6.170720 36 H 2.929114 4.246174 5.260308 5.270958 4.274999 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267685 9.061001 8.686966 7.420028 6.437888 42 H 11.917867 12.915110 12.748393 11.548531 10.429314 43 H 11.041041 12.199886 12.307108 11.269299 10.008652 44 H 7.079166 8.231572 8.542523 7.773735 6.544878 45 H 5.410661 6.504539 6.799926 6.087577 4.905451 46 H 6.455608 7.444923 7.325012 6.171646 4.940250 47 H 6.781530 7.939861 8.095268 7.133362 5.819693 48 H 7.837376 8.942253 8.944781 7.837636 6.554597 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621146 6.441423 7.202624 7.212411 33 H 3.159428 3.675131 4.079826 4.074786 3.605334 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036650 4.988412 5.045188 4.093224 36 H 7.308953 8.319966 9.601896 10.029275 9.214225 37 H 8.332919 9.145076 10.510841 11.152260 10.504630 38 H 10.048671 10.634184 12.017437 12.841755 12.370590 39 H 8.152616 8.197141 9.483161 10.611981 10.585478 40 H 5.907135 6.143110 7.482451 8.487874 8.324952 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916941 4.971733 4.037020 45 H 3.460847 4.488793 5.708102 6.128455 5.422336 46 H 3.319682 3.649376 4.728954 5.435020 5.218848 47 H 4.008405 4.724711 5.634926 5.958564 5.406879 48 H 2.672290 3.194735 3.928177 4.238169 3.852594 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010032 4.969386 0.000000 35 H 2.826927 7.126648 4.785356 3.487391 0.000000 36 H 7.859415 8.783149 8.577325 5.236161 5.210872 37 H 9.129089 8.378729 9.263232 5.637349 6.806622 38 H 11.024129 9.108255 10.881019 7.021747 8.932122 39 H 9.440409 7.369366 9.486353 5.014768 8.081940 40 H 7.132139 6.467020 7.583476 2.759773 5.632367 41 H 3.363347 5.283853 4.234951 3.181684 4.520640 42 H 3.383818 7.982229 4.839167 6.933178 6.051491 43 H 2.132395 7.998788 4.107305 6.554534 4.561645 44 H 2.797581 5.158134 2.682906 3.643486 2.564176 45 H 4.097904 4.599051 3.786459 2.557950 3.027848 46 H 4.243017 7.410254 6.252582 2.657529 3.060027 47 H 4.430190 8.593119 6.840826 3.887153 2.515053 48 H 3.071202 7.888896 5.748349 3.758116 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744079 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818505 10.104416 7.357876 5.461447 42 H 11.090576 12.234540 13.913006 11.588431 9.506442 43 H 9.720775 11.144200 13.114232 11.544350 9.240909 44 H 6.057789 7.089668 9.035813 8.288383 6.108165 45 H 4.862700 5.513356 7.320675 6.657565 4.598284 46 H 5.800492 6.886152 8.469113 6.398703 4.061155 47 H 5.352235 6.962542 8.868285 7.552876 5.162259 48 H 6.692215 8.111069 9.929678 8.105280 5.719391 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970749 4.510910 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490866 6.388994 6.052371 4.763452 4.409805 47 H 4.893712 6.871961 5.985336 4.911934 4.828100 48 H 3.557457 5.133462 4.547533 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724466 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711520035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000038 0.000017 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 0.000000394 0.000000081 2 9 0.000000312 0.000000971 0.000000537 3 9 -0.000000165 0.000000515 0.000000052 4 8 -0.000000069 0.000000070 -0.000000104 5 7 0.000000518 -0.000000248 0.000000566 6 7 0.000000435 -0.000000563 0.000000229 7 7 0.000001009 -0.000000424 0.000000575 8 7 -0.000000186 0.000000039 -0.000000146 9 7 -0.000000371 -0.000001843 -0.000000794 10 6 0.000000633 -0.000000326 0.000000319 11 6 0.000000536 0.000000006 0.000000542 12 6 0.000000402 0.000000374 0.000000344 13 6 -0.000000043 0.000000053 0.000000140 14 6 -0.000000085 0.000000666 -0.000000043 15 6 -0.000000491 0.000000650 -0.000000178 16 6 0.000000125 0.000000247 0.000000121 17 6 0.000000016 -0.000000027 -0.000000100 18 6 -0.000000189 -0.000000095 -0.000000099 19 6 -0.000000651 -0.000001447 -0.000001021 20 6 -0.000000256 -0.000000503 -0.000000453 21 6 -0.000000178 -0.000000762 -0.000000306 22 6 -0.000000325 -0.000000997 -0.000000443 23 6 -0.000000211 -0.000001239 -0.000000604 24 6 -0.000000386 -0.000001018 -0.000000603 25 6 -0.000000457 -0.000000552 -0.000000498 26 6 0.000000214 0.000000480 0.000000171 27 6 -0.000000113 0.000000432 0.000000152 28 6 -0.000000037 0.000000679 0.000000033 29 6 0.000000148 0.000000868 0.000000413 30 6 0.000000180 0.000001041 0.000000483 31 6 0.000000166 0.000000827 0.000000311 32 1 0.000000691 -0.000000912 0.000000351 33 1 0.000000709 0.000000251 0.000000670 34 1 -0.000000142 -0.000000097 -0.000000136 35 1 0.000000089 0.000000754 0.000000260 36 1 -0.000000156 0.000000045 -0.000000084 37 1 -0.000000046 -0.000000596 -0.000000219 38 1 -0.000000185 -0.000001167 -0.000000501 39 1 -0.000000544 -0.000001087 -0.000000775 40 1 -0.000000406 -0.000000527 -0.000000480 41 1 -0.000000155 0.000000171 -0.000000065 42 1 0.000000105 0.000001075 0.000000379 43 1 0.000000323 0.000001257 0.000000620 44 1 0.000000486 0.000000360 0.000000569 45 1 0.000000361 -0.000000042 0.000000270 46 1 -0.000000477 0.000000489 -0.000000276 47 1 -0.000000485 0.000000866 -0.000000174 48 1 -0.000000411 0.000000893 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000067 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.96D-11 DEPred=-2.48D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-9.41056761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11355 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26338 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84481 -0.00000 0.00000 -0.00001 -0.00001 -0.84483 D7 -2.94321 0.00000 0.00000 -0.00001 -0.00001 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 -0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 0.00000 0.00000 0.00000 0.00000 0.03497 D14 -1.56403 0.00000 0.00000 0.00001 0.00001 -1.56403 D15 2.57670 0.00000 0.00000 0.00001 0.00001 2.57671 D16 0.53667 -0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54648 0.00000 0.00000 0.00001 0.00001 1.54649 D18 -0.59597 -0.00000 0.00000 0.00000 0.00000 -0.59596 D19 -2.63600 -0.00000 0.00000 0.00000 0.00000 -2.63599 D20 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12026 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D30 0.92206 -0.00000 0.00000 0.00000 0.00000 0.92207 D31 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03773 D32 -1.12699 0.00000 0.00000 0.00000 0.00000 -1.12699 D33 3.04866 -0.00000 0.00000 0.00000 0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 0.00000 0.00000 -1.11886 D35 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D36 -1.14409 0.00000 0.00000 0.00000 0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 0.00000 0.00000 0.97157 D38 3.09003 0.00000 0.00000 0.00000 0.00000 3.09004 D39 -1.05287 0.00000 0.00000 -0.00000 -0.00000 -1.05287 D40 1.07699 0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D42 3.12002 0.00000 0.00000 -0.00001 -0.00001 3.12001 D43 -1.03331 0.00000 0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 0.00000 0.00000 -0.00000 -0.00000 1.03204 D45 1.01000 -0.00000 0.00000 -0.00001 -0.00001 1.00999 D46 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D47 -1.07798 0.00000 0.00000 -0.00001 -0.00001 -1.07799 D48 -0.01100 0.00000 0.00000 0.00000 0.00000 -0.01100 D49 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 0.00000 0.00000 -1.05872 D52 -2.10732 0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00277 0.00000 0.00000 -0.00001 -0.00001 1.00277 D55 3.09710 0.00000 0.00000 -0.00001 -0.00001 3.09709 D56 -1.09512 0.00000 0.00000 -0.00001 -0.00001 -1.09513 D57 -1.14126 -0.00000 0.00000 -0.00001 -0.00001 -1.14127 D58 0.95306 -0.00000 0.00000 -0.00001 -0.00001 0.95305 D59 3.04403 -0.00000 0.00000 -0.00001 -0.00001 3.04402 D60 3.07935 0.00000 0.00000 -0.00001 -0.00001 3.07935 D61 -1.10951 0.00000 0.00000 -0.00001 -0.00001 -1.10951 D62 0.98146 0.00000 0.00000 -0.00001 -0.00001 0.98145 D63 2.38549 0.00000 0.00000 0.00004 0.00004 2.38553 D64 -0.78719 0.00000 0.00000 0.00003 0.00003 -0.78715 D65 -1.74507 0.00000 0.00000 0.00004 0.00004 -1.74503 D66 1.36544 0.00000 0.00000 0.00004 0.00004 1.36547 D67 0.32476 0.00000 0.00000 0.00004 0.00004 0.32480 D68 -2.84792 0.00000 0.00000 0.00003 0.00003 -2.84789 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D71 3.10664 -0.00000 0.00000 0.00000 0.00000 3.10664 D72 -0.02166 -0.00000 0.00000 0.00000 0.00000 -0.02166 D73 2.84502 0.00000 0.00000 0.00001 0.00001 2.84502 D74 -0.29853 0.00000 0.00000 0.00001 0.00001 -0.29852 D75 -0.31053 0.00000 0.00000 0.00001 0.00001 -0.31052 D76 2.82911 0.00000 0.00000 0.00001 0.00001 2.82912 D77 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01054 0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 -0.00000 0.00000 -0.00000 -0.00000 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 0.00000 0.00000 0.00000 0.00738 D84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D85 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 -0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.719037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926590 6.672196 2 9 0 -1.993577 10.817243 2.821830 3 9 0 2.363539 9.382182 -0.058463 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126392 11.195085 5.090716 6 7 0 2.138374 10.916533 5.943552 7 7 0 2.709313 12.614134 4.570789 8 7 0 -0.491440 7.381727 6.489786 9 7 0 3.767688 4.254633 11.992274 10 6 0 3.059558 11.790698 5.592819 11 6 0 1.488257 12.206434 4.283107 12 6 0 -0.102289 10.427908 5.114147 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350360 8.337799 4.372576 15 6 0 -1.366100 7.115845 3.443471 16 6 0 -1.476985 7.878972 5.802319 17 6 0 -2.193308 7.229892 8.033599 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984735 4.723065 11.280293 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114402 6.372629 10.060454 22 6 0 0.817952 5.811166 10.914695 23 6 0 2.013824 5.303021 10.398437 24 6 0 2.264752 5.363708 9.025167 25 6 0 1.323236 5.924344 8.178952 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176735 9.297964 1.963411 28 6 0 1.279854 9.738289 0.655710 29 6 0 0.315431 10.527906 0.056547 30 6 0 -0.796427 10.886763 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015562 11.841458 6.094861 33 1 0 0.838743 12.610028 3.519908 34 1 0 0.919198 7.979471 5.321641 35 1 0 -2.207798 8.972048 4.139019 36 1 0 -2.743524 7.004417 8.934288 37 1 0 -1.027624 6.783543 10.475237 38 1 0 0.628501 5.771649 11.980929 39 1 0 3.192419 4.969883 8.626564 40 1 0 1.512502 5.966274 7.113623 41 1 0 1.953117 8.681991 2.395793 42 1 0 0.435094 10.851229 -0.970228 43 1 0 -1.586105 11.502915 0.395110 44 1 0 -0.929102 11.081863 4.838014 45 1 0 -0.242573 10.104484 6.144840 46 1 0 -0.482461 6.499393 3.616567 47 1 0 -2.255733 6.510060 3.627331 48 1 0 -1.374954 7.425215 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479504 3.876185 5.597428 2.845147 0.000000 6 N 5.970048 5.179577 6.199123 3.086729 1.352415 7 N 7.663374 5.329620 5.656416 4.499099 2.188530 8 N 2.551466 5.245292 7.418376 2.767775 4.372240 9 N 9.342497 12.663216 13.171320 9.010969 10.137939 10 C 7.248506 5.844670 6.182426 4.066033 2.084225 11 C 6.630731 4.023474 5.252785 3.812416 1.343877 12 C 4.117059 2.997210 5.824925 2.421364 1.448712 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698398 3.805327 5.595538 2.958522 5.056297 16 C 1.734964 4.217062 7.166452 2.939982 4.275576 17 C 1.718592 6.330207 9.533032 4.989460 5.950103 18 C 2.540229 6.337081 8.792239 4.087016 5.351445 19 C 8.188027 11.552843 12.274390 7.982237 9.146111 20 C 3.985085 7.619670 9.494322 4.760996 6.050215 21 C 4.700176 8.699630 10.843896 6.077257 7.035193 22 C 6.072748 9.922699 11.642646 6.961926 7.937282 23 C 6.758696 10.191706 11.229810 6.765848 7.979715 24 C 6.291633 9.292782 9.933289 5.614444 7.126060 25 C 4.977398 7.977497 8.994103 4.480374 6.112010 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142533 30 C 6.921646 2.343918 3.605512 4.796239 4.704773 31 C 5.608281 1.357258 4.059555 3.682649 3.676433 32 H 8.034958 6.918923 6.829393 4.790683 3.126245 33 H 6.814264 3.423948 5.054575 4.302659 2.133599 34 H 4.124319 4.773495 5.744497 0.976916 3.230546 35 H 2.846437 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243080 10.611571 6.052371 6.878299 37 H 4.423933 8.705081 11.367135 6.577050 7.286600 38 H 6.769690 10.780649 12.688313 7.981403 8.782744 39 H 7.115331 9.735559 9.776765 5.801504 7.451432 40 H 4.919006 7.365051 7.989463 3.635251 5.619759 41 H 6.570230 4.507461 2.584973 2.259646 3.776471 42 H 8.865947 4.503254 2.590041 5.990109 6.109924 43 H 7.357141 2.554438 4.505876 5.762696 5.431494 44 H 4.185135 2.295240 6.140512 3.358886 2.074062 45 H 3.535593 3.823144 6.767164 2.724135 2.043196 46 H 4.195034 4.643157 5.469556 2.620237 5.177939 47 H 3.434897 4.389690 6.570528 3.938311 5.960682 48 H 4.593036 3.474045 4.882171 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144540 11.228529 7.628647 0.000000 10 C 1.317482 1.358405 5.731768 9.911949 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602768 3.364972 10.019714 3.476148 13 C 3.302529 4.417278 2.968438 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936211 3.180527 10.374215 6.786781 16 C 4.724144 6.439217 1.300447 8.885829 5.993806 17 C 6.059957 8.063301 2.302774 7.749628 7.372311 18 C 5.255850 7.376200 1.381629 6.857402 6.558248 19 C 8.219256 10.361577 6.488546 1.157307 9.072177 20 C 5.629148 7.863273 2.467350 5.383863 6.848490 21 C 6.532299 8.778734 3.729625 4.825811 7.706442 22 C 7.247106 9.492249 4.874525 3.504984 8.312760 23 C 7.167498 9.375370 5.086739 2.591423 8.141098 24 C 6.351865 8.521021 4.254075 3.506078 7.329320 25 C 5.530228 7.726147 2.875812 4.827494 6.642064 26 C 4.028883 4.377163 4.428328 11.341603 4.662742 27 C 4.402958 4.488229 5.190650 11.520691 4.788669 28 C 5.485125 5.063762 6.536613 12.836568 5.635138 29 C 6.175029 5.519184 7.206667 13.918822 6.306757 30 C 5.915146 5.425258 6.682980 13.780664 6.211381 31 C 4.909174 4.872597 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352813 9.612535 1.081002 33 H 3.229708 2.145554 6.158303 12.254481 3.146472 34 H 3.240293 5.024778 1.926592 8.153873 4.379513 35 H 5.091814 6.134264 3.316793 10.937735 6.148444 36 H 6.934124 8.957817 3.345121 7.701199 8.231019 37 H 6.902268 9.100714 4.065604 5.629547 8.100288 38 H 8.074619 10.298523 5.830889 3.486539 9.107521 39 H 6.608496 8.667023 4.894245 3.488627 7.466243 40 H 5.125021 7.217507 2.531494 5.640639 6.215315 41 H 4.196916 4.556774 4.942401 10.723181 4.594481 42 H 7.120799 6.243618 8.279354 14.921384 7.130498 43 H 6.708264 6.092760 7.438250 14.686555 6.977191 44 H 3.264805 3.956934 4.075648 10.947800 4.120872 45 H 2.523658 4.182059 2.755782 9.192140 3.748615 46 H 5.638684 6.963334 3.005658 9.656872 6.667037 47 H 6.640035 7.924741 3.473641 10.551816 7.746006 48 H 6.091835 6.952069 4.187240 11.338769 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563288 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481697 17 C 7.237823 4.808624 4.825705 3.916773 4.665464 18 C 6.683506 4.390949 4.276058 3.673053 4.351097 19 C 10.353785 8.949654 8.925088 8.920532 9.277442 20 C 7.387541 5.362554 5.286355 4.937424 5.489189 21 C 8.365377 6.396200 6.523603 6.143406 6.775218 22 C 9.237247 7.470442 7.587995 7.340625 7.892493 23 C 9.237456 7.659381 7.622368 7.539138 7.942403 24 C 8.361398 6.822395 6.598010 6.600065 6.885375 25 C 7.393883 5.630918 5.346550 5.240361 5.574673 26 C 3.312234 2.515428 1.525467 2.537262 2.998427 27 C 3.733260 3.583269 2.536151 3.621078 3.663091 28 C 4.392401 4.718428 3.805988 4.763874 4.652945 29 C 4.696466 5.075807 4.348174 5.118549 5.093228 30 C 4.363306 4.385911 3.844229 4.417130 4.635799 31 C 3.673411 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389715 2.661077 1.930696 2.485964 3.081551 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161032 5.769739 5.885201 4.952578 5.662047 37 H 8.606967 6.548200 6.812025 6.305739 7.047746 38 H 10.069861 8.328715 8.547213 8.269707 8.869807 39 H 8.610311 7.278888 6.939980 7.076448 7.228396 40 H 6.852153 5.148944 4.634702 4.618814 4.803943 41 H 4.024892 3.829148 2.732845 3.865114 3.816759 42 H 5.526596 6.122712 5.430973 6.168527 6.056247 43 H 5.006313 5.062279 4.689683 5.088593 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074399 4.221434 2.782925 2.168994 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871851 8.758438 29 C 6.575979 8.989107 8.555118 12.914869 9.551436 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860412 6.611952 11.482051 7.765375 32 H 6.779008 7.973413 7.071312 8.866952 7.150490 33 H 5.740634 7.649353 7.230128 11.270893 8.083604 34 H 2.445985 4.195745 3.181161 7.097616 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597064 2.932592 37 H 4.820587 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783512 4.021954 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293476 9.781190 6.924265 42 H 7.639224 10.054426 9.630718 13.933065 10.621334 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162138 5.012132 9.861815 6.124744 45 H 2.567878 3.954246 3.546387 8.108519 4.479402 46 H 2.769445 4.792786 4.198934 8.597062 5.102481 47 H 2.685320 4.465116 4.391717 9.445829 5.586989 48 H 3.436884 5.698996 5.407389 10.257705 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033775 9.073291 9.029014 7.928271 6.721073 27 C 8.705557 9.613115 9.370697 8.156626 7.073594 28 C 10.085674 10.994655 10.729914 9.494988 8.434882 29 C 10.841090 11.849032 11.710621 10.531142 9.390523 30 C 10.317581 11.424333 11.447893 10.363328 9.135158 31 C 8.963801 10.093226 10.176067 9.142624 7.883909 32 H 7.917740 8.355833 8.079535 7.322109 6.826734 33 H 9.088034 10.045289 10.103827 9.211435 8.163320 34 H 5.109463 5.999504 5.842555 4.729570 3.542742 35 H 6.797255 8.065738 8.394294 7.543094 6.170718 36 H 2.929111 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061012 8.686970 7.420022 6.437880 42 H 11.917874 12.915115 12.748393 11.548526 10.429309 43 H 11.041043 12.199885 12.307101 11.269288 10.008643 44 H 7.079159 8.231555 8.542490 7.773689 6.544838 45 H 5.410656 6.504523 6.799887 6.087522 4.905400 46 H 6.455634 7.444958 7.325060 6.171702 4.940301 47 H 6.781538 7.939879 8.095304 7.133411 5.819737 48 H 7.837391 8.942275 8.944816 7.837679 6.554635 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621137 6.441412 7.202612 7.212401 33 H 3.159435 3.675145 4.079840 4.074795 3.605337 34 H 3.200655 3.616968 4.999443 5.880500 5.636458 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308962 8.319971 9.601900 10.029281 9.214235 37 H 8.332932 9.145091 10.510856 11.152271 10.504639 38 H 10.048678 10.634196 12.017449 12.841763 12.370594 39 H 8.152597 8.197127 9.483150 10.611969 10.585462 40 H 5.907116 6.143092 7.482437 8.487861 8.324939 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971736 4.037024 45 H 3.460847 4.488793 5.708102 6.128456 5.422337 46 H 3.319673 3.649364 4.728940 5.435007 5.218836 47 H 4.008404 4.724709 5.634924 5.958563 5.406879 48 H 2.672290 3.194738 3.928177 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010018 4.969383 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859426 8.783198 8.577355 5.236170 5.210872 37 H 9.129099 8.378778 9.263252 5.637367 6.806617 38 H 11.024131 9.108269 10.881016 7.021759 8.932116 39 H 9.440391 7.369235 9.486282 5.014746 8.081939 40 H 7.132123 6.466914 7.583416 2.759741 5.632369 41 H 3.363346 5.283845 4.234967 3.181684 4.520640 42 H 3.383818 7.982217 4.839176 6.933178 6.051495 43 H 2.132395 7.998778 4.107304 6.554534 4.561649 44 H 2.797584 5.158134 2.682902 3.643479 2.564172 45 H 4.097905 4.599053 3.786457 2.557938 3.027844 46 H 4.243007 7.410250 6.252582 2.657547 3.060027 47 H 4.430191 8.593117 6.840828 3.887164 2.515056 48 H 3.071196 7.888896 5.748352 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818523 10.104432 7.357862 5.461427 42 H 11.090581 12.234552 13.913015 11.588420 9.506431 43 H 9.720786 11.144207 13.114233 11.544334 9.240897 44 H 6.057817 7.089678 9.035803 8.288326 6.108115 45 H 4.862735 5.513374 7.320668 6.657497 4.598219 46 H 5.800483 6.886167 8.469144 6.398767 4.061218 47 H 5.352207 6.962533 8.868295 7.552937 5.162319 48 H 6.692200 8.111073 9.929696 8.105333 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510914 0.000000 45 H 4.571641 7.186170 6.067956 1.770419 0.000000 46 H 3.490855 6.388980 6.052360 4.763450 4.409807 47 H 4.893709 6.871960 5.985337 4.911933 4.828100 48 H 3.557463 5.133458 4.547525 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713253385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000030 -0.000017 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1110 586. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000520 0.000000094 2 9 0.000000360 0.000000884 0.000000506 3 9 -0.000000141 0.000000526 0.000000010 4 8 -0.000000094 -0.000000048 -0.000000003 5 7 0.000000562 0.000000189 0.000000256 6 7 0.000000590 -0.000000401 0.000000425 7 7 0.000000514 -0.000000188 0.000000523 8 7 -0.000000184 0.000000002 -0.000000093 9 7 -0.000000572 -0.000001775 -0.000001009 10 6 0.000000713 -0.000000884 0.000000449 11 6 0.000000785 -0.000000123 0.000000498 12 6 0.000000284 -0.000000050 0.000000365 13 6 0.000000158 0.000000511 0.000000133 14 6 -0.000000133 0.000000400 0.000000127 15 6 -0.000000312 0.000000717 -0.000000128 16 6 -0.000000170 0.000000347 -0.000000050 17 6 -0.000000187 0.000000105 -0.000000060 18 6 -0.000000140 -0.000000162 -0.000000306 19 6 -0.000000287 -0.000001588 -0.000000656 20 6 -0.000000232 -0.000000517 -0.000000275 21 6 -0.000000161 -0.000000648 -0.000000380 22 6 -0.000000179 -0.000001069 -0.000000515 23 6 -0.000000475 -0.000001136 -0.000000653 24 6 -0.000000457 -0.000000961 -0.000000683 25 6 -0.000000340 -0.000000729 -0.000000501 26 6 -0.000000015 0.000000518 0.000000251 27 6 0.000000015 0.000000416 0.000000016 28 6 -0.000000035 0.000000594 0.000000233 29 6 0.000000062 0.000000953 0.000000294 30 6 0.000000258 0.000001016 0.000000429 31 6 0.000000142 0.000000850 0.000000503 32 1 0.000000744 -0.000000812 0.000000360 33 1 0.000000751 0.000000199 0.000000704 34 1 -0.000000108 -0.000000087 -0.000000155 35 1 -0.000000053 0.000000745 0.000000197 36 1 -0.000000081 0.000000021 -0.000000081 37 1 -0.000000080 -0.000000569 -0.000000212 38 1 -0.000000175 -0.000001174 -0.000000481 39 1 -0.000000530 -0.000001135 -0.000000763 40 1 -0.000000433 -0.000000508 -0.000000510 41 1 -0.000000137 0.000000198 -0.000000073 42 1 0.000000089 0.000001070 0.000000407 43 1 0.000000310 0.000001247 0.000000616 44 1 0.000000502 0.000000367 0.000000470 45 1 0.000000366 0.000000022 0.000000323 46 1 -0.000000555 0.000000477 -0.000000314 47 1 -0.000000548 0.000000813 -0.000000199 48 1 -0.000000400 0.000000858 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000035 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.86D-11 DEPred=-2.72D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.43158530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 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0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.932197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926609 6.672202 2 9 0 -1.993579 10.817238 2.821827 3 9 0 2.363542 9.382183 -0.058462 4 8 0 1.085032 8.419798 4.465501 5 7 0 1.126387 11.195092 5.090715 6 7 0 2.138366 10.916546 5.943556 7 7 0 2.709306 12.614143 4.570787 8 7 0 -0.491439 7.381725 6.489786 9 7 0 3.767683 4.254613 11.992267 10 6 0 3.059550 11.790711 5.592822 11 6 0 1.488252 12.206438 4.283103 12 6 0 -0.102293 10.427911 5.114146 13 6 0 -0.055353 9.191510 4.177613 14 6 0 -1.350357 8.337798 4.372577 15 6 0 -1.366090 7.115840 3.443476 16 6 0 -1.476983 7.878976 5.802320 17 6 0 -2.193303 7.229907 8.033605 18 6 0 -0.873912 7.013870 7.765440 19 6 0 2.984731 4.723049 11.280288 20 6 0 0.121514 6.431385 8.682720 21 6 0 -0.114397 6.372634 10.060455 22 6 0 0.817955 5.811165 10.914695 23 6 0 2.013821 5.303010 10.398434 24 6 0 2.264745 5.363691 9.025163 25 6 0 1.323231 5.924332 8.178949 26 6 0 0.067497 9.650292 2.727966 27 6 0 1.176738 9.297966 1.963412 28 6 0 1.279855 9.738288 0.655710 29 6 0 0.315431 10.527902 0.056545 30 6 0 -0.796428 10.886758 0.807889 31 6 0 -0.896780 10.445713 2.113907 32 1 0 4.015552 11.841476 6.094866 33 1 0 0.838739 12.610027 3.519900 34 1 0 0.919199 7.979475 5.321643 35 1 0 -2.207796 8.972043 4.139014 36 1 0 -2.743519 7.004439 8.934296 37 1 0 -1.027614 6.783556 10.475240 38 1 0 0.628507 5.771652 11.980929 39 1 0 3.192408 4.969858 8.626558 40 1 0 1.512493 5.966259 7.113619 41 1 0 1.953121 8.681995 2.395795 42 1 0 0.435093 10.851223 -0.970230 43 1 0 -1.586107 11.502907 0.395106 44 1 0 -0.929107 11.081864 4.838010 45 1 0 -0.242578 10.104490 6.144839 46 1 0 -0.482451 6.499390 3.616577 47 1 0 -2.255723 6.510055 3.627333 48 1 0 -1.374940 7.425207 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914158 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649280 4.234056 4.798647 0.000000 5 N 5.479492 3.876185 5.597430 2.845147 0.000000 6 N 5.970035 5.179577 6.199128 3.086731 1.352415 7 N 7.663361 5.329620 5.656418 4.499098 2.188530 8 N 2.551466 5.245292 7.418376 2.767777 4.372245 9 N 9.342498 12.663220 13.171320 9.010971 10.137954 10 C 7.248493 5.844670 6.182430 4.066034 2.084225 11 C 6.630719 4.023474 5.252784 3.812414 1.343877 12 C 4.117046 2.997209 5.824926 2.421364 1.448713 13 C 4.044884 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875193 2.438541 3.848911 15 C 3.698407 3.805330 5.595537 2.958520 5.056296 16 C 1.734963 4.217060 7.166452 2.939982 4.275575 17 C 1.718592 6.330202 9.533031 4.989458 5.950095 18 C 2.540229 6.337079 8.792239 4.087016 5.351446 19 C 8.188027 11.552846 12.274390 7.982239 9.146125 20 C 3.985085 7.619671 9.494322 4.760997 6.050221 21 C 4.700176 8.699630 10.843894 6.077254 7.035194 22 C 6.072748 9.922700 11.642645 6.961925 7.937288 23 C 6.758696 10.191709 11.229810 6.765849 7.979727 24 C 6.291633 9.292785 9.933291 5.614448 7.126077 25 C 4.977398 7.977500 8.994105 4.480378 6.112025 26 C 5.272499 2.370360 3.620481 2.359772 3.015003 27 C 6.427274 3.618835 2.345969 2.653307 3.658094 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834291 3.614143 2.349607 4.947249 5.142534 30 C 6.921641 2.343918 3.605512 4.796239 4.704773 31 C 5.608275 1.357258 4.059555 3.682649 3.676433 32 H 8.034945 6.918923 6.829401 4.790685 3.126245 33 H 6.814252 3.423948 5.054570 4.302655 2.133599 34 H 4.124316 4.773495 5.744498 0.976916 3.230550 35 H 2.846437 2.277195 6.219659 3.354741 4.118793 36 H 2.454007 7.243074 10.611570 6.052369 6.878288 37 H 4.423933 8.705079 11.367132 6.577046 7.286596 38 H 6.769690 10.780650 12.688310 7.981400 8.782746 39 H 7.115331 9.735564 9.776769 5.801510 7.451454 40 H 4.919005 7.365054 7.989467 3.635259 5.619779 41 H 6.570229 4.507461 2.584973 2.259647 3.776472 42 H 8.865944 4.503254 2.590041 5.990110 6.109925 43 H 7.357135 2.554438 4.505876 5.762696 5.431494 44 H 4.185122 2.295238 6.140512 3.358886 2.074062 45 H 3.535579 3.823143 6.767165 2.724135 2.043196 46 H 4.195041 4.643161 5.469560 2.620237 5.177939 47 H 3.434911 4.389691 6.570526 3.938311 5.960682 48 H 4.593045 3.474050 4.882167 3.364395 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439504 6.426937 0.000000 9 N 9.144557 11.228547 7.628647 0.000000 10 C 1.317482 1.358406 5.731773 9.911969 0.000000 11 C 2.200812 1.319075 5.662728 11.307455 2.087384 12 C 2.438696 3.602768 3.364977 10.019724 3.476148 13 C 3.302530 4.417277 2.968440 10.002869 4.296659 14 C 4.614012 5.899769 2.476770 10.046214 5.732267 15 C 5.742558 6.936210 3.180521 10.374202 6.786781 16 C 4.724143 6.439215 1.300447 8.885829 5.993804 17 C 6.059948 8.063292 2.302774 7.749628 7.372301 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219273 10.361594 6.488546 1.157307 9.072195 20 C 5.629154 7.863279 2.467350 5.383863 6.848496 21 C 6.532299 8.778735 3.729625 4.825811 7.706442 22 C 7.247111 9.492254 4.874524 3.504984 8.312764 23 C 7.167512 9.375384 5.086739 2.591423 8.141113 24 C 6.351887 8.521041 4.254074 3.506078 7.329342 25 C 5.530247 7.726164 2.875812 4.827494 6.642083 26 C 4.028885 4.377163 4.428329 11.341605 4.662743 27 C 4.402962 4.488229 5.190650 11.520692 4.788672 28 C 5.485129 5.063763 6.536613 12.836569 5.635142 29 C 6.175032 5.519186 7.206667 13.918823 6.306761 30 C 5.915148 5.425259 6.682980 13.780666 6.211383 31 C 4.909175 4.872597 5.357297 12.556629 5.437317 32 H 2.098146 2.150840 6.352819 9.612558 1.081002 33 H 3.229708 2.145554 6.158306 12.254495 3.146472 34 H 3.240298 5.024781 1.926593 8.153875 4.379517 35 H 5.091816 6.134266 3.316793 10.937736 6.148446 36 H 6.934112 8.957806 3.345121 7.701199 8.231006 37 H 6.902260 9.100708 4.065604 5.629547 8.100279 38 H 8.074619 10.298524 5.830889 3.486540 9.107522 39 H 6.608525 8.667050 4.894245 3.488626 7.466274 40 H 5.125047 7.217529 2.531493 5.640639 6.215341 41 H 4.196920 4.556775 4.942402 10.723181 4.594484 42 H 7.120803 6.243621 8.279354 14.921385 7.130502 43 H 6.708265 6.092761 7.438250 14.686558 6.977193 44 H 3.264805 3.956935 4.075653 10.947812 4.120872 45 H 2.523656 4.182058 2.755789 9.192153 3.748614 46 H 5.638685 6.963335 3.005648 9.656854 6.667037 47 H 6.640035 7.924741 3.473635 10.551803 7.746006 48 H 6.091835 6.952068 4.187234 11.338756 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976647 2.526550 1.506890 2.481697 17 C 7.237816 4.808617 4.825702 3.916773 4.665467 18 C 6.683507 4.390950 4.276057 3.673052 4.351094 19 C 10.353800 8.949664 8.925091 8.920531 9.277430 20 C 7.387546 5.362558 5.286356 4.937423 5.489182 21 C 8.365378 6.396201 6.523602 6.143405 6.775212 22 C 9.237252 7.470446 7.587995 7.340624 7.892486 23 C 9.237468 7.659390 7.622370 7.539137 7.942392 24 C 8.361415 6.822408 6.598014 6.600063 6.885362 25 C 7.393897 5.630929 5.346554 5.240359 5.574661 26 C 3.312232 2.515427 1.525467 2.537261 2.998428 27 C 3.733258 3.583269 2.536151 3.621078 3.663090 28 C 4.392399 4.718428 3.805988 4.763873 4.652945 29 C 4.696465 5.075807 4.348174 5.118548 5.093229 30 C 4.363305 4.385911 3.844229 4.417130 4.635801 31 C 3.673410 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222111 6.635889 7.636987 33 H 1.080384 2.861606 3.594196 4.875566 5.920575 34 H 4.389716 2.661079 1.930696 2.485962 3.081545 35 H 4.913537 2.739266 2.163948 1.091797 2.153539 36 H 8.161022 5.769730 5.885198 4.952578 5.662051 37 H 8.606962 6.548196 6.812022 6.305738 7.047744 38 H 10.069864 8.328717 8.547212 8.269706 8.869801 39 H 8.610334 7.278904 6.939987 7.076446 7.228381 40 H 6.852172 5.148959 4.634709 4.618812 4.803929 41 H 4.024889 3.829149 2.732846 3.865114 3.816757 42 H 5.526595 6.122712 5.430972 6.168526 6.056248 43 H 5.006312 5.062278 4.689683 5.088592 5.346712 44 H 2.723272 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221434 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869707 6.254541 5.763083 10.292239 6.769296 27 C 4.877805 7.244397 6.563977 10.535790 7.381048 28 C 6.127381 8.531596 7.912612 11.871852 8.758438 29 C 6.575978 8.989105 8.555117 12.914870 9.551436 30 C 5.869775 8.217956 7.963215 12.726335 9.094280 31 C 4.530912 6.860408 6.611951 11.482053 7.765375 32 H 6.779006 7.973403 7.071312 8.866972 7.150497 33 H 5.740632 7.649347 7.230129 11.270906 8.083609 34 H 2.445984 4.195743 3.181161 7.097618 3.785461 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079267 2.204936 6.597065 2.932591 37 H 4.820587 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639222 10.054423 9.630717 13.933067 10.621334 43 H 6.510204 8.773476 8.659129 13.614192 9.865133 44 H 3.389477 5.162131 5.012133 9.861826 6.124749 45 H 2.567876 3.954238 3.546388 8.108531 4.479409 46 H 2.769444 4.792787 4.198928 8.597046 5.102470 47 H 2.685322 4.465122 4.391716 9.445817 5.586983 48 H 3.436884 5.698999 5.407385 10.257693 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073291 9.029015 7.928274 6.721076 27 C 8.705555 9.613114 9.370697 8.156629 7.073597 28 C 10.085672 10.994654 10.729914 9.494990 8.434884 29 C 10.841089 11.849031 11.710622 10.531144 9.390525 30 C 10.317580 11.424333 11.447895 10.363331 9.135161 31 C 8.963800 10.093226 10.176069 9.142627 7.883912 32 H 7.917740 8.355838 8.079552 7.322135 6.826756 33 H 9.088036 10.045294 10.103838 9.211449 8.163332 34 H 5.109461 5.999503 5.842556 4.729574 3.542746 35 H 6.797257 8.065740 8.394295 7.543094 6.170719 36 H 2.929111 4.246172 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267695 9.061011 8.686970 7.420024 6.437883 42 H 11.917873 12.915115 12.748394 11.548528 10.429311 43 H 11.041042 12.199885 12.307103 11.269291 10.008645 44 H 7.079162 8.231560 8.542499 7.773701 6.544848 45 H 5.410659 6.504529 6.799898 6.087537 4.905414 46 H 6.455624 7.444946 7.325044 6.171685 4.940285 47 H 6.781535 7.939873 8.095293 7.133396 5.819724 48 H 7.837386 8.942267 8.944804 7.837665 6.554623 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621141 6.441417 7.202617 7.212404 33 H 3.159431 3.675139 4.079835 4.074791 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036650 4.988412 5.045189 4.093225 36 H 7.308959 8.319969 9.601898 10.029278 9.214231 37 H 8.332929 9.145088 10.510853 11.152269 10.504637 38 H 10.048677 10.634194 12.017447 12.841762 12.370593 39 H 8.152602 8.197131 9.483153 10.611973 10.585467 40 H 5.907121 6.143097 7.482441 8.487864 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319677 3.649368 4.728944 5.435011 5.218841 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194734 3.928174 4.238165 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475121 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010023 4.969383 0.000000 35 H 2.826929 7.126645 4.785354 3.487392 0.000000 36 H 7.859422 8.783184 8.577346 5.236167 5.210872 37 H 9.129096 8.378768 9.263250 5.637363 6.806619 38 H 11.024131 9.108269 10.881019 7.021757 8.932119 39 H 9.440396 7.369271 9.486300 5.014752 8.081939 40 H 7.132127 6.466942 7.583431 2.759749 5.632368 41 H 3.363346 5.283850 4.234961 3.181685 4.520639 42 H 3.383818 7.982222 4.839172 6.933178 6.051492 43 H 2.132396 7.998781 4.107303 6.554534 4.561647 44 H 2.797583 5.158134 2.682904 3.643481 2.564174 45 H 4.097905 4.599053 3.786458 2.557942 3.027846 46 H 4.243012 7.410251 6.252581 2.657540 3.060027 47 H 4.430191 8.593117 6.840826 3.887160 2.515055 48 H 3.071199 7.888895 5.748350 3.758127 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282472 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818520 10.104429 7.357867 5.461432 42 H 11.090579 12.234550 13.913014 11.588424 9.506434 43 H 9.720781 11.144205 13.114233 11.544338 9.240900 44 H 6.057809 7.089677 9.035807 8.288341 6.108128 45 H 4.862725 5.513371 7.320671 6.657515 4.598236 46 H 5.800485 6.886161 8.469133 6.398747 4.061199 47 H 5.352216 6.962535 8.868291 7.552919 5.162302 48 H 6.692205 8.111071 9.929690 8.105316 5.719423 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490857 6.388985 6.052365 4.763451 4.409806 47 H 4.893708 6.871958 5.985337 4.911934 4.828101 48 H 3.557458 5.133458 4.547529 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713026230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000013 0.000005 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2958 2781. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000407 0.000000076 2 9 0.000000308 0.000000944 0.000000527 3 9 -0.000000151 0.000000521 0.000000035 4 8 -0.000000066 0.000000032 -0.000000082 5 7 0.000000487 -0.000000235 0.000000434 6 7 0.000000477 -0.000000432 0.000000253 7 7 0.000000895 -0.000000378 0.000000542 8 7 -0.000000164 0.000000054 -0.000000132 9 7 -0.000000507 -0.000001770 -0.000000934 10 6 0.000000676 -0.000000495 0.000000358 11 6 0.000000651 0.000000023 0.000000688 12 6 0.000000398 0.000000195 0.000000335 13 6 0.000000018 0.000000243 0.000000140 14 6 -0.000000096 0.000000597 0.000000043 15 6 -0.000000436 0.000000676 -0.000000135 16 6 -0.000000058 0.000000275 0.000000017 17 6 -0.000000092 0.000000022 -0.000000089 18 6 -0.000000165 -0.000000127 -0.000000161 19 6 -0.000000331 -0.000001616 -0.000000715 20 6 -0.000000241 -0.000000506 -0.000000356 21 6 -0.000000193 -0.000000718 -0.000000356 22 6 -0.000000346 -0.000000982 -0.000000456 23 6 -0.000000364 -0.000001167 -0.000000694 24 6 -0.000000406 -0.000000985 -0.000000720 25 6 -0.000000411 -0.000000612 -0.000000499 26 6 0.000000102 0.000000514 0.000000194 27 6 -0.000000067 0.000000411 0.000000102 28 6 -0.000000035 0.000000635 0.000000114 29 6 0.000000106 0.000000914 0.000000365 30 6 0.000000203 0.000001025 0.000000489 31 6 0.000000192 0.000000825 0.000000348 32 1 0.000000707 -0.000000880 0.000000329 33 1 0.000000692 0.000000254 0.000000656 34 1 -0.000000112 -0.000000104 -0.000000107 35 1 0.000000033 0.000000741 0.000000233 36 1 -0.000000118 0.000000023 -0.000000090 37 1 -0.000000059 -0.000000610 -0.000000221 38 1 -0.000000185 -0.000001192 -0.000000469 39 1 -0.000000514 -0.000001094 -0.000000762 40 1 -0.000000409 -0.000000509 -0.000000494 41 1 -0.000000151 0.000000180 -0.000000065 42 1 0.000000106 0.000001078 0.000000387 43 1 0.000000320 0.000001263 0.000000624 44 1 0.000000476 0.000000364 0.000000520 45 1 0.000000359 -0.000000009 0.000000294 46 1 -0.000000506 0.000000480 -0.000000292 47 1 -0.000000508 0.000000846 -0.000000188 48 1 -0.000000405 0.000000876 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000060 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.91D-12 DEPred=-2.93D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.96418467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.636985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926560 6.672184 2 9 0 -1.993569 10.817259 2.821844 3 9 0 2.363523 9.382174 -0.058474 4 8 0 1.085026 8.419778 4.465489 5 7 0 1.126408 11.195071 5.090717 6 7 0 2.138396 10.916506 5.943541 7 7 0 2.709331 12.614116 4.570786 8 7 0 -0.491442 7.381730 6.489786 9 7 0 3.767696 4.254679 11.992291 10 6 0 3.059582 11.790669 5.592806 11 6 0 1.488270 12.206425 4.283113 12 6 0 -0.102277 10.427899 5.114152 13 6 0 -0.055354 9.191503 4.177611 14 6 0 -1.350365 8.337802 4.372576 15 6 0 -1.366116 7.115852 3.443465 16 6 0 -1.476989 7.878968 5.802316 17 6 0 -2.193318 7.229863 8.033588 18 6 0 -0.873919 7.013855 7.765434 19 6 0 2.984741 4.723100 11.280306 20 6 0 0.121510 6.431386 8.682719 21 6 0 -0.114421 6.372604 10.060450 22 6 0 0.817935 5.811151 10.914695 23 6 0 2.013826 5.303044 10.398446 24 6 0 2.264771 5.363757 9.025180 25 6 0 1.323252 5.924381 8.178960 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176727 9.297958 1.963405 28 6 0 1.279843 9.738287 0.655705 29 6 0 0.315425 10.527915 0.056550 30 6 0 -0.796427 10.886778 0.807900 31 6 0 -0.896778 10.445726 2.113917 32 1 0 4.015591 11.841419 6.094839 33 1 0 0.838751 12.610029 3.519924 34 1 0 0.919196 7.979462 5.321636 35 1 0 -2.207799 8.972058 4.139024 36 1 0 -2.743538 7.004376 8.934271 37 1 0 -1.027659 6.783488 10.475227 38 1 0 0.628471 5.771614 11.980926 39 1 0 3.192454 4.969961 8.626583 40 1 0 1.512531 5.966331 7.113634 41 1 0 1.953106 8.681976 2.395781 42 1 0 0.435086 10.851240 -0.970224 43 1 0 -1.586102 11.502938 0.395125 44 1 0 -0.929088 11.081860 4.838026 45 1 0 -0.242558 10.104472 6.144844 46 1 0 -0.482480 6.499394 3.616554 47 1 0 -2.255753 6.510072 3.627324 48 1 0 -1.374972 7.425228 2.397044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914177 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649288 4.234056 4.798646 0.000000 5 N 5.479530 3.876181 5.597429 2.845149 0.000000 6 N 5.970078 5.179572 6.199116 3.086726 1.352415 7 N 7.663400 5.329612 5.656420 4.499103 2.188530 8 N 2.551466 5.245288 7.418377 2.767774 4.372230 9 N 9.342498 12.663204 13.171327 9.010967 10.137907 10 C 7.248535 5.844664 6.182420 4.066033 2.084225 11 C 6.630755 4.023468 5.252793 3.812422 1.343877 12 C 4.117081 2.997208 5.824926 2.421364 1.448713 13 C 4.044897 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698383 3.805328 5.595533 2.958522 5.056297 16 C 1.734964 4.217064 7.166451 2.939983 4.275580 17 C 1.718592 6.330212 9.533032 4.989466 5.950121 18 C 2.540229 6.337080 8.792241 4.087019 5.351447 19 C 8.188028 11.552832 12.274397 7.982235 9.146082 20 C 3.985085 7.619665 9.494326 4.760997 6.050206 21 C 4.700175 8.699630 10.843908 6.077267 7.035203 22 C 6.072747 9.922696 11.642658 6.961935 7.937283 23 C 6.758697 10.191696 11.229816 6.765846 7.979691 24 C 6.291635 9.292767 9.933287 5.614432 7.126015 25 C 4.977400 7.977484 8.994099 4.480360 6.111969 26 C 5.272508 2.370360 3.620481 2.359771 3.015001 27 C 6.427278 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670662 29 C 7.834297 3.614143 2.349607 4.947249 5.142531 30 C 6.921651 2.343918 3.605512 4.796239 4.704769 31 C 5.608287 1.357258 4.059555 3.682649 3.676430 32 H 8.034989 6.918916 6.829383 4.790681 3.126245 33 H 6.814283 3.423941 5.054593 4.302668 2.133599 34 H 4.124325 4.773495 5.744499 0.976916 3.230542 35 H 2.846439 2.277197 6.219660 3.354741 4.118791 36 H 2.454006 7.243086 10.611572 6.052378 6.878321 37 H 4.423930 8.705088 11.367152 6.577069 7.286633 38 H 6.769688 10.780650 12.688329 7.981416 8.782756 39 H 7.115333 9.735539 9.776757 5.801482 7.451368 40 H 4.919009 7.365032 7.989450 3.635222 5.619698 41 H 6.570231 4.507461 2.584973 2.259646 3.776473 42 H 8.865949 4.503254 2.590041 5.990109 6.109922 43 H 7.357146 2.554438 4.505876 5.762696 5.431489 44 H 4.185157 2.295239 6.140515 3.358887 2.074061 45 H 3.535623 3.823144 6.767165 2.724134 2.043197 46 H 4.195019 4.643158 5.469551 2.620237 5.177940 47 H 3.434872 4.389692 6.570524 3.938311 5.960682 48 H 4.593023 3.474046 4.882167 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439490 6.426926 0.000000 9 N 9.144503 11.228493 7.628648 0.000000 10 C 1.317482 1.358406 5.731761 9.911911 0.000000 11 C 2.200812 1.319075 5.662716 11.307408 2.087384 12 C 2.438696 3.602768 3.364961 10.019688 3.476148 13 C 3.302526 4.417279 2.968435 10.002858 4.296658 14 C 4.614011 5.899770 2.476772 10.046218 5.732267 15 C 5.742556 6.936212 3.180538 10.374236 6.786780 16 C 4.724150 6.439222 1.300447 8.885830 5.993812 17 C 6.059982 8.063321 2.302774 7.749628 7.372335 18 C 5.255856 7.376204 1.381629 6.857402 6.558254 19 C 8.219224 10.361546 6.488547 1.157307 9.072143 20 C 5.629141 7.863266 2.467351 5.383864 6.848484 21 C 6.532317 8.778750 3.729627 4.825811 7.706462 22 C 7.247113 9.492254 4.874526 3.504984 8.312768 23 C 7.167471 9.375346 5.086740 2.591423 8.141072 24 C 6.351810 8.520972 4.254074 3.506079 7.329264 25 C 5.530178 7.726105 2.875811 4.827495 6.642016 26 C 4.028877 4.377162 4.428326 11.341598 4.662737 27 C 4.402951 4.488231 5.190649 11.520691 4.788664 28 C 5.485117 5.063763 6.536613 12.836570 5.635132 29 C 6.175021 5.519181 7.206667 13.918821 6.306749 30 C 5.915139 5.425251 6.682978 13.780658 6.211373 31 C 4.909168 4.872591 5.357294 12.556618 5.437309 32 H 2.098146 2.150840 6.352807 9.612493 1.081002 33 H 3.229708 2.145554 6.158295 12.254452 3.146472 34 H 3.240284 5.024777 1.926593 8.153870 4.379507 35 H 5.091814 6.134263 3.316791 10.937733 6.148443 36 H 6.934155 8.957844 3.345121 7.701200 8.231050 37 H 6.902313 9.100755 4.065607 5.629546 8.100335 38 H 8.074640 10.298543 5.830891 3.486539 9.107546 39 H 6.608415 8.666949 4.894244 3.488627 7.466158 40 H 5.124945 7.217441 2.531492 5.640640 6.215240 41 H 4.196910 4.556780 4.942402 10.723185 4.594478 42 H 7.120791 6.243614 8.279354 14.921384 7.130489 43 H 6.708256 6.092751 7.438248 14.686548 6.977181 44 H 3.264806 3.956933 4.075636 10.947771 4.120873 45 H 2.523660 4.182059 2.755767 9.192109 3.748617 46 H 5.638682 6.963336 3.005672 9.656900 6.667036 47 H 6.640034 7.924742 3.473653 10.551844 7.746006 48 H 6.091832 6.952068 4.187249 11.338791 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388755 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896309 3.918946 2.562303 1.535141 0.000000 16 C 5.461468 2.976652 2.526552 1.506891 2.481697 17 C 7.237840 4.808638 4.825710 3.916773 4.665458 18 C 6.683508 4.390948 4.276058 3.673054 4.351101 19 C 10.353757 8.949630 8.925081 8.920535 9.277462 20 C 7.387533 5.362543 5.286353 4.937426 5.489200 21 C 8.365387 6.396204 6.523609 6.143408 6.775223 22 C 9.237248 7.470439 7.587998 7.340627 7.892503 23 C 9.237433 7.659360 7.622362 7.539141 7.942421 24 C 8.361355 6.822360 6.597995 6.600066 6.885399 25 C 7.393845 5.630885 5.346535 5.240361 5.574695 26 C 3.312236 2.515428 1.525467 2.537261 2.998426 27 C 3.733267 3.583270 2.536151 3.621076 3.663088 28 C 4.392407 4.718429 3.805988 4.763872 4.652942 29 C 4.696467 5.075807 4.348174 5.118548 5.093225 30 C 4.363303 4.385911 3.844229 4.417130 4.635798 31 C 3.673408 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222108 6.635888 7.636985 33 H 1.080384 2.861605 3.594203 4.875568 5.920580 34 H 4.389715 2.661072 1.930695 2.485966 3.081558 35 H 4.913535 2.739264 2.163947 1.091797 2.153539 36 H 8.161053 5.769755 5.885208 4.952577 5.662038 37 H 8.606998 6.548221 6.812040 6.305742 7.047745 38 H 10.069874 8.328720 8.547221 8.269710 8.869814 39 H 8.610249 7.278840 6.939958 7.076449 7.228425 40 H 6.852096 5.148896 4.634677 4.618814 4.803972 41 H 4.024902 3.829149 2.732845 3.865112 3.816755 42 H 5.526597 6.122712 5.430972 6.168526 6.056245 43 H 5.006307 5.062278 4.689683 5.088593 5.346709 44 H 2.723269 1.089737 2.184722 2.814955 4.226703 45 H 3.298486 1.089316 2.176824 2.736657 4.182306 46 H 6.074403 4.221434 2.782925 2.168994 1.091234 47 H 6.848080 4.711420 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869709 6.254548 5.763084 10.292233 6.769295 27 C 4.877805 7.244400 6.563979 10.535790 7.381050 28 C 6.127381 8.531600 7.912614 11.871854 8.758440 29 C 6.575979 8.989109 8.555119 12.914868 9.551437 30 C 5.869777 8.217962 7.963216 12.726328 9.094278 31 C 4.530915 6.860416 6.611952 11.482044 7.765372 32 H 6.779014 7.973440 7.071320 8.866915 7.150486 33 H 5.740636 7.649365 7.230128 11.270867 8.083595 34 H 2.445988 4.195751 3.181165 7.097613 3.785462 35 H 2.120252 4.266507 4.331818 9.798674 5.703145 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742191 2.723910 4.581780 2.158159 38 H 6.859236 5.066602 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673262 3.401413 40 H 3.783512 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781194 6.924268 42 H 7.639223 10.054427 9.630719 13.933066 10.621335 43 H 6.510207 8.773483 8.659130 13.614183 9.865131 44 H 3.389480 5.162149 5.012128 9.861788 6.124731 45 H 2.567882 3.954264 3.546385 8.108489 4.479388 46 H 2.769445 4.792780 4.198941 8.597089 5.102496 47 H 2.685319 4.465104 4.391721 9.445855 5.587002 48 H 3.436883 5.698990 5.407393 10.257726 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029010 7.928260 6.721062 27 C 8.705566 9.613123 9.370698 8.156619 7.073586 28 C 10.085683 10.994663 10.729916 9.494982 8.434876 29 C 10.841097 11.849038 11.710621 10.531134 9.390516 30 C 10.317585 11.424336 11.447889 10.363318 9.135149 31 C 8.963805 10.093227 10.176061 9.142612 7.883898 32 H 7.917766 8.355845 8.079507 7.322047 6.826683 33 H 9.088041 10.045288 10.103806 9.211397 8.163287 34 H 5.109473 5.999511 5.842553 4.729558 3.542728 35 H 6.797255 8.065737 8.394292 7.543091 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267709 9.061024 8.686974 7.420016 6.437873 42 H 11.917881 12.915122 12.748394 11.548520 10.429303 43 H 11.041045 12.199885 12.307096 11.269277 10.008633 44 H 7.079159 8.231547 8.542466 7.773654 6.544805 45 H 5.410659 6.504516 6.799861 6.087480 4.905360 46 H 6.455644 7.444973 7.325084 6.171733 4.940330 47 H 6.781541 7.939888 8.095326 7.133443 5.819768 48 H 7.837397 8.942285 8.944834 7.837702 6.554656 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632437 5.621129 6.441402 7.202601 7.212391 33 H 3.159443 3.675159 4.079855 4.074805 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308966 8.319974 9.601902 10.029283 9.214238 37 H 8.332945 9.145107 10.510871 11.152284 10.504650 38 H 10.048686 10.634209 12.017462 12.841773 12.370600 39 H 8.152580 8.197112 9.483138 10.611956 10.585447 40 H 5.907096 6.143074 7.482422 8.487847 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984997 4.916947 4.971738 4.037025 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319671 3.649360 4.728936 5.435004 5.218835 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672289 3.194735 3.928173 4.238162 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475111 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010012 4.969385 0.000000 35 H 2.826930 7.126642 4.785351 3.487394 0.000000 36 H 7.859431 8.783233 8.577371 5.236176 5.210872 37 H 9.129109 8.378833 9.263277 5.637384 6.806617 38 H 11.024136 9.108300 10.881024 7.021770 8.932116 39 H 9.440373 7.369140 9.486228 5.014725 8.081936 40 H 7.132106 6.466832 7.583367 2.759710 5.632367 41 H 3.363346 5.283839 4.234983 3.181686 4.520638 42 H 3.383818 7.982204 4.839185 6.933179 6.051494 43 H 2.132396 7.998767 4.107302 6.554534 4.561650 44 H 2.797585 5.158135 2.682898 3.643475 2.564171 45 H 4.097905 4.599056 3.786455 2.557931 3.027846 46 H 4.243006 7.410248 6.252588 2.657556 3.060027 47 H 4.430190 8.593116 6.840830 3.887171 2.515056 48 H 3.071196 7.888891 5.748356 3.758141 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818541 10.104448 7.357849 5.461408 42 H 11.090583 12.234565 13.913026 11.588409 9.506418 43 H 9.720789 11.144215 13.114237 11.544319 9.240883 44 H 6.057832 7.089694 9.035802 8.288280 6.108072 45 H 4.862757 5.513397 7.320670 6.657443 4.598164 46 H 5.800474 6.886170 8.469156 6.398805 4.061256 47 H 5.352192 6.962525 8.868299 7.552979 5.162361 48 H 6.692192 8.111073 9.929704 8.105361 5.719465 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510914 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490850 6.388977 6.052359 4.763449 4.409808 47 H 4.893706 6.871957 5.985337 4.911932 4.828102 48 H 3.557460 5.133455 4.547525 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714893389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000021 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000531 0.000000114 2 9 0.000000343 0.000000890 0.000000505 3 9 -0.000000125 0.000000520 0.000000006 4 8 -0.000000062 -0.000000058 -0.000000039 5 7 0.000000562 0.000000188 0.000000301 6 7 0.000000577 -0.000000397 0.000000458 7 7 0.000000543 -0.000000173 0.000000598 8 7 -0.000000139 -0.000000046 -0.000000118 9 7 -0.000000525 -0.000001806 -0.000000967 10 6 0.000000690 -0.000000864 0.000000381 11 6 0.000000794 -0.000000176 0.000000441 12 6 0.000000331 -0.000000025 0.000000367 13 6 0.000000091 0.000000449 0.000000143 14 6 -0.000000142 0.000000419 0.000000114 15 6 -0.000000331 0.000000744 -0.000000112 16 6 -0.000000152 0.000000349 -0.000000025 17 6 -0.000000211 0.000000110 -0.000000090 18 6 -0.000000147 -0.000000126 -0.000000304 19 6 -0.000000410 -0.000001516 -0.000000774 20 6 -0.000000236 -0.000000517 -0.000000260 21 6 -0.000000173 -0.000000635 -0.000000370 22 6 -0.000000097 -0.000001100 -0.000000520 23 6 -0.000000455 -0.000001150 -0.000000641 24 6 -0.000000445 -0.000000998 -0.000000602 25 6 -0.000000319 -0.000000740 -0.000000514 26 6 -0.000000009 0.000000524 0.000000270 27 6 0.000000042 0.000000417 0.000000007 28 6 -0.000000060 0.000000626 0.000000236 29 6 0.000000057 0.000000945 0.000000308 30 6 0.000000266 0.000001007 0.000000425 31 6 0.000000139 0.000000863 0.000000470 32 1 0.000000720 -0.000000813 0.000000366 33 1 0.000000733 0.000000212 0.000000680 34 1 -0.000000132 -0.000000081 -0.000000153 35 1 -0.000000028 0.000000736 0.000000201 36 1 -0.000000079 0.000000020 -0.000000077 37 1 -0.000000071 -0.000000556 -0.000000218 38 1 -0.000000176 -0.000001163 -0.000000484 39 1 -0.000000548 -0.000001137 -0.000000766 40 1 -0.000000440 -0.000000513 -0.000000519 41 1 -0.000000132 0.000000196 -0.000000067 42 1 0.000000089 0.000001068 0.000000410 43 1 0.000000311 0.000001240 0.000000622 44 1 0.000000480 0.000000381 0.000000470 45 1 0.000000353 0.000000017 0.000000335 46 1 -0.000000533 0.000000464 -0.000000308 47 1 -0.000000537 0.000000821 -0.000000201 48 1 -0.000000394 0.000000856 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.27D-11 DEPred=-2.64D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.32281684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 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2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 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D84 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 0.00000 0.00000 0.00656 D86 3.13910 -0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D90 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D95 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.217784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926593 6.672196 2 9 0 -1.993575 10.817246 2.821833 3 9 0 2.363534 9.382179 -0.058466 4 8 0 1.085030 8.419792 4.465497 5 7 0 1.126393 11.195086 5.090716 6 7 0 2.138375 10.916533 5.943552 7 7 0 2.709315 12.614133 4.570786 8 7 0 -0.491440 7.381728 6.489786 9 7 0 3.767688 4.254635 11.992275 10 6 0 3.059561 11.790697 5.592817 11 6 0 1.488259 12.206433 4.283105 12 6 0 -0.102288 10.427908 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337800 4.372577 15 6 0 -1.366098 7.115844 3.443473 16 6 0 -1.476985 7.878974 5.802319 17 6 0 -2.193309 7.229892 8.033599 18 6 0 -0.873914 7.013865 7.765438 19 6 0 2.984734 4.723066 11.280294 20 6 0 0.121513 6.431385 8.682720 21 6 0 -0.114406 6.372623 10.060453 22 6 0 0.817948 5.811159 10.914695 23 6 0 2.013823 5.303022 10.398438 24 6 0 2.264754 5.363714 9.025168 25 6 0 1.323238 5.924349 8.178953 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176734 9.297963 1.963410 28 6 0 1.279851 9.738287 0.655709 29 6 0 0.315429 10.527906 0.056547 30 6 0 -0.796427 10.886765 0.807893 31 6 0 -0.896779 10.445718 2.113911 32 1 0 4.015565 11.841457 6.094858 33 1 0 0.838744 12.610026 3.519906 34 1 0 0.919197 7.979471 5.321641 35 1 0 -2.207797 8.972048 4.139017 36 1 0 -2.743525 7.004416 8.934287 37 1 0 -1.027630 6.783532 10.475236 38 1 0 0.628495 5.771638 11.980928 39 1 0 3.192424 4.969894 8.626566 40 1 0 1.512506 5.966284 7.113624 41 1 0 1.953115 8.681988 2.395790 42 1 0 0.435090 10.851228 -0.970228 43 1 0 -1.586105 11.502918 0.395112 44 1 0 -0.929100 11.081863 4.838015 45 1 0 -0.242571 10.104485 6.144841 46 1 0 -0.482460 6.499391 3.616572 47 1 0 -2.255732 6.510061 3.627330 48 1 0 -1.374948 7.425214 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479505 3.876183 5.597431 2.845148 0.000000 6 N 5.970049 5.179575 6.199126 3.086730 1.352415 7 N 7.663374 5.329617 5.656419 4.499099 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372240 9 N 9.342498 12.663215 13.171321 9.010969 10.137939 10 C 7.248507 5.844667 6.182428 4.066033 2.084225 11 C 6.630731 4.023472 5.252786 3.812416 1.343877 12 C 4.117058 2.997208 5.824927 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438540 3.848911 15 C 3.698399 3.805330 5.595534 2.958520 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275577 17 C 1.718592 6.330206 9.533031 4.989461 5.950105 18 C 2.540229 6.337080 8.792239 4.087017 5.351446 19 C 8.188028 11.552841 12.274392 7.982237 9.146111 20 C 3.985085 7.619669 9.494323 4.760997 6.050216 21 C 4.700176 8.699630 10.843899 6.077259 7.035198 22 C 6.072748 9.922699 11.642649 6.961928 7.937287 23 C 6.758696 10.191704 11.229811 6.765848 7.979715 24 C 6.291634 9.292779 9.933289 5.614442 7.126056 25 C 4.977398 7.977495 8.994103 4.480372 6.112006 26 C 5.272502 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670664 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921645 2.343918 3.605512 4.796239 4.704772 31 C 5.608279 1.357258 4.059555 3.682649 3.676432 32 H 8.034960 6.918920 6.829396 4.790683 3.126245 33 H 6.814263 3.423945 5.054576 4.302658 2.133598 34 H 4.124319 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277196 6.219658 3.354741 4.118793 36 H 2.454006 7.243078 10.611570 6.052372 6.878300 37 H 4.423932 8.705083 11.367139 6.577054 7.286609 38 H 6.769690 10.780650 12.688317 7.981406 8.782751 39 H 7.115332 9.735555 9.776764 5.801500 7.451425 40 H 4.919006 7.365046 7.989460 3.635246 5.619752 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865945 4.503254 2.590041 5.990109 6.109925 43 H 7.357139 2.554438 4.505876 5.762696 5.431492 44 H 4.185134 2.295238 6.140513 3.358886 2.074062 45 H 3.535594 3.823143 6.767166 2.724135 2.043197 46 H 4.195033 4.643161 5.469557 2.620236 5.177940 47 H 3.434898 4.389692 6.570523 3.938311 5.960682 48 H 4.593038 3.474050 4.882164 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426933 0.000000 9 N 9.144539 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911949 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087384 12 C 2.438696 3.602768 3.364972 10.019712 3.476148 13 C 3.302529 4.417277 2.968438 10.002865 4.296658 14 C 4.614012 5.899769 2.476770 10.046215 5.732267 15 C 5.742557 6.936210 3.180526 10.374212 6.786780 16 C 4.724145 6.439217 1.300447 8.885830 5.993806 17 C 6.059960 8.063303 2.302774 7.749628 7.372313 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219256 10.361578 6.488546 1.157307 9.072177 20 C 5.629150 7.863275 2.467350 5.383864 6.848492 21 C 6.532306 8.778741 3.729626 4.825811 7.706449 22 C 7.247112 9.492255 4.874525 3.504984 8.312766 23 C 7.167499 9.375371 5.086739 2.591423 8.141099 24 C 6.351861 8.521017 4.254074 3.506079 7.329315 25 C 5.530224 7.726144 2.875812 4.827494 6.642060 26 C 4.028883 4.377162 4.428328 11.341602 4.662741 27 C 4.402959 4.488229 5.190650 11.520691 4.788669 28 C 5.485127 5.063763 6.536613 12.836569 5.635139 29 C 6.175030 5.519184 7.206667 13.918822 6.306757 30 C 5.915145 5.425256 6.682979 13.780663 6.211380 31 C 4.909173 4.872594 5.357296 12.556625 5.437314 32 H 2.098146 2.150840 6.352815 9.612536 1.081002 33 H 3.229708 2.145554 6.158302 12.254481 3.146472 34 H 3.240294 5.024779 1.926592 8.153873 4.379513 35 H 5.091816 6.134265 3.316793 10.937735 6.148445 36 H 6.934127 8.957820 3.345121 7.701200 8.231021 37 H 6.902279 9.100725 4.065605 5.629547 8.100299 38 H 8.074627 10.298532 5.830890 3.486540 9.107531 39 H 6.608487 8.667015 4.894244 3.488626 7.466233 40 H 5.125012 7.217498 2.531493 5.640640 6.215305 41 H 4.196918 4.556776 4.942401 10.723182 4.594482 42 H 7.120800 6.243618 8.279354 14.921384 7.130498 43 H 6.708262 6.092757 7.438249 14.686554 6.977189 44 H 3.264805 3.956934 4.075647 10.947799 4.120872 45 H 2.523657 4.182059 2.755782 9.192138 3.748615 46 H 5.638684 6.963334 3.005655 9.656868 6.667036 47 H 6.640035 7.924740 3.473642 10.551817 7.746005 48 H 6.091833 6.952066 4.187239 11.338766 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976648 2.526550 1.506890 2.481697 17 C 7.237825 4.808624 4.825705 3.916773 4.665463 18 C 6.683507 4.390949 4.276058 3.673052 4.351095 19 C 10.353785 8.949652 8.925088 8.920532 9.277440 20 C 7.387542 5.362554 5.286355 4.937424 5.489187 21 C 8.365382 6.396203 6.523604 6.143406 6.775215 22 C 9.237252 7.470444 7.587996 7.340625 7.892491 23 C 9.237456 7.659380 7.622367 7.539138 7.942400 24 C 8.361394 6.822391 6.598007 6.600063 6.885373 25 C 7.393879 5.630914 5.346547 5.240359 5.574671 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583270 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763872 4.652943 29 C 4.696464 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635801 31 C 3.673408 3.103701 2.557324 3.122599 3.616083 32 H 3.130963 4.462805 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389715 2.661077 1.930696 2.485963 3.081548 35 H 4.913537 2.739266 2.163948 1.091797 2.153539 36 H 8.161033 5.769739 5.885201 4.952577 5.662046 37 H 8.606976 6.548205 6.812029 6.305739 7.047743 38 H 10.069869 8.328719 8.547216 8.269707 8.869804 39 H 8.610304 7.278882 6.939977 7.076447 7.228394 40 H 6.852145 5.148937 4.634697 4.618812 4.803942 41 H 4.024892 3.829150 2.732846 3.865113 3.816755 42 H 5.526595 6.122712 5.430972 6.168526 6.056246 43 H 5.006310 5.062278 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869707 6.254543 5.763083 10.292237 6.769296 27 C 4.877804 7.244398 6.563977 10.535790 7.381049 28 C 6.127380 8.531597 7.912612 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611951 11.482050 7.765374 32 H 6.779009 7.973416 7.071315 8.866953 7.150493 33 H 5.740633 7.649354 7.230129 11.270893 8.083605 34 H 2.445984 4.195745 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742195 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673261 3.401413 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293477 9.781191 6.924266 42 H 7.639222 10.054424 9.630717 13.933066 10.621334 43 H 6.510205 8.773479 8.659129 13.614189 9.865132 44 H 3.389478 5.162138 5.012132 9.861813 6.124744 45 H 2.567878 3.954247 3.546388 8.108517 4.479403 46 H 2.769444 4.792783 4.198930 8.597058 5.102476 47 H 2.685321 4.465116 4.391717 9.445830 5.586989 48 H 3.436884 5.698995 5.407387 10.257702 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073293 9.029013 7.928269 6.721071 27 C 8.705559 9.613117 9.370697 8.156625 7.073592 28 C 10.085676 10.994657 10.729914 9.494987 8.434881 29 C 10.841092 11.849033 11.710622 10.531140 9.390522 30 C 10.317582 11.424334 11.447892 10.363326 9.135156 31 C 8.963802 10.093226 10.176066 9.142622 7.883907 32 H 7.917749 8.355841 8.079537 7.322105 6.826731 33 H 9.088039 10.045293 10.103827 9.211431 8.163316 34 H 5.109465 5.999506 5.842555 4.729568 3.542740 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929110 4.246171 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061015 8.686971 7.420021 6.437879 42 H 11.917876 12.915117 12.748394 11.548524 10.429307 43 H 11.041043 12.199885 12.307100 11.269286 10.008641 44 H 7.079162 8.231557 8.542488 7.773686 6.544834 45 H 5.410660 6.504525 6.799886 6.087518 4.905396 46 H 6.455629 7.444953 7.325055 6.171699 4.940298 47 H 6.781537 7.939878 8.095304 7.133412 5.819739 48 H 7.837388 8.942272 8.944813 7.837676 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621137 6.441413 7.202612 7.212400 33 H 3.159433 3.675144 4.079840 4.074794 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308961 8.319971 9.601899 10.029279 9.214234 37 H 8.332935 9.145095 10.510859 11.152274 10.504642 38 H 10.048680 10.634199 12.017452 12.841766 12.370596 39 H 8.152594 8.197124 9.483147 10.611966 10.585459 40 H 5.907112 6.143088 7.482433 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916945 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319676 3.649366 4.728942 5.435010 5.218840 47 H 4.008403 4.724706 5.634920 5.958560 5.406878 48 H 2.672289 3.194732 3.928172 4.238163 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826929 7.126645 4.785353 3.487392 0.000000 36 H 7.859425 8.783201 8.577356 5.236170 5.210872 37 H 9.129101 8.378791 9.263261 5.637370 6.806619 38 H 11.024133 9.108281 10.881022 7.021761 8.932118 39 H 9.440388 7.369226 9.486275 5.014742 8.081938 40 H 7.132119 6.466904 7.583408 2.759735 5.632367 41 H 3.363347 5.283847 4.234967 3.181685 4.520638 42 H 3.383818 7.982217 4.839175 6.933178 6.051492 43 H 2.132395 7.998776 4.107301 6.554534 4.561648 44 H 2.797583 5.158134 2.682903 3.643479 2.564174 45 H 4.097905 4.599054 3.786458 2.557939 3.027847 46 H 4.243011 7.410250 6.252582 2.657544 3.060027 47 H 4.430191 8.593117 6.840826 3.887163 2.515055 48 H 3.071199 7.888892 5.748350 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818527 10.104435 7.357860 5.461423 42 H 11.090580 12.234555 13.913018 11.588418 9.506428 43 H 9.720784 11.144209 13.114235 11.544331 9.240893 44 H 6.057818 7.089684 9.035807 8.288320 6.108109 45 H 4.862737 5.513381 7.320672 6.657491 4.598211 46 H 5.800479 6.886162 8.469138 6.398765 4.061216 47 H 5.352207 6.962531 8.868294 7.552939 5.162322 48 H 6.692200 8.111071 9.929693 8.105329 5.719435 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490855 6.388983 6.052364 4.763451 4.409807 47 H 4.893706 6.871957 5.985336 4.911933 4.828102 48 H 3.557456 5.133456 4.547528 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714073803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000016 0.000011 -0.000011 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 0.000000415 0.000000087 2 9 0.000000317 0.000000940 0.000000533 3 9 -0.000000182 0.000000537 0.000000056 4 8 -0.000000050 0.000000077 -0.000000085 5 7 0.000000538 -0.000000391 0.000000542 6 7 0.000000339 -0.000000404 0.000000057 7 7 0.000001040 -0.000000417 0.000000552 8 7 -0.000000221 0.000000053 -0.000000069 9 7 -0.000000377 -0.000001846 -0.000000818 10 6 0.000000681 -0.000000390 0.000000405 11 6 0.000000536 -0.000000007 0.000000776 12 6 0.000000519 0.000000336 0.000000340 13 6 -0.000000007 0.000000175 0.000000140 14 6 -0.000000083 0.000000630 -0.000000004 15 6 -0.000000459 0.000000655 -0.000000141 16 6 0.000000030 0.000000205 0.000000096 17 6 -0.000000078 0.000000028 -0.000000053 18 6 -0.000000115 -0.000000118 -0.000000329 19 6 -0.000000729 -0.000001382 -0.000001067 20 6 -0.000000261 -0.000000507 -0.000000338 21 6 -0.000000193 -0.000000739 -0.000000321 22 6 -0.000000220 -0.000001042 -0.000000519 23 6 -0.000000170 -0.000001270 -0.000000585 24 6 -0.000000431 -0.000000989 -0.000000527 25 6 -0.000000371 -0.000000615 -0.000000499 26 6 0.000000107 0.000000533 0.000000158 27 6 -0.000000060 0.000000405 0.000000105 28 6 0.000000013 0.000000610 0.000000084 29 6 0.000000101 0.000000921 0.000000374 30 6 0.000000194 0.000001025 0.000000502 31 6 0.000000163 0.000000837 0.000000329 32 1 0.000000718 -0.000000884 0.000000328 33 1 0.000000672 0.000000276 0.000000621 34 1 -0.000000117 -0.000000131 -0.000000064 35 1 0.000000032 0.000000752 0.000000232 36 1 -0.000000126 0.000000031 -0.000000082 37 1 -0.000000069 -0.000000621 -0.000000224 38 1 -0.000000211 -0.000001195 -0.000000492 39 1 -0.000000542 -0.000001060 -0.000000776 40 1 -0.000000409 -0.000000496 -0.000000491 41 1 -0.000000162 0.000000184 -0.000000064 42 1 0.000000110 0.000001080 0.000000378 43 1 0.000000321 0.000001266 0.000000624 44 1 0.000000445 0.000000349 0.000000514 45 1 0.000000353 -0.000000021 0.000000284 46 1 -0.000000500 0.000000483 -0.000000288 47 1 -0.000000505 0.000000846 -0.000000189 48 1 -0.000000403 0.000000880 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000078 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.55D-11 DEPred=-1.22D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.44136371D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00002 -0.00002 1.26335 D6 -0.84483 -0.00000 0.00000 -0.00002 -0.00002 -0.84485 D7 -2.94322 0.00000 0.00000 -0.00002 -0.00002 -2.94324 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.241642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977384 7.926543 6.672177 2 9 0 -1.993564 10.817270 2.821853 3 9 0 2.363510 9.382164 -0.058482 4 8 0 1.085023 8.419769 4.465484 5 7 0 1.126420 11.195061 5.090716 6 7 0 2.138412 10.916487 5.943532 7 7 0 2.709346 12.614104 4.570786 8 7 0 -0.491444 7.381734 6.489787 9 7 0 3.767702 4.254709 11.992302 10 6 0 3.059599 11.790649 5.592798 11 6 0 1.488281 12.206420 4.283118 12 6 0 -0.102269 10.427895 5.114154 13 6 0 -0.055353 9.191500 4.177610 14 6 0 -1.350368 8.337805 4.372577 15 6 0 -1.366128 7.115858 3.443462 16 6 0 -1.476992 7.878967 5.802316 17 6 0 -2.193325 7.229845 8.033581 18 6 0 -0.873923 7.013850 7.765432 19 6 0 2.984745 4.723124 11.280314 20 6 0 0.121508 6.431387 8.682719 21 6 0 -0.114438 6.372578 10.060446 22 6 0 0.817919 5.811132 10.914694 23 6 0 2.013829 5.303060 10.398451 24 6 0 2.264788 5.363799 9.025189 25 6 0 1.323266 5.924415 8.178967 26 6 0 0.067492 9.650291 2.727966 27 6 0 1.176721 9.297952 1.963401 28 6 0 1.279835 9.738282 0.655701 29 6 0 0.315420 10.527917 0.056550 30 6 0 -0.796427 10.886786 0.807905 31 6 0 -0.896777 10.445733 2.113921 32 1 0 4.015612 11.841392 6.094825 33 1 0 0.838758 12.610032 3.519935 34 1 0 0.919195 7.979457 5.321633 35 1 0 -2.207800 8.972066 4.139029 36 1 0 -2.743546 7.004351 8.934261 37 1 0 -1.027690 6.783435 10.475220 38 1 0 0.628443 5.771574 11.980922 39 1 0 3.192484 4.970030 8.626598 40 1 0 1.512558 5.966385 7.113644 41 1 0 1.953097 8.681965 2.395773 42 1 0 0.435079 10.851243 -0.970223 43 1 0 -1.586100 11.502952 0.395133 44 1 0 -0.929077 11.081860 4.838031 45 1 0 -0.242548 10.104467 6.144845 46 1 0 -0.482496 6.499395 3.616547 47 1 0 -2.255768 6.510083 3.627322 48 1 0 -1.374986 7.425237 2.397042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914185 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649292 4.234056 4.798646 0.000000 5 N 5.479547 3.876179 5.597431 2.845150 0.000000 6 N 5.970097 5.179570 6.199112 3.086722 1.352415 7 N 7.663418 5.329610 5.656427 4.499107 2.188531 8 N 2.551466 5.245285 7.418377 2.767773 4.372224 9 N 9.342498 12.663196 13.171331 9.010965 10.137886 10 C 7.248555 5.844661 6.182420 4.066033 2.084225 11 C 6.630771 4.023466 5.252803 3.812427 1.343877 12 C 4.117098 2.997208 5.824927 2.421364 1.448712 13 C 4.044904 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994360 5.875190 2.438540 3.848911 15 C 3.698372 3.805328 5.595530 2.958522 5.056297 16 C 1.734964 4.217065 7.166450 2.939984 4.275583 17 C 1.718592 6.330216 9.533033 4.989469 5.950134 18 C 2.540229 6.337080 8.792242 4.087020 5.351449 19 C 8.188028 11.552824 12.274400 7.982233 9.146063 20 C 3.985085 7.619663 9.494328 4.760998 6.050200 21 C 4.700173 8.699634 10.843918 6.077278 7.035218 22 C 6.072746 9.922698 11.642668 6.961943 7.937290 23 C 6.758697 10.191691 11.229819 6.765845 7.979676 24 C 6.291636 9.292755 9.933282 5.614420 7.125979 25 C 4.977402 7.977473 8.994093 4.480347 6.111935 26 C 5.272512 2.370360 3.620481 2.359771 3.015001 27 C 6.427280 3.618835 2.345969 2.653306 3.658094 28 C 7.589750 4.070819 1.345819 4.036195 4.670664 29 C 7.834298 3.614143 2.349607 4.947249 5.142532 30 C 6.921654 2.343918 3.605512 4.796239 4.704769 31 C 5.608293 1.357258 4.059555 3.682649 3.676429 32 H 8.035009 6.918913 6.829380 4.790679 3.126245 33 H 6.814297 3.423939 5.054609 4.302675 2.133599 34 H 4.124330 4.773494 5.744500 0.976916 3.230538 35 H 2.846440 2.277198 6.219659 3.354741 4.118791 36 H 2.454005 7.243091 10.611572 6.052381 6.878338 37 H 4.423927 8.705100 11.367168 6.577087 7.286667 38 H 6.769686 10.780655 12.688344 7.981429 8.782775 39 H 7.115336 9.735521 9.776745 5.801462 7.451315 40 H 4.919013 7.365015 7.989435 3.635194 5.619644 41 H 6.570232 4.507461 2.584973 2.259646 3.776475 42 H 8.865950 4.503254 2.590041 5.990109 6.109922 43 H 7.357150 2.554438 4.505876 5.762696 5.431488 44 H 4.185175 2.295237 6.140516 3.358887 2.074061 45 H 3.535642 3.823143 6.767166 2.724134 2.043197 46 H 4.195008 4.643158 5.469548 2.620238 5.177941 47 H 3.434855 4.389692 6.570520 3.938312 5.960683 48 H 4.593013 3.474046 4.882163 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439483 6.426921 0.000000 9 N 9.144478 11.228468 7.628648 0.000000 10 C 1.317482 1.358406 5.731756 9.911884 0.000000 11 C 2.200812 1.319075 5.662711 11.307386 2.087384 12 C 2.438696 3.602768 3.364955 10.019672 3.476148 13 C 3.302524 4.417281 2.968432 10.002853 4.296657 14 C 4.614010 5.899771 2.476773 10.046220 5.732267 15 C 5.742554 6.936214 3.180545 10.374250 6.786780 16 C 4.724152 6.439225 1.300447 8.885831 5.993815 17 C 6.059998 8.063335 2.302774 7.749629 7.372351 18 C 5.255859 7.376207 1.381629 6.857402 6.558257 19 C 8.219201 10.361524 6.488547 1.157307 9.072119 20 C 5.629136 7.863262 2.467351 5.383864 6.848480 21 C 6.532337 8.778769 3.729629 4.825811 7.706483 22 C 7.247123 9.492265 4.874528 3.504984 8.312781 23 C 7.167453 9.375329 5.086741 2.591423 8.141053 24 C 6.351765 8.520931 4.254073 3.506079 7.329218 25 C 5.530137 7.726068 2.875810 4.827494 6.641974 26 C 4.028874 4.377164 4.428325 11.341595 4.662735 27 C 4.402947 4.488236 5.190649 11.520692 4.788663 28 C 5.485114 5.063768 6.536613 12.836571 5.635131 29 C 6.175017 5.519183 7.206666 13.918820 6.306747 30 C 5.915135 5.425251 6.682977 13.780655 6.211370 31 C 4.909165 4.872591 5.357293 12.556613 5.437306 32 H 2.098146 2.150840 6.352802 9.612463 1.081002 33 H 3.229708 2.145554 6.158292 12.254433 3.146472 34 H 3.240276 5.024775 1.926592 8.153868 4.379503 35 H 5.091813 6.134263 3.316791 10.937732 6.148443 36 H 6.934175 8.957861 3.345121 7.701201 8.231070 37 H 6.902356 9.100795 4.065611 5.629546 8.100380 38 H 8.074665 10.298567 5.830894 3.486539 9.107574 39 H 6.608347 8.666885 4.894242 3.488627 7.466086 40 H 5.124877 7.217382 2.531488 5.640639 6.215172 41 H 4.196906 4.556787 4.942402 10.723187 4.594478 42 H 7.120787 6.243617 8.279354 14.921384 7.130487 43 H 6.708253 6.092749 7.438247 14.686543 6.977178 44 H 3.264808 3.956932 4.075630 10.947754 4.120873 45 H 2.523663 4.182059 2.755759 9.192090 3.748619 46 H 5.638680 6.963340 3.005680 9.656918 6.667037 47 H 6.640033 7.924743 3.473662 10.551862 7.746006 48 H 6.091829 6.952070 4.187255 11.338805 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551769 0.000000 14 C 4.799178 2.544831 1.563288 0.000000 15 C 5.896312 3.918947 2.562303 1.535141 0.000000 16 C 5.461471 2.976654 2.526553 1.506891 2.481696 17 C 7.237852 4.808648 4.825715 3.916772 4.665452 18 C 6.683510 4.390949 4.276059 3.673054 4.351103 19 C 10.353738 8.949615 8.925077 8.920536 9.277475 20 C 7.387528 5.362538 5.286352 4.937427 5.489206 21 C 8.365402 6.396214 6.523617 6.143411 6.775225 22 C 9.237256 7.470443 7.588003 7.340630 7.892508 23 C 9.237418 7.659348 7.622358 7.539142 7.942432 24 C 8.361320 6.822333 6.597983 6.600066 6.885415 25 C 7.393812 5.630859 5.346522 5.240361 5.574710 26 C 3.312240 2.515428 1.525467 2.537261 2.998425 27 C 3.733275 3.583270 2.536151 3.621075 3.663086 28 C 4.392414 4.718429 3.805988 4.763871 4.652939 29 C 4.696472 5.075807 4.348174 5.118547 5.093223 30 C 4.363305 4.385911 3.844229 4.417130 4.635797 31 C 3.673409 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462805 5.222106 6.635887 7.636984 33 H 1.080384 2.861605 3.594208 4.875571 5.920584 34 H 4.389714 2.661068 1.930694 2.485968 3.081564 35 H 4.913535 2.739264 2.163947 1.091797 2.153539 36 H 8.161068 5.769768 5.885213 4.952577 5.662031 37 H 8.607032 6.548246 6.812056 6.305747 7.047742 38 H 10.069894 8.328732 8.547230 8.269713 8.869816 39 H 8.610196 7.278802 6.939939 7.076448 7.228446 40 H 6.852044 5.148854 4.634653 4.618813 4.803994 41 H 4.024911 3.829150 2.732845 3.865111 3.816753 42 H 5.526602 6.122713 5.430973 6.168525 6.056242 43 H 5.006307 5.062278 4.689683 5.088593 5.346708 44 H 2.723267 1.089737 2.184722 2.814955 4.226702 45 H 3.298485 1.089316 2.176824 2.736658 4.182307 46 H 6.074407 4.221435 2.782926 2.168994 1.091234 47 H 6.848082 4.711420 3.512071 2.171572 1.091891 48 H 5.883476 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027351 2.501027 3.716681 1.399021 22 C 5.973188 4.402402 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434115 2.792442 24 C 5.542012 4.933577 3.763132 2.452426 2.418817 25 C 4.160552 3.753891 2.487071 3.717790 1.398217 26 C 3.869709 6.254551 5.763085 10.292230 6.769295 27 C 4.877805 7.244402 6.563980 10.535791 7.381051 28 C 6.127381 8.531601 7.912615 11.871855 8.758442 29 C 6.575979 8.989110 8.555119 12.914868 9.551437 30 C 5.869777 8.217964 7.963217 12.726325 9.094278 31 C 4.530915 6.860419 6.611953 11.482040 7.765371 32 H 6.779017 7.973458 7.071325 8.866889 7.150482 33 H 5.740639 7.649375 7.230129 11.270850 8.083591 34 H 2.445989 4.195754 3.181166 7.097611 3.785462 35 H 2.120252 4.266507 4.331817 9.798673 5.703144 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742186 2.723910 4.581779 2.158160 38 H 6.859237 5.066599 4.644428 2.672500 3.401540 39 H 6.184051 5.870721 4.631897 2.673262 3.401413 40 H 3.783511 4.021962 2.686503 4.590662 2.147846 41 H 4.900495 7.147471 6.293480 9.781196 6.924270 42 H 7.639223 10.054428 9.630719 13.933066 10.621335 43 H 6.510207 8.773486 8.659131 13.614179 9.865130 44 H 3.389482 5.162159 5.012128 9.861772 6.124726 45 H 2.567885 3.954277 3.546386 8.108472 4.479382 46 H 2.769445 4.792774 4.198943 8.597106 5.102504 47 H 2.685318 4.465096 4.391723 9.445872 5.587010 48 H 3.436883 5.698985 5.407395 10.257738 6.537352 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033789 9.073302 9.029008 7.928250 6.721052 27 C 8.705576 9.613132 9.370698 8.156611 7.073577 28 C 10.085692 10.994672 10.729917 9.494976 8.434868 29 C 10.841105 11.849044 11.710621 10.531127 9.390508 30 C 10.317592 11.424341 11.447887 10.363309 9.135140 31 C 8.963811 10.093231 10.176058 9.142602 7.883888 32 H 7.917789 8.355860 8.079487 7.321996 6.826638 33 H 9.088053 10.045294 10.103792 9.211366 8.163259 34 H 5.109482 5.999518 5.842551 4.729547 3.542715 35 H 6.797256 8.065737 8.394291 7.543089 6.170714 36 H 2.929102 4.246165 5.260310 5.270966 4.275008 37 H 1.083914 2.131850 3.383525 3.867605 3.396717 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267719 9.061033 8.686976 7.420009 6.437865 42 H 11.917889 12.915129 12.748394 11.548513 10.429296 43 H 11.041051 12.199889 12.307092 11.269268 10.008624 44 H 7.079167 8.231550 8.542453 7.773628 6.544780 45 H 5.410669 6.504520 6.799846 6.087450 4.905330 46 H 6.455647 7.444980 7.325099 6.171755 4.940350 47 H 6.781540 7.939892 8.095342 7.133468 5.819791 48 H 7.837400 8.942291 8.944845 7.837717 6.554670 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632434 5.621126 6.441398 7.202597 7.212387 33 H 3.159451 3.675172 4.079869 4.074816 3.605346 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761891 4.036649 4.988412 5.045190 4.093227 36 H 7.308970 8.319976 9.601903 10.029285 9.214241 37 H 8.332960 9.145123 10.510887 11.152299 10.504663 38 H 10.048697 10.634222 12.017475 12.841784 12.370608 39 H 8.152563 8.197097 9.483124 10.611943 10.585432 40 H 5.907077 6.143056 7.482406 8.487832 8.324909 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984998 4.916948 4.971738 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319671 3.649358 4.728934 5.435001 5.218833 47 H 4.008402 4.724704 5.634917 5.958557 5.406876 48 H 2.672288 3.194732 3.928170 4.238159 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475108 0.000000 33 H 3.110169 4.160921 0.000000 34 H 4.435052 5.010006 4.969387 0.000000 35 H 2.826931 7.126642 4.785352 3.487395 0.000000 36 H 7.859434 8.783255 8.577383 5.236180 5.210872 37 H 9.129122 8.378883 9.263306 5.637400 6.806620 38 H 11.024145 9.108333 10.881040 7.021781 8.932117 39 H 9.440357 7.369058 9.486182 5.014707 8.081933 40 H 7.132088 6.466759 7.583323 2.759682 5.632363 41 H 3.363346 5.283836 4.234997 3.181687 4.520638 42 H 3.383818 7.982200 4.839196 6.933180 6.051494 43 H 2.132396 7.998763 4.107305 6.554534 4.561650 44 H 2.797584 5.158136 2.682895 3.643471 2.564170 45 H 4.097905 4.599058 3.786453 2.557927 3.027845 46 H 4.243006 7.410247 6.252594 2.657563 3.060027 47 H 4.430189 8.593115 6.840833 3.887177 2.515056 48 H 3.071195 7.888889 5.748361 3.758146 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282481 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470608 0.000000 41 H 8.223422 8.818558 10.104462 7.357834 5.461388 42 H 11.090584 12.234579 13.913037 11.588396 9.506404 43 H 9.720793 11.144228 13.114244 11.544304 9.240868 44 H 6.057845 7.089717 9.035812 8.288243 6.108034 45 H 4.862773 5.513424 7.320682 6.657401 4.598118 46 H 5.800467 6.886168 8.469160 6.398832 4.061284 47 H 5.352181 6.962514 8.868298 7.553011 5.162396 48 H 6.692185 8.111072 9.929707 8.105380 5.719484 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475606 5.970755 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490848 6.388975 6.052358 4.763449 4.409809 47 H 4.893703 6.871954 5.985335 4.911932 4.828103 48 H 3.557457 5.133452 4.547523 4.419067 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715206801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000014 -0.000020 0.000022 Rot= 1.000000 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2647 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000519 0.000000103 2 9 0.000000323 0.000000906 0.000000501 3 9 -0.000000077 0.000000510 -0.000000018 4 8 -0.000000104 -0.000000076 -0.000000034 5 7 0.000000556 0.000000345 0.000000175 6 7 0.000000681 -0.000000482 0.000000713 7 7 0.000000406 -0.000000160 0.000000555 8 7 -0.000000130 -0.000000060 -0.000000217 9 7 -0.000000523 -0.000001813 -0.000000966 10 6 0.000000671 -0.000000913 0.000000342 11 6 0.000000831 -0.000000094 0.000000297 12 6 0.000000193 -0.000000136 0.000000366 13 6 0.000000111 0.000000480 0.000000112 14 6 -0.000000148 0.000000387 0.000000133 15 6 -0.000000318 0.000000759 -0.000000119 16 6 -0.000000195 0.000000429 -0.000000129 17 6 -0.000000215 0.000000103 -0.000000104 18 6 -0.000000213 -0.000000129 -0.000000097 19 6 -0.000000379 -0.000001534 -0.000000757 20 6 -0.000000231 -0.000000509 -0.000000333 21 6 -0.000000157 -0.000000645 -0.000000303 22 6 -0.000000070 -0.000001104 -0.000000499 23 6 -0.000000507 -0.000001132 -0.000000609 24 6 -0.000000444 -0.000001017 -0.000000618 25 6 -0.000000305 -0.000000748 -0.000000527 26 6 0.000000006 0.000000506 0.000000304 27 6 0.000000001 0.000000445 0.000000034 28 6 -0.000000130 0.000000669 0.000000257 29 6 0.000000071 0.000000931 0.000000317 30 6 0.000000263 0.000001005 0.000000418 31 6 0.000000222 0.000000816 0.000000479 32 1 0.000000703 -0.000000816 0.000000378 33 1 0.000000782 0.000000168 0.000000750 34 1 -0.000000118 -0.000000065 -0.000000218 35 1 -0.000000008 0.000000720 0.000000219 36 1 -0.000000078 0.000000019 -0.000000075 37 1 -0.000000074 -0.000000529 -0.000000218 38 1 -0.000000169 -0.000001138 -0.000000513 39 1 -0.000000557 -0.000001159 -0.000000778 40 1 -0.000000450 -0.000000527 -0.000000536 41 1 -0.000000120 0.000000195 -0.000000068 42 1 0.000000085 0.000001068 0.000000416 43 1 0.000000306 0.000001237 0.000000615 44 1 0.000000531 0.000000387 0.000000503 45 1 0.000000365 0.000000033 0.000000339 46 1 -0.000000534 0.000000467 -0.000000311 47 1 -0.000000529 0.000000827 -0.000000197 48 1 -0.000000396 0.000000856 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000078 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 8.46D-11 DEPred=-4.24D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.32193938D-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= 2.43473500D-03 Quartic linear search produced a step of -0.86189. Iteration 1 RMS(Cart)= 0.00003748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.222499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926597 6.672195 2 9 0 -1.993574 10.817254 2.821841 3 9 0 2.363521 9.382176 -0.058475 4 8 0 1.085032 8.419793 4.465494 5 7 0 1.126397 11.195083 5.090717 6 7 0 2.138381 10.916528 5.943550 7 7 0 2.709322 12.614125 4.570782 8 7 0 -0.491441 7.381725 6.489785 9 7 0 3.767686 4.254646 11.992282 10 6 0 3.059568 11.790688 5.592812 11 6 0 1.488264 12.206429 4.283105 12 6 0 -0.102285 10.427907 5.114150 13 6 0 -0.055352 9.191509 4.177612 14 6 0 -1.350357 8.337798 4.372575 15 6 0 -1.366089 7.115840 3.443475 16 6 0 -1.476984 7.878974 5.802318 17 6 0 -2.193310 7.229892 8.033597 18 6 0 -0.873916 7.013863 7.765437 19 6 0 2.984732 4.723073 11.280299 20 6 0 0.121510 6.431384 8.682719 21 6 0 -0.114414 6.372612 10.060451 22 6 0 0.817938 5.811151 10.914695 23 6 0 2.013820 5.303025 10.398441 24 6 0 2.264758 5.363728 9.025173 25 6 0 1.323242 5.924359 8.178956 26 6 0 0.067493 9.650295 2.727966 27 6 0 1.176728 9.297963 1.963405 28 6 0 1.279842 9.738288 0.655704 29 6 0 0.315420 10.527910 0.056546 30 6 0 -0.796432 10.886772 0.807896 31 6 0 -0.896781 10.445724 2.113914 32 1 0 4.015574 11.841445 6.094850 33 1 0 0.838749 12.610025 3.519907 34 1 0 0.919199 7.979468 5.321636 35 1 0 -2.207797 8.972042 4.139012 36 1 0 -2.743527 7.004418 8.934285 37 1 0 -1.027644 6.783512 10.475232 38 1 0 0.628480 5.771621 11.980926 39 1 0 3.192434 4.969918 8.626574 40 1 0 1.512515 5.966302 7.113629 41 1 0 1.953109 8.681985 2.395782 42 1 0 0.435079 10.851233 -0.970228 43 1 0 -1.586109 11.502929 0.395119 44 1 0 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6.330203 9.533031 4.989464 5.950104 18 C 2.540229 6.337078 8.792241 4.087021 5.351447 19 C 8.188028 11.552839 12.274402 7.982241 9.146106 20 C 3.985085 7.619668 9.494329 4.761002 6.050216 21 C 4.700175 8.699630 10.843907 6.077267 7.035204 22 C 6.072747 9.922699 11.642659 6.961935 7.937291 23 C 6.758696 10.191703 11.229820 6.765852 7.979712 24 C 6.291635 9.292776 9.933295 5.614443 7.126045 25 C 4.977400 7.977492 8.994107 4.480373 6.111997 26 C 5.272499 2.370360 3.620481 2.359772 3.015002 27 C 6.427273 3.618835 2.345969 2.653307 3.658097 28 C 7.589743 4.070819 1.345819 4.036196 4.670668 29 C 7.834289 3.614143 2.349607 4.947250 5.142536 30 C 6.921640 2.343918 3.605512 4.796239 4.704772 31 C 5.608276 1.357258 4.059555 3.682650 3.676431 32 H 8.034960 6.918917 6.829399 4.790677 3.126245 33 H 6.814260 3.423941 5.054578 4.302654 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230547 35 H 2.846438 2.277200 6.219651 3.354742 4.118799 36 H 2.454006 7.243074 10.611570 6.052375 6.878300 37 H 4.423930 8.705085 11.367148 6.577064 7.286622 38 H 6.769688 10.780651 12.688328 7.981415 8.782759 39 H 7.115334 9.735551 9.776769 5.801497 7.451408 40 H 4.919009 7.365042 7.989461 3.635241 5.619734 41 H 6.570228 4.507461 2.584973 2.259648 3.776478 42 H 8.865941 4.503254 2.590041 5.990110 6.109927 43 H 7.357134 2.554438 4.505876 5.762697 5.431491 44 H 4.185129 2.295237 6.140518 3.358886 2.074062 45 H 3.535593 3.823142 6.767168 2.724132 2.043196 46 H 4.195031 4.643175 5.469560 2.620233 5.177937 47 H 3.434905 4.389700 6.570512 3.938308 5.960681 48 H 4.593043 3.474068 4.882147 3.364383 5.265401 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426933 0.000000 9 N 9.144532 11.228521 7.628647 0.000000 10 C 1.317482 1.358406 5.731769 9.911941 0.000000 11 C 2.200812 1.319075 5.662723 11.307433 2.087384 12 C 2.438696 3.602768 3.364972 10.019707 3.476148 13 C 3.302528 4.417274 2.968440 10.002865 4.296656 14 C 4.614011 5.899768 2.476770 10.046214 5.732266 15 C 5.742552 6.936205 3.180521 10.374207 6.786773 16 C 4.724145 6.439216 1.300447 8.885829 5.993806 17 C 6.059961 8.063303 2.302774 7.749629 7.372314 18 C 5.255853 7.376202 1.381629 6.857402 6.558251 19 C 8.219251 10.361572 6.488546 1.157307 9.072171 20 C 5.629150 7.863275 2.467351 5.383864 6.848493 21 C 6.532315 8.778750 3.729627 4.825811 7.706459 22 C 7.247119 9.492261 4.874526 3.504984 8.312774 23 C 7.167495 9.375368 5.086739 2.591423 8.141095 24 C 6.351848 8.521004 4.254073 3.506078 7.329301 25 C 5.530212 7.726132 2.875811 4.827494 6.642047 26 C 4.028883 4.377159 4.428329 11.341605 4.662739 27 C 4.402963 4.488228 5.190652 11.520698 4.788670 28 C 5.485130 5.063763 6.536615 12.836576 5.635141 29 C 6.175032 5.519183 7.206668 13.918828 6.306758 30 C 5.915146 5.425253 6.682981 13.780666 6.211378 31 C 4.909172 4.872591 5.357298 12.556626 5.437312 32 H 2.098146 2.150840 6.352815 9.612527 1.081002 33 H 3.229708 2.145554 6.158303 12.254475 3.146472 34 H 3.240294 5.024776 1.926596 8.153876 4.379511 35 H 5.091821 6.134269 3.316794 10.937736 6.148450 36 H 6.934128 8.957820 3.345121 7.701200 8.231023 37 H 6.902296 9.100742 4.065607 5.629546 8.100318 38 H 8.074639 10.298544 5.830891 3.486539 9.107545 39 H 6.608466 8.666992 4.894243 3.488627 7.466209 40 H 5.124991 7.217477 2.531490 5.640639 6.215282 41 H 4.196923 4.556776 4.942404 10.723191 4.594485 42 H 7.120802 6.243618 8.279355 14.921391 7.130499 43 H 6.708262 6.092754 7.438250 14.686555 6.977187 44 H 3.264805 3.956936 4.075646 10.947790 4.120873 45 H 2.523656 4.182059 2.755780 9.192129 3.748615 46 H 5.638678 6.963329 3.005644 9.656857 6.667029 47 H 6.640033 7.924736 3.473640 10.551818 7.746001 48 H 6.091825 6.952058 4.187233 11.338757 6.995363 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544832 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976648 2.526551 1.506890 2.481696 17 C 7.237824 4.808623 4.825705 3.916772 4.665461 18 C 6.683507 4.390949 4.276059 3.673052 4.351091 19 C 10.353780 8.949648 8.925088 8.920531 9.277434 20 C 7.387542 5.362552 5.286357 4.937423 5.489182 21 C 8.365389 6.396206 6.523609 6.143406 6.775209 22 C 9.237257 7.470446 7.588000 7.340625 7.892485 23 C 9.237453 7.659376 7.622369 7.539137 7.942395 24 C 8.361383 6.822383 6.598006 6.600062 6.885369 25 C 7.393869 5.630906 5.346546 5.240358 5.574667 26 C 3.312230 2.515428 1.525467 2.537260 2.998428 27 C 3.733261 3.583272 2.536151 3.621074 3.663083 28 C 4.392403 4.718431 3.805988 4.763869 4.652939 29 C 4.696465 5.075809 4.348174 5.118546 5.093229 30 C 4.363302 4.385911 3.844229 4.417130 4.635807 31 C 3.673406 3.103701 2.557324 3.122601 3.616090 32 H 3.130963 4.462805 5.222107 6.635887 7.636978 33 H 1.080384 2.861607 3.594195 4.875566 5.920575 34 H 4.389714 2.661078 1.930696 2.485961 3.081539 35 H 4.913541 2.739273 2.163949 1.091797 2.153539 36 H 8.161033 5.769737 5.885201 4.952577 5.662045 37 H 8.606990 6.548214 6.812036 6.305741 7.047737 38 H 10.069878 8.328723 8.547221 8.269708 8.869798 39 H 8.610286 7.278869 6.939973 7.076445 7.228391 40 H 6.852127 5.148923 4.634692 4.618810 4.803939 41 H 4.024894 3.829152 2.732846 3.865108 3.816744 42 H 5.526596 6.122714 5.430972 6.168524 6.056248 43 H 5.006308 5.062278 4.689683 5.088594 5.346721 44 H 2.723273 1.089737 2.184722 2.814959 4.226708 45 H 3.298488 1.089316 2.176824 2.736659 4.182304 46 H 6.074398 4.221434 2.782929 2.168995 1.091234 47 H 6.848076 4.711421 3.512070 2.171571 1.091891 48 H 5.883466 4.244816 2.833991 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228439 1.363591 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027354 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869707 6.254543 5.763084 10.292240 6.769298 27 C 4.877804 7.244398 6.563979 10.535796 7.381053 28 C 6.127379 8.531596 7.912614 11.871859 8.758443 29 C 6.575977 8.989104 8.555118 12.914874 9.551439 30 C 5.869774 8.217955 7.963215 12.726335 9.094281 31 C 4.530912 6.860409 6.611951 11.482051 7.765375 32 H 6.779008 7.973419 7.071317 8.866946 7.150494 33 H 5.740632 7.649353 7.230129 11.270888 8.083604 34 H 2.445986 4.195749 3.181166 7.097619 3.785466 35 H 2.120253 4.266508 4.331820 9.798677 5.703148 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742191 2.723910 4.581779 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673261 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293480 9.781199 6.924271 42 H 7.639221 10.054423 9.630718 13.933072 10.621337 43 H 6.510204 8.773476 8.659129 13.614190 9.865133 44 H 3.389476 5.162133 5.012129 9.861806 6.124740 45 H 2.567877 3.954246 3.546385 8.108509 4.479399 46 H 2.769440 4.792775 4.198920 8.597047 5.102465 47 H 2.685323 4.465118 4.391717 9.445830 5.586989 48 H 3.436883 5.698995 5.407383 10.257694 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073298 9.029016 7.928270 6.721072 27 C 8.705566 9.613125 9.370703 8.156628 7.073595 28 C 10.085683 10.994665 10.729921 9.494991 8.434884 29 C 10.841097 11.849039 11.710626 10.531143 9.390524 30 C 10.317585 11.424338 11.447895 10.363327 9.135157 31 C 8.963805 10.093229 10.176067 9.142621 7.883907 32 H 7.917761 8.355850 8.079533 7.322089 6.826717 33 H 9.088044 10.045297 10.103824 9.211421 8.163308 34 H 5.109473 5.999513 5.842559 4.729568 3.542740 35 H 6.797259 8.065741 8.394295 7.543093 6.170718 36 H 2.929106 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061024 8.686979 7.420026 6.437883 42 H 11.917881 12.915123 12.748399 11.548528 10.429310 43 H 11.041045 12.199887 12.307101 11.269286 10.008640 44 H 7.079162 8.231555 8.542482 7.773676 6.544825 45 H 5.410662 6.504525 6.799879 6.087505 4.905384 46 H 6.455616 7.444940 7.325045 6.171690 4.940289 47 H 6.781534 7.939875 8.095304 7.133414 5.819741 48 H 7.837382 8.942265 8.944805 7.837668 6.554625 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632441 5.621137 6.441414 7.202612 7.212398 33 H 3.159431 3.675144 4.079840 4.074793 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761888 4.036644 4.988405 5.045184 4.093223 36 H 7.308960 8.319970 9.601898 10.029277 9.214230 37 H 8.332941 9.145103 10.510867 11.152281 10.504646 38 H 10.048687 10.634209 12.017462 12.841773 12.370600 39 H 8.152593 8.197125 9.483150 10.611968 10.585459 40 H 5.907109 6.143087 7.482433 8.487857 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737685 3.985000 4.916949 4.971740 4.037025 45 H 3.460848 4.488795 5.708105 6.128457 5.422337 46 H 3.319684 3.649370 4.728949 5.435021 5.218855 47 H 4.008402 4.724699 5.634912 5.958556 5.406879 48 H 2.672286 3.194718 3.928161 4.238162 3.852597 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010017 4.969382 0.000000 35 H 2.826928 7.126649 4.785357 3.487392 0.000000 36 H 7.859422 8.783204 8.577354 5.236174 5.210873 37 H 9.129105 8.378812 9.263273 5.637381 6.806623 38 H 11.024137 9.108297 10.881030 7.021770 8.932121 39 H 9.440385 7.369198 9.486259 5.014739 8.081937 40 H 7.132116 6.466879 7.583393 2.759728 5.632366 41 H 3.363347 5.283848 4.234968 3.181685 4.520632 42 H 3.383818 7.982217 4.839175 6.933178 6.051486 43 H 2.132395 7.998774 4.107298 6.554534 4.561646 44 H 2.797584 5.158135 2.682906 3.643480 2.564183 45 H 4.097905 4.599053 3.786459 2.557938 3.027855 46 H 4.243024 7.410240 6.252584 2.657532 3.060027 47 H 4.430193 8.593111 6.840826 3.887158 2.515052 48 H 3.071208 7.888880 5.748349 3.758115 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708742 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470610 0.000000 41 H 8.223420 8.818537 10.104447 7.357862 5.461422 42 H 11.090577 12.234561 13.913025 11.588421 9.506428 43 H 9.720780 11.144212 13.114238 11.544330 9.240892 44 H 6.057812 7.089689 9.035807 8.288307 6.108096 45 H 4.862735 5.513390 7.320675 6.657473 4.598193 46 H 5.800472 6.886149 8.469125 6.398757 4.061209 47 H 5.352210 6.962527 8.868290 7.552944 5.162327 48 H 6.692200 8.111066 9.929686 8.105321 5.719428 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475608 5.970757 4.510914 0.000000 45 H 4.571644 7.186172 6.067955 1.770419 0.000000 46 H 3.490852 6.388995 6.052380 4.763455 4.409801 47 H 4.893695 6.871953 5.985340 4.911937 4.828103 48 H 3.557434 5.133455 4.547542 4.419077 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300806 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715515065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000017 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000030 0.000019 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2612 2494. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000307 0.000000043 2 9 0.000000300 0.000000922 0.000000556 3 9 -0.000000152 0.000000540 0.000000055 4 8 -0.000000107 -0.000000099 -0.000000062 5 7 0.000000526 -0.000000012 0.000000369 6 7 0.000000592 -0.000000589 0.000000347 7 7 0.000000648 -0.000000416 0.000000571 8 7 -0.000000174 0.000000156 -0.000000274 9 7 -0.000000504 -0.000001817 -0.000000947 10 6 0.000000718 -0.000000451 0.000000392 11 6 0.000000673 0.000000068 0.000000462 12 6 0.000000339 0.000000204 0.000000354 13 6 0.000000024 0.000000108 0.000000143 14 6 -0.000000083 0.000000549 -0.000000007 15 6 -0.000000533 0.000000637 -0.000000196 16 6 -0.000000050 0.000000247 -0.000000021 17 6 -0.000000076 0.000000184 -0.000000001 18 6 -0.000000263 -0.000000237 -0.000000096 19 6 -0.000000385 -0.000001546 -0.000000743 20 6 -0.000000202 -0.000000486 -0.000000381 21 6 -0.000000209 -0.000000795 -0.000000272 22 6 -0.000000294 -0.000000966 -0.000000482 23 6 -0.000000332 -0.000001206 -0.000000665 24 6 -0.000000424 -0.000001041 -0.000000642 25 6 -0.000000351 -0.000000536 -0.000000511 26 6 0.000000129 0.000000525 0.000000232 27 6 -0.000000063 0.000000429 0.000000117 28 6 -0.000000025 0.000000659 0.000000064 29 6 0.000000103 0.000000905 0.000000386 30 6 0.000000187 0.000001007 0.000000485 31 6 0.000000208 0.000000813 0.000000345 32 1 0.000000693 -0.000000862 0.000000391 33 1 0.000000749 0.000000198 0.000000725 34 1 -0.000000060 0.000000011 -0.000000115 35 1 0.000000124 0.000000854 0.000000299 36 1 -0.000000110 0.000000050 -0.000000081 37 1 -0.000000058 -0.000000573 -0.000000228 38 1 -0.000000177 -0.000001166 -0.000000492 39 1 -0.000000541 -0.000001129 -0.000000785 40 1 -0.000000430 -0.000000549 -0.000000519 41 1 -0.000000126 0.000000197 -0.000000052 42 1 0.000000104 0.000001077 0.000000392 43 1 0.000000316 0.000001246 0.000000617 44 1 0.000000482 0.000000348 0.000000476 45 1 0.000000331 0.000000021 0.000000326 46 1 -0.000000512 0.000000504 -0.000000318 47 1 -0.000000498 0.000000838 -0.000000175 48 1 -0.000000418 0.000000874 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -6.64D-11 DEPred=-3.22D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.90167248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473505D-03 Quartic linear search produced a step of -0.08665. Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 -0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 -0.00000 -0.00000 -0.00000 3.12624 D107 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.648077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926594 6.672196 2 9 0 -1.993574 10.817249 2.821836 3 9 0 2.363529 9.382175 -0.058470 4 8 0 1.085031 8.419792 4.465496 5 7 0 1.126396 11.195086 5.090715 6 7 0 2.138380 10.916533 5.943549 7 7 0 2.709319 12.614131 4.570781 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767686 4.254636 11.992277 10 6 0 3.059565 11.790695 5.592812 11 6 0 1.488262 12.206432 4.283102 12 6 0 -0.102285 10.427909 5.114149 13 6 0 -0.055352 9.191509 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366096 7.115844 3.443475 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193309 7.229893 8.033599 18 6 0 -0.873915 7.013865 7.765439 19 6 0 2.984732 4.723066 11.280296 20 6 0 0.121512 6.431385 8.682720 21 6 0 -0.114412 6.372612 10.060452 22 6 0 0.817940 5.811148 10.914694 23 6 0 2.013822 5.303022 10.398439 24 6 0 2.264758 5.363726 9.025172 25 6 0 1.323242 5.924360 8.178956 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176731 9.297962 1.963408 28 6 0 1.279847 9.738285 0.655706 29 6 0 0.315425 10.527905 0.056546 30 6 0 -0.796430 10.886766 0.807894 31 6 0 -0.896780 10.445720 2.113912 32 1 0 4.015570 11.841455 6.094851 33 1 0 0.838746 12.610026 3.519905 34 1 0 0.919199 7.979470 5.321640 35 1 0 -2.207797 8.972047 4.139017 36 1 0 -2.743526 7.004417 8.934287 37 1 0 -1.027642 6.783511 10.475234 38 1 0 0.628482 5.771617 11.980926 39 1 0 3.192433 4.969915 8.626571 40 1 0 1.512515 5.966304 7.113629 41 1 0 1.953113 8.681986 2.395788 42 1 0 0.435085 10.851227 -0.970229 43 1 0 -1.586107 11.502921 0.395114 44 1 0 -0.929098 11.081865 4.838018 45 1 0 -0.242567 10.104485 6.144841 46 1 0 -0.482461 6.499389 3.616578 47 1 0 -2.255733 6.510063 3.627328 48 1 0 -1.374941 7.425212 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914164 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479506 3.876182 5.597432 2.845147 0.000000 6 N 5.970052 5.179574 6.199127 3.086729 1.352415 7 N 7.663376 5.329615 5.656419 4.499097 2.188530 8 N 2.551466 5.245291 7.418376 2.767777 4.372241 9 N 9.342498 12.663215 13.171326 9.010971 10.137940 10 C 7.248510 5.844666 6.182429 4.066032 2.084225 11 C 6.630732 4.023470 5.252787 3.812414 1.343877 12 C 4.117059 2.997208 5.824928 2.421363 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994360 5.875190 2.438540 3.848911 15 C 3.698399 3.805334 5.595531 2.958518 5.056296 16 C 1.734963 4.217061 7.166450 2.939984 4.275577 17 C 1.718592 6.330205 9.533031 4.989462 5.950107 18 C 2.540229 6.337079 8.792240 4.087019 5.351448 19 C 8.188028 11.552841 12.274396 7.982239 9.146112 20 C 3.985085 7.619669 9.494325 4.760999 6.050218 21 C 4.700175 8.699633 10.843904 6.077265 7.035208 22 C 6.072747 9.922702 11.642655 6.961934 7.937296 23 C 6.758697 10.191705 11.229815 6.765850 7.979717 24 C 6.291634 9.292776 9.933290 5.614441 7.126049 25 C 4.977399 7.977492 8.994102 4.480370 6.111999 26 C 5.272501 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658095 28 C 7.589745 4.070819 1.345819 4.036195 4.670665 29 C 7.834291 3.614143 2.349607 4.947249 5.142534 30 C 6.921643 2.343918 3.605512 4.796239 4.704772 31 C 5.608278 1.357258 4.059555 3.682649 3.676431 32 H 8.034963 6.918919 6.829397 4.790682 3.126245 33 H 6.814263 3.423943 5.054577 4.302657 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230548 35 H 2.846438 2.277197 6.219656 3.354741 4.118795 36 H 2.454006 7.243077 10.611570 6.052374 6.878303 37 H 4.423931 8.705089 11.367146 6.577063 7.286626 38 H 6.769689 10.780655 12.688325 7.981413 8.782764 39 H 7.115333 9.735550 9.776762 5.801495 7.451412 40 H 4.919008 7.365040 7.989456 3.635238 5.619736 41 H 6.570229 4.507461 2.584973 2.259647 3.776475 42 H 8.865944 4.503254 2.590041 5.990109 6.109925 43 H 7.357137 2.554438 4.505876 5.762696 5.431492 44 H 4.185134 2.295238 6.140515 3.358886 2.074062 45 H 3.535596 3.823143 6.767166 2.724134 2.043197 46 H 4.195029 4.643167 5.469561 2.620237 5.177941 47 H 3.434899 4.389692 6.570519 3.938311 5.960682 48 H 4.593040 3.474056 4.882156 3.364389 5.265402 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426934 0.000000 9 N 9.144541 11.228531 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911952 0.000000 11 C 2.200812 1.319075 5.662724 11.307441 2.087384 12 C 2.438696 3.602768 3.364972 10.019712 3.476148 13 C 3.302529 4.417276 2.968439 10.002866 4.296658 14 C 4.614012 5.899769 2.476770 10.046215 5.732267 15 C 5.742556 6.936208 3.180525 10.374211 6.786778 16 C 4.724146 6.439218 1.300447 8.885830 5.993808 17 C 6.059963 8.063305 2.302774 7.749629 7.372317 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219259 10.361580 6.488546 1.157307 9.072180 20 C 5.629153 7.863278 2.467351 5.383864 6.848496 21 C 6.532319 8.778754 3.729627 4.825811 7.706463 22 C 7.247124 9.492267 4.874526 3.504984 8.312779 23 C 7.167501 9.375374 5.086740 2.591423 8.141102 24 C 6.351853 8.521010 4.254073 3.506078 7.329308 25 C 5.530215 7.726136 2.875811 4.827494 6.642051 26 C 4.028883 4.377160 4.428328 11.341604 4.662740 27 C 4.402960 4.488229 5.190650 11.520694 4.788669 28 C 5.485127 5.063762 6.536613 12.836573 5.635139 29 C 6.175030 5.519183 7.206667 13.918825 6.306757 30 C 5.915145 5.425254 6.682980 13.780665 6.211379 31 C 4.909173 4.872593 5.357297 12.556626 5.437313 32 H 2.098146 2.150840 6.352817 9.612539 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240295 5.024778 1.926594 8.153875 4.379513 35 H 5.091818 6.134266 3.316793 10.937736 6.148447 36 H 6.934131 8.957823 3.345121 7.701200 8.231026 37 H 6.902299 9.100745 4.065608 5.629547 8.100321 38 H 8.074644 10.298550 5.830891 3.486539 9.107550 39 H 6.608472 8.666999 4.894243 3.488627 7.466217 40 H 5.124994 7.217480 2.531490 5.640640 6.215286 41 H 4.196919 4.556776 4.942402 10.723186 4.594483 42 H 7.120800 6.243617 8.279354 14.921388 7.130498 43 H 6.708262 6.092755 7.438250 14.686556 6.977187 44 H 3.264805 3.956935 4.075646 10.947797 4.120873 45 H 2.523657 4.182059 2.755781 9.192136 3.748615 46 H 5.638684 6.963335 3.005650 9.656863 6.667036 47 H 6.640036 7.924739 3.473643 10.551819 7.746005 48 H 6.091829 6.952061 4.187236 11.338762 6.995368 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544832 1.563289 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506891 2.481696 17 C 7.237827 4.808626 4.825706 3.916773 4.665462 18 C 6.683509 4.390950 4.276059 3.673052 4.351094 19 C 10.353787 8.949652 8.925089 8.920532 9.277438 20 C 7.387544 5.362554 5.286356 4.937424 5.489185 21 C 8.365393 6.396210 6.523609 6.143407 6.775212 22 C 9.237261 7.470450 7.588001 7.340626 7.892488 23 C 9.237458 7.659380 7.622369 7.539138 7.942399 24 C 8.361387 6.822386 6.598005 6.600063 6.885373 25 C 7.393871 5.630908 5.346545 5.240358 5.574671 26 C 3.312231 2.515428 1.525467 2.537261 2.998428 27 C 3.733260 3.583271 2.536151 3.621076 3.663087 28 C 4.392401 4.718429 3.805988 4.763871 4.652941 29 C 4.696464 5.075808 4.348174 5.118547 5.093227 30 C 4.363302 4.385911 3.844229 4.417129 4.635802 31 C 3.673407 3.103701 2.557324 3.122599 3.616085 32 H 3.130963 4.462805 5.222110 6.635889 7.636984 33 H 1.080384 2.861606 3.594196 4.875566 5.920575 34 H 4.389715 2.661077 1.930696 2.485963 3.081546 35 H 4.913538 2.739269 2.163948 1.091797 2.153539 36 H 8.161036 5.769740 5.885202 4.952577 5.662045 37 H 8.606993 6.548218 6.812036 6.305742 7.047740 38 H 10.069884 8.328728 8.547222 8.269709 8.869801 39 H 8.610291 7.278872 6.939972 7.076445 7.228394 40 H 6.852129 5.148924 4.634690 4.618810 4.803943 41 H 4.024893 3.829150 2.732846 3.865111 3.816752 42 H 5.526595 6.122713 5.430972 6.168525 6.056246 43 H 5.006308 5.062278 4.689683 5.088593 5.346714 44 H 2.723272 1.089737 2.184722 2.814957 4.226705 45 H 3.298488 1.089316 2.176824 2.736658 4.182305 46 H 6.074401 4.221436 2.782929 2.168995 1.091234 47 H 6.848077 4.711421 3.512071 2.171571 1.091891 48 H 5.883467 4.244815 2.833993 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717790 1.398217 26 C 3.869707 6.254544 5.763084 10.292239 6.769297 27 C 4.877804 7.244398 6.563978 10.535793 7.381050 28 C 6.127380 8.531597 7.912613 11.871856 8.758441 29 C 6.575978 8.989105 8.555117 12.914872 9.551438 30 C 5.869775 8.217957 7.963215 12.726334 9.094280 31 C 4.530913 6.860410 6.611952 11.482051 7.765375 32 H 6.779010 7.973421 7.071319 8.866957 7.150497 33 H 5.740633 7.649355 7.230130 11.270894 8.083606 34 H 2.445986 4.195747 3.181164 7.097618 3.785464 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293478 9.781195 6.924268 42 H 7.639222 10.054424 9.630717 13.933069 10.621335 43 H 6.510205 8.773478 8.659129 13.614190 9.865133 44 H 3.389478 5.162137 5.012131 9.861812 6.124743 45 H 2.567879 3.954249 3.546388 8.108515 4.479402 46 H 2.769441 4.792777 4.198925 8.597053 5.102471 47 H 2.685323 4.465117 4.391719 9.445832 5.586991 48 H 3.436883 5.698995 5.407385 10.257698 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073297 9.029015 7.928267 6.721069 27 C 8.705564 9.613123 9.370700 8.156624 7.073591 28 C 10.085681 10.994662 10.729917 9.494987 8.434880 29 C 10.841096 11.849038 11.710624 10.531139 9.390520 30 C 10.317586 11.424338 11.447894 10.363325 9.135154 31 C 8.963806 10.093230 10.176067 9.142620 7.883905 32 H 7.917765 8.355856 8.079541 7.322097 6.826722 33 H 9.088048 10.045302 10.103829 9.211425 8.163310 34 H 5.109471 5.999511 5.842557 4.729567 3.542737 35 H 6.797259 8.065741 8.394295 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267706 9.061021 8.686974 7.420021 6.437878 42 H 11.917880 12.915122 12.748396 11.548524 10.429306 43 H 11.041047 12.199889 12.307101 11.269284 10.008638 44 H 7.079167 8.231561 8.542487 7.773679 6.544827 45 H 5.410667 6.504530 6.799885 6.087510 4.905387 46 H 6.455621 7.444946 7.325050 6.171696 4.940295 47 H 6.781536 7.939877 8.095306 7.133417 5.819745 48 H 7.837386 8.942269 8.944809 7.837673 6.554630 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632442 5.621137 6.441413 7.202611 7.212398 33 H 3.159432 3.675144 4.079840 4.074794 3.605333 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761890 4.036647 4.988409 5.045187 4.093224 36 H 7.308961 8.319971 9.601899 10.029279 9.214233 37 H 8.332942 9.145103 10.510867 11.152281 10.504648 38 H 10.048687 10.634207 12.017460 12.841773 12.370601 39 H 8.152590 8.197121 9.483145 10.611963 10.585456 40 H 5.907106 6.143083 7.482429 8.487853 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984998 4.916947 4.971738 4.037024 45 H 3.460847 4.488794 5.708104 6.128456 5.422337 46 H 3.319681 3.649370 4.728947 5.435016 5.218847 47 H 4.008402 4.724703 5.634916 5.958557 5.406876 48 H 2.672286 3.194725 3.928166 4.238161 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826929 7.126646 4.785354 3.487393 0.000000 36 H 7.859424 8.783207 8.577357 5.236173 5.210872 37 H 9.129108 8.378815 9.263276 5.637379 6.806622 38 H 11.024139 9.108303 10.881035 7.021768 8.932121 39 H 9.440383 7.369208 9.486263 5.014738 8.081936 40 H 7.132113 6.466884 7.583394 2.759726 5.632365 41 H 3.363347 5.283848 4.234967 3.181684 4.520636 42 H 3.383818 7.982216 4.839175 6.933178 6.051490 43 H 2.132395 7.998774 4.107300 6.554534 4.561647 44 H 2.797584 5.158135 2.682904 3.643479 2.564177 45 H 4.097905 4.599054 3.786458 2.557938 3.027850 46 H 4.243017 7.410249 6.252585 2.657541 3.060027 47 H 4.430189 8.593116 6.840825 3.887163 2.515052 48 H 3.071201 7.888887 5.748348 3.758124 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818535 10.104443 7.357857 5.461417 42 H 11.090579 12.234562 13.913025 11.588415 9.506423 43 H 9.720783 11.144215 13.114240 11.544327 9.240888 44 H 6.057817 7.089694 9.035814 8.288310 6.108096 45 H 4.862738 5.513394 7.320680 6.657478 4.598196 46 H 5.800474 6.886154 8.469130 6.398763 4.061215 47 H 5.352208 6.962528 8.868292 7.552946 5.162331 48 H 6.692200 8.111068 9.929690 8.105326 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970755 4.510913 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490856 6.388989 6.052371 4.763453 4.409805 47 H 4.893702 6.871953 5.985335 4.911934 4.828103 48 H 3.557446 5.133454 4.547533 4.419072 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713447916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000461 0.000000105 2 9 0.000000322 0.000000925 0.000000534 3 9 -0.000000176 0.000000522 0.000000036 4 8 -0.000000082 0.000000007 -0.000000072 5 7 0.000000500 -0.000000130 0.000000271 6 7 0.000000513 -0.000000486 0.000000392 7 7 0.000000751 -0.000000402 0.000000483 8 7 -0.000000194 -0.000000091 -0.000000091 9 7 -0.000000455 -0.000001774 -0.000000878 10 6 0.000000672 -0.000000517 0.000000368 11 6 0.000000721 0.000000084 0.000000690 12 6 0.000000303 0.000000145 0.000000370 13 6 0.000000134 0.000000200 0.000000168 14 6 -0.000000128 0.000000491 0.000000011 15 6 -0.000000456 0.000000708 -0.000000153 16 6 -0.000000040 0.000000318 0.000000084 17 6 -0.000000109 0.000000075 -0.000000077 18 6 -0.000000152 -0.000000096 -0.000000315 19 6 -0.000000529 -0.000001512 -0.000000908 20 6 -0.000000245 -0.000000523 -0.000000335 21 6 -0.000000160 -0.000000729 -0.000000301 22 6 -0.000000192 -0.000001041 -0.000000511 23 6 -0.000000351 -0.000001184 -0.000000620 24 6 -0.000000440 -0.000000999 -0.000000592 25 6 -0.000000343 -0.000000667 -0.000000516 26 6 0.000000054 0.000000542 0.000000228 27 6 -0.000000005 0.000000404 0.000000055 28 6 -0.000000030 0.000000654 0.000000096 29 6 0.000000087 0.000000921 0.000000377 30 6 0.000000246 0.000001027 0.000000459 31 6 0.000000170 0.000000863 0.000000353 32 1 0.000000709 -0.000000874 0.000000341 33 1 0.000000726 0.000000206 0.000000676 34 1 -0.000000131 -0.000000071 -0.000000104 35 1 0.000000054 0.000000810 0.000000240 36 1 -0.000000111 0.000000051 -0.000000082 37 1 -0.000000064 -0.000000572 -0.000000218 38 1 -0.000000179 -0.000001152 -0.000000498 39 1 -0.000000542 -0.000001114 -0.000000776 40 1 -0.000000428 -0.000000532 -0.000000493 41 1 -0.000000151 0.000000180 -0.000000064 42 1 0.000000097 0.000001073 0.000000400 43 1 0.000000319 0.000001254 0.000000623 44 1 0.000000478 0.000000355 0.000000495 45 1 0.000000360 0.000000006 0.000000319 46 1 -0.000000491 0.000000485 -0.000000299 47 1 -0.000000501 0.000000831 -0.000000179 48 1 -0.000000411 0.000000867 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000032 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.91D-11 DEPred=-5.65D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.19620438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 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0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.528351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926579 6.672189 2 9 0 -1.993570 10.817258 2.821843 3 9 0 2.363523 9.382176 -0.058474 4 8 0 1.085028 8.419783 4.465491 5 7 0 1.126401 11.195074 5.090719 6 7 0 2.138384 10.916515 5.943551 7 7 0 2.709326 12.614117 4.570789 8 7 0 -0.491443 7.381723 6.489783 9 7 0 3.767697 4.254676 11.992286 10 6 0 3.059572 11.790676 5.592816 11 6 0 1.488267 12.206423 4.283112 12 6 0 -0.102283 10.427900 5.114152 13 6 0 -0.055354 9.191504 4.177611 14 6 0 -1.350362 8.337798 4.372574 15 6 0 -1.366105 7.115846 3.443466 16 6 0 -1.476988 7.878968 5.802315 17 6 0 -2.193314 7.229878 8.033592 18 6 0 -0.873918 7.013857 7.765433 19 6 0 2.984741 4.723095 11.280301 20 6 0 0.121510 6.431383 8.682717 21 6 0 -0.114415 6.372614 10.060449 22 6 0 0.817941 5.811159 10.914694 23 6 0 2.013826 5.303039 10.398442 24 6 0 2.264763 5.363738 9.025174 25 6 0 1.323244 5.924363 8.178955 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176728 9.297960 1.963406 28 6 0 1.279844 9.738289 0.655706 29 6 0 0.315426 10.527916 0.056550 30 6 0 -0.796427 10.886778 0.807900 31 6 0 -0.896778 10.445727 2.113916 32 1 0 4.015578 11.841430 6.094853 33 1 0 0.838752 12.610022 3.519917 34 1 0 0.919196 7.979461 5.321635 35 1 0 -2.207799 8.972050 4.139018 36 1 0 -2.743531 7.004401 8.934279 37 1 0 -1.027646 6.783510 10.475229 38 1 0 0.628483 5.771632 11.980926 39 1 0 3.192441 4.969932 8.626576 40 1 0 1.512517 5.966304 7.113628 41 1 0 1.953107 8.681978 2.395782 42 1 0 0.435086 10.851242 -0.970223 43 1 0 -1.586102 11.502939 0.395124 44 1 0 -0.929094 11.081859 4.838024 45 1 0 -0.242564 10.104473 6.144843 46 1 0 -0.482470 6.499389 3.616562 47 1 0 -2.255742 6.510065 3.627322 48 1 0 -1.374955 7.425218 2.397044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649285 4.234056 4.798647 0.000000 5 N 5.479512 3.876179 5.597433 2.845147 0.000000 6 N 5.970058 5.179571 6.199127 3.086728 1.352415 7 N 7.663382 5.329611 5.656420 4.499097 2.188530 8 N 2.551467 5.245290 7.418376 2.767776 4.372235 9 N 9.342498 12.663203 13.171324 9.010964 10.137909 10 C 7.248516 5.844662 6.182429 4.066031 2.084225 11 C 6.630738 4.023466 5.252790 3.812416 1.343877 12 C 4.117065 2.997206 5.824928 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994362 5.875190 2.438540 3.848911 15 C 3.698394 3.805336 5.595531 2.958520 5.056296 16 C 1.734964 4.217063 7.166450 2.939984 4.275577 17 C 1.718592 6.330207 9.533031 4.989463 5.950108 18 C 2.540229 6.337078 8.792240 4.087018 5.351443 19 C 8.188028 11.552831 12.274395 7.982233 9.146084 20 C 3.985085 7.619666 9.494326 4.760997 6.050207 21 C 4.700175 8.699627 10.843904 6.077263 7.035194 22 C 6.072747 9.922694 11.642654 6.961930 7.937277 23 C 6.758697 10.191697 11.229814 6.765845 7.979694 24 C 6.291635 9.292771 9.933290 5.614436 7.126028 25 C 4.977400 7.977489 8.994103 4.480366 6.111983 26 C 5.272503 2.370360 3.620481 2.359772 3.015002 27 C 6.427275 3.618835 2.345969 2.653306 3.658096 28 C 7.589746 4.070819 1.345819 4.036196 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142533 30 C 6.921646 2.343918 3.605512 4.796239 4.704769 31 C 5.608282 1.357258 4.059555 3.682649 3.676429 32 H 8.034969 6.918915 6.829396 4.790680 3.126245 33 H 6.814268 3.423939 5.054582 4.302658 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277199 6.219656 3.354741 4.118793 36 H 2.454006 7.243079 10.611570 6.052374 6.878304 37 H 4.423929 8.705082 11.367145 6.577061 7.286615 38 H 6.769688 10.780645 12.688323 7.981409 8.782744 39 H 7.115334 9.735545 9.776762 5.801490 7.451388 40 H 4.919009 7.365040 7.989458 3.635235 5.619722 41 H 6.570229 4.507461 2.584973 2.259647 3.776478 42 H 8.865945 4.503254 2.590041 5.990109 6.109923 43 H 7.357141 2.554438 4.505876 5.762696 5.431488 44 H 4.185139 2.295236 6.140516 3.358886 2.074062 45 H 3.535603 3.823142 6.767167 2.724134 2.043197 46 H 4.195028 4.643166 5.469555 2.620236 5.177940 47 H 3.434891 4.389697 6.570519 3.938311 5.960682 48 H 4.593034 3.474057 4.882159 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426928 0.000000 9 N 9.144504 11.228492 7.628647 0.000000 10 C 1.317482 1.358406 5.731765 9.911910 0.000000 11 C 2.200812 1.319075 5.662719 11.307407 2.087384 12 C 2.438696 3.602768 3.364967 10.019690 3.476148 13 C 3.302529 4.417276 2.968437 10.002857 4.296657 14 C 4.614011 5.899768 2.476771 10.046215 5.732266 15 C 5.742557 6.936208 3.180530 10.374225 6.786778 16 C 4.724146 6.439217 1.300447 8.885829 5.993807 17 C 6.059964 8.063306 2.302774 7.749629 7.372318 18 C 5.255850 7.376199 1.381629 6.857402 6.558248 19 C 8.219225 10.361546 6.488546 1.157307 9.072143 20 C 5.629140 7.863265 2.467351 5.383863 6.848483 21 C 6.532304 8.778738 3.729626 4.825811 7.706448 22 C 7.247102 9.492244 4.874525 3.504983 8.312756 23 C 7.167474 9.375346 5.086739 2.591422 8.141072 24 C 6.351826 8.520984 4.254074 3.506079 7.329279 25 C 5.530196 7.726117 2.875811 4.827494 6.642031 26 C 4.028882 4.377160 4.428327 11.341597 4.662739 27 C 4.402960 4.488229 5.190650 11.520689 4.788669 28 C 5.485127 5.063762 6.536613 12.836568 5.635138 29 C 6.175028 5.519180 7.206667 13.918819 6.306753 30 C 5.915142 5.425250 6.682980 13.780657 6.211375 31 C 4.909170 4.872589 5.357296 12.556617 5.437310 32 H 2.098146 2.150840 6.352810 9.612492 1.081002 33 H 3.229708 2.145553 6.158298 12.254452 3.146472 34 H 3.240290 5.024775 1.926594 8.153869 4.379510 35 H 5.091816 6.134264 3.316792 10.937733 6.148445 36 H 6.934132 8.957824 3.345121 7.701201 8.231027 37 H 6.902288 9.100734 4.065606 5.629546 8.100310 38 H 8.074622 10.298526 5.830890 3.486539 9.107526 39 H 6.608441 8.666970 4.894243 3.488627 7.466183 40 H 5.124975 7.217464 2.531492 5.640640 6.215267 41 H 4.196921 4.556779 4.942402 10.723183 4.594485 42 H 7.120798 6.243614 8.279354 14.921382 7.130494 43 H 6.708258 6.092749 7.438250 14.686546 6.977182 44 H 3.264805 3.956935 4.075641 10.947774 4.120873 45 H 2.523658 4.182059 2.755774 9.192112 3.748616 46 H 5.638683 6.963333 3.005659 9.656884 6.667035 47 H 6.640035 7.924739 3.473647 10.551836 7.746004 48 H 6.091832 6.952064 4.187242 11.338778 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506891 2.481697 17 C 7.237827 4.808626 4.825706 3.916773 4.665462 18 C 6.683504 4.390946 4.276057 3.673053 4.351098 19 C 10.353758 8.949632 8.925080 8.920532 9.277451 20 C 7.387533 5.362545 5.286353 4.937425 5.489193 21 C 8.365379 6.396199 6.523605 6.143407 6.775219 22 C 9.237241 7.470435 7.587994 7.340625 7.892497 23 C 9.237434 7.659363 7.622362 7.539139 7.942411 24 C 8.361366 6.822370 6.598000 6.600064 6.885387 25 C 7.393856 5.630896 5.346541 5.240361 5.574683 26 C 3.312231 2.515428 1.525467 2.537261 2.998428 27 C 3.733263 3.583271 2.536151 3.621075 3.663086 28 C 4.392403 4.718430 3.805988 4.763871 4.652941 29 C 4.696463 5.075807 4.348174 5.118548 5.093228 30 C 4.363300 4.385910 3.844229 4.417131 4.635804 31 C 3.673405 3.103700 2.557324 3.122601 3.616086 32 H 3.130963 4.462805 5.222108 6.635887 7.636984 33 H 1.080384 2.861606 3.594197 4.875566 5.920575 34 H 4.389713 2.661075 1.930695 2.485964 3.081550 35 H 4.913536 2.739267 2.163947 1.091797 2.153540 36 H 8.161036 5.769741 5.885202 4.952577 5.662045 37 H 8.606981 6.548208 6.812032 6.305740 7.047744 38 H 10.069861 8.328712 8.547215 8.269707 8.869809 39 H 8.610267 7.278855 6.939966 7.076448 7.228410 40 H 6.852116 5.148914 4.634687 4.618814 4.803957 41 H 4.024898 3.829152 2.732846 3.865110 3.816750 42 H 5.526593 6.122712 5.430972 6.168526 6.056247 43 H 5.006304 5.062277 4.689683 5.088595 5.346716 44 H 2.723272 1.089737 2.184722 2.814957 4.226705 45 H 3.298487 1.089316 2.176824 2.736658 4.182305 46 H 6.074400 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027355 2.501027 3.716680 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434115 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292232 6.769295 27 C 4.877804 7.244398 6.563978 10.535789 7.381050 28 C 6.127380 8.531598 7.912613 11.871852 8.758440 29 C 6.575978 8.989106 8.555118 12.914867 9.551437 30 C 5.869776 8.217958 7.963215 12.726327 9.094278 31 C 4.530914 6.860412 6.611951 11.482043 7.765372 32 H 6.779009 7.973422 7.071314 8.866915 7.150483 33 H 5.740633 7.649355 7.230126 11.270868 8.083596 34 H 2.445986 4.195748 3.181164 7.097612 3.785462 35 H 2.120253 4.266507 4.331818 9.798674 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820587 2.742192 2.723910 4.581779 2.158159 38 H 6.859235 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673262 3.401412 40 H 3.783512 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293478 9.781192 6.924268 42 H 7.639223 10.054425 9.630717 13.933064 10.621334 43 H 6.510206 8.773480 8.659129 13.614182 9.865131 44 H 3.389477 5.162137 5.012127 9.861791 6.124733 45 H 2.567878 3.954250 3.546382 8.108493 4.479391 46 H 2.769444 4.792781 4.198933 8.597073 5.102484 47 H 2.685321 4.465115 4.391721 9.445847 5.586998 48 H 3.436884 5.698995 5.407389 10.257713 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073292 9.029010 7.928264 6.721067 27 C 8.705562 9.613120 9.370697 8.156623 7.073590 28 C 10.085679 10.994660 10.729915 9.494986 8.434880 29 C 10.841093 11.849034 11.710620 10.531138 9.390520 30 C 10.317582 11.424333 11.447889 10.363322 9.135153 31 C 8.963801 10.093224 10.176061 9.142616 7.883903 32 H 7.917749 8.355831 8.079508 7.322064 6.826699 33 H 9.088034 10.045282 10.103807 9.211406 8.163297 34 H 5.109469 5.999508 5.842552 4.729562 3.542734 35 H 6.797255 8.065737 8.394292 7.543092 6.170717 36 H 2.929107 4.246170 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061019 8.686972 7.420020 6.437878 42 H 11.917878 12.915118 12.748393 11.548523 10.429306 43 H 11.041042 12.199882 12.307095 11.269281 10.008637 44 H 7.079154 8.231545 8.542470 7.773664 6.544816 45 H 5.410653 6.504513 6.799865 6.087492 4.905373 46 H 6.455634 7.444962 7.325069 6.171715 4.940313 47 H 6.781542 7.939886 8.095319 7.133431 5.819756 48 H 7.837392 8.942278 8.944822 7.837688 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621136 6.441411 7.202607 7.212394 33 H 3.159434 3.675148 4.079843 4.074794 3.605331 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036648 4.988410 5.045188 4.093226 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332938 9.145100 10.510864 11.152277 10.504643 38 H 10.048681 10.634203 12.017456 12.841767 12.370594 39 H 8.152586 8.197119 9.483144 10.611962 10.585453 40 H 5.907105 6.143083 7.482430 8.487855 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737684 3.984998 4.916948 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319677 3.649365 4.728942 5.435012 5.218844 47 H 4.008403 4.724703 5.634918 5.958560 5.406881 48 H 2.672289 3.194728 3.928169 4.238164 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475113 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010015 4.969382 0.000000 35 H 2.826930 7.126644 4.785352 3.487393 0.000000 36 H 7.859425 8.783209 8.577357 5.236173 5.210872 37 H 9.129102 8.378804 9.263264 5.637377 6.806617 38 H 11.024131 9.108277 10.881014 7.021765 8.932116 39 H 9.440380 7.369169 9.486242 5.014732 8.081937 40 H 7.132114 6.466863 7.583384 2.759723 5.632367 41 H 3.363347 5.283848 4.234973 3.181685 4.520636 42 H 3.383818 7.982212 4.839175 6.933179 6.051491 43 H 2.132395 7.998769 4.107295 6.554534 4.561649 44 H 2.797583 5.158135 2.682903 3.643477 2.564174 45 H 4.097904 4.599054 3.786458 2.557935 3.027848 46 H 4.243015 7.410247 6.252584 2.657547 3.060027 47 H 4.430193 8.593115 6.840826 3.887165 2.515055 48 H 3.071203 7.888889 5.748350 3.758131 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.708743 2.456376 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818534 10.104441 7.357855 5.461417 42 H 11.090580 12.234558 13.913019 11.588415 9.506426 43 H 9.720784 11.144209 13.114231 11.544325 9.240890 44 H 6.057818 7.089683 9.035796 8.288294 6.108088 45 H 4.862739 5.513383 7.320662 6.657459 4.598184 46 H 5.800478 6.886164 8.469145 6.398784 4.061234 47 H 5.352205 6.962530 8.868300 7.552963 5.162343 48 H 6.692199 8.111072 9.929698 8.105344 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475607 5.970754 4.510912 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490850 6.388986 6.052369 4.763451 4.409806 47 H 4.893701 6.871957 5.985341 4.911934 4.828102 48 H 3.557449 5.133457 4.547534 4.419071 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724470 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4718047875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000018 -0.000005 0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1300 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1365 733. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000000444 0.000000065 2 9 0.000000308 0.000000894 0.000000497 3 9 -0.000000092 0.000000543 0.000000014 4 8 -0.000000108 -0.000000003 -0.000000067 5 7 0.000000511 -0.000000096 0.000000502 6 7 0.000000523 -0.000000385 0.000000207 7 7 0.000000833 -0.000000195 0.000000650 8 7 -0.000000154 0.000000061 -0.000000139 9 7 -0.000000608 -0.000001862 -0.000001053 10 6 0.000000641 -0.000000648 0.000000442 11 6 0.000000684 -0.000000227 0.000000468 12 6 0.000000379 0.000000133 0.000000385 13 6 0.000000099 0.000000373 0.000000127 14 6 -0.000000108 0.000000453 0.000000101 15 6 -0.000000410 0.000000736 -0.000000134 16 6 -0.000000263 0.000000336 -0.000000149 17 6 -0.000000104 0.000000162 -0.000000070 18 6 -0.000000188 -0.000000235 -0.000000034 19 6 -0.000000115 -0.000001624 -0.000000479 20 6 -0.000000200 -0.000000453 -0.000000344 21 6 -0.000000193 -0.000000649 -0.000000425 22 6 -0.000000363 -0.000000955 -0.000000442 23 6 -0.000000471 -0.000001158 -0.000000741 24 6 -0.000000435 -0.000000990 -0.000000833 25 6 -0.000000385 -0.000000616 -0.000000472 26 6 0.000000077 0.000000510 0.000000175 27 6 -0.000000066 0.000000470 0.000000109 28 6 -0.000000042 0.000000588 0.000000244 29 6 0.000000093 0.000000923 0.000000274 30 6 0.000000162 0.000001001 0.000000469 31 6 0.000000217 0.000000766 0.000000478 32 1 0.000000706 -0.000000817 0.000000365 33 1 0.000000700 0.000000241 0.000000610 34 1 -0.000000103 -0.000000087 -0.000000114 35 1 0.000000013 0.000000748 0.000000216 36 1 -0.000000098 0.000000019 -0.000000087 37 1 -0.000000044 -0.000000592 -0.000000209 38 1 -0.000000176 -0.000001200 -0.000000450 39 1 -0.000000526 -0.000001166 -0.000000766 40 1 -0.000000423 -0.000000540 -0.000000498 41 1 -0.000000139 0.000000237 -0.000000068 42 1 0.000000096 0.000001071 0.000000376 43 1 0.000000288 0.000001237 0.000000605 44 1 0.000000486 0.000000354 0.000000495 45 1 0.000000362 0.000000035 0.000000280 46 1 -0.000000517 0.000000473 -0.000000300 47 1 -0.000000513 0.000000829 -0.000000197 48 1 -0.000000403 0.000000860 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000077 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.50D-11 DEPred=-3.53D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.50268678D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.610611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977355 7.926626 6.672212 2 9 0 -1.993583 10.817229 2.821818 3 9 0 2.363547 9.382176 -0.058459 4 8 0 1.085036 8.419811 4.465509 5 7 0 1.126383 11.195108 5.090708 6 7 0 2.138361 10.916570 5.943553 7 7 0 2.709301 12.614158 4.570773 8 7 0 -0.491435 7.381735 6.489793 9 7 0 3.767668 4.254563 11.992257 10 6 0 3.059544 11.790734 5.592815 11 6 0 1.488249 12.206449 4.283088 12 6 0 -0.102295 10.427925 5.114141 13 6 0 -0.055351 9.191519 4.177615 14 6 0 -1.350353 8.337804 4.372583 15 6 0 -1.366082 7.115842 3.443488 16 6 0 -1.476978 7.878988 5.802328 17 6 0 -2.193298 7.229923 8.033614 18 6 0 -0.873907 7.013880 7.765448 19 6 0 2.984721 4.723012 11.280282 20 6 0 0.121517 6.431387 8.682724 21 6 0 -0.114400 6.372619 10.060458 22 6 0 0.817948 5.811138 10.914694 23 6 0 2.013816 5.302988 10.398432 24 6 0 2.264746 5.363688 9.025162 25 6 0 1.323235 5.924340 8.178952 26 6 0 0.067498 9.650292 2.727966 27 6 0 1.176742 9.297967 1.963415 28 6 0 1.279858 9.738280 0.655710 29 6 0 0.315430 10.527884 0.056539 30 6 0 -0.796432 10.886740 0.807879 31 6 0 -0.896783 10.445704 2.113901 32 1 0 4.015545 11.841505 6.094861 33 1 0 0.838737 12.610031 3.519881 34 1 0 0.919202 7.979489 5.321652 35 1 0 -2.207794 8.972046 4.139017 36 1 0 -2.743513 7.004455 8.934305 37 1 0 -1.027619 6.783535 10.475245 38 1 0 0.628496 5.771610 11.980927 39 1 0 3.192410 4.969858 8.626556 40 1 0 1.512501 5.966279 7.113624 41 1 0 1.953128 8.682003 2.395803 42 1 0 0.435091 10.851198 -0.970238 43 1 0 -1.586114 11.502882 0.395091 44 1 0 -0.929110 11.081875 4.837999 45 1 0 -0.242581 10.104510 6.144836 46 1 0 -0.482443 6.499394 3.616594 47 1 0 -2.255715 6.510056 3.627347 48 1 0 -1.374931 7.425203 2.397063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914156 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649278 4.234056 4.798647 0.000000 5 N 5.479488 3.876190 5.597429 2.845147 0.000000 6 N 5.970030 5.179581 6.199130 3.086732 1.352415 7 N 7.663358 5.329626 5.656416 4.499096 2.188530 8 N 2.551466 5.245294 7.418375 2.767777 4.372252 9 N 9.342498 12.663237 13.171322 9.010980 10.137995 10 C 7.248488 5.844676 6.182431 4.066033 2.084225 11 C 6.630717 4.023481 5.252779 3.812411 1.343877 12 C 4.117044 2.997211 5.824925 2.421364 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994356 5.875193 2.438541 3.848911 15 C 3.698409 3.805325 5.595537 2.958521 5.056296 16 C 1.734963 4.217059 7.166452 2.939982 4.275576 17 C 1.718592 6.330204 9.533031 4.989457 5.950099 18 C 2.540229 6.337083 8.792238 4.087016 5.351454 19 C 8.188028 11.552861 12.274392 7.982246 9.146162 20 C 3.985085 7.619677 9.494321 4.760999 6.050238 21 C 4.700177 8.699644 10.843898 6.077261 7.035223 22 C 6.072748 9.922717 11.642649 6.961933 7.937322 23 C 6.758696 10.191721 11.229810 6.765855 7.979758 24 C 6.291633 9.292791 9.933286 5.614450 7.126098 25 C 4.977398 7.977502 8.994099 4.480377 6.112038 26 C 5.272498 2.370360 3.620481 2.359772 3.015003 27 C 6.427274 3.618836 2.345969 2.653307 3.658093 28 C 7.589746 4.070819 1.345819 4.036196 4.670665 29 C 7.834290 3.614143 2.349607 4.947250 5.142538 30 C 6.921640 2.343918 3.605512 4.796239 4.704778 31 C 5.608274 1.357258 4.059555 3.682650 3.676437 32 H 8.034940 6.918929 6.829403 4.790685 3.126245 33 H 6.814251 3.423955 5.054563 4.302652 2.133598 34 H 4.124313 4.773495 5.744498 0.976916 3.230552 35 H 2.846436 2.277192 6.219660 3.354741 4.118793 36 H 2.454006 7.243076 10.611570 6.052368 6.878292 37 H 4.423934 8.705098 11.367139 6.577054 7.286628 38 H 6.769691 10.780671 12.688318 7.981411 8.782787 39 H 7.115331 9.735567 9.776760 5.801510 7.451472 40 H 4.919005 7.365049 7.989455 3.635252 5.619781 41 H 6.570230 4.507461 2.584973 2.259648 3.776469 42 H 8.865943 4.503254 2.590041 5.990110 6.109929 43 H 7.357133 2.554438 4.505876 5.762696 5.431499 44 H 4.185121 2.295241 6.140510 3.358886 2.074062 45 H 3.535575 3.823143 6.767166 2.724136 2.043197 46 H 4.195042 4.643157 5.469561 2.620238 5.177940 47 H 3.434915 4.389684 6.570526 3.938312 5.960682 48 H 4.593047 3.474044 4.882166 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439512 6.426943 0.000000 9 N 9.144605 11.228598 7.628648 0.000000 10 C 1.317482 1.358406 5.731780 9.912022 0.000000 11 C 2.200812 1.319075 5.662734 11.307498 2.087384 12 C 2.438696 3.602768 3.364985 10.019756 3.476148 13 C 3.302531 4.417277 2.968443 10.002882 4.296660 14 C 4.614012 5.899769 2.476770 10.046215 5.732267 15 C 5.742559 6.936210 3.180516 10.374188 6.786781 16 C 4.724143 6.439216 1.300447 8.885831 5.993804 17 C 6.059950 8.063295 2.302774 7.749628 7.372303 18 C 5.255859 7.376208 1.381629 6.857403 6.558255 19 C 8.219316 10.361639 6.488547 1.157307 9.072242 20 C 5.629173 7.863296 2.467350 5.383864 6.848514 21 C 6.532330 8.778766 3.729627 4.825812 7.706473 22 C 7.247149 9.492293 4.874526 3.504985 8.312805 23 C 7.167549 9.375420 5.086740 2.591423 8.141152 24 C 6.351912 8.521064 4.254074 3.506079 7.329369 25 C 5.530263 7.726177 2.875811 4.827494 6.642098 26 C 4.028887 4.377164 4.428330 11.341616 4.662745 27 C 4.402963 4.488227 5.190651 11.520698 4.788671 28 C 5.485132 5.063763 6.536613 12.836575 5.635144 29 C 6.175037 5.519191 7.206667 13.918832 6.306766 30 C 5.915154 5.425266 6.682981 13.780678 6.211390 31 C 4.909180 4.872602 5.357299 12.556642 5.437322 32 H 2.098147 2.150840 6.352825 9.612618 1.081002 33 H 3.229708 2.145553 6.158312 12.254535 3.146472 34 H 3.240301 5.024782 1.926593 8.153883 4.379519 35 H 5.091816 6.134266 3.316794 10.937741 6.148446 36 H 6.934114 8.957810 3.345121 7.701198 8.231009 37 H 6.902293 9.100744 4.065608 5.629548 8.100314 38 H 8.074664 10.298573 5.830892 3.486540 9.107570 39 H 6.608548 8.667070 4.894243 3.488626 7.466297 40 H 5.125051 7.217529 2.531490 5.640640 6.215343 41 H 4.196918 4.556768 4.942402 10.723186 4.594480 42 H 7.120808 6.243626 8.279353 14.921393 7.130508 43 H 6.708272 6.092770 7.438250 14.686571 6.977201 44 H 3.264805 3.956935 4.075661 10.947845 4.120872 45 H 2.523657 4.182059 2.755799 9.192188 3.748615 46 H 5.638687 6.963334 3.005641 9.656834 6.667038 47 H 6.640036 7.924740 3.473630 10.551783 7.746006 48 H 6.091835 6.952066 4.187230 11.338741 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976649 2.526550 1.506890 2.481696 17 C 7.237820 4.808621 4.825703 3.916773 4.665465 18 C 6.683515 4.390959 4.276060 3.673052 4.351088 19 C 10.353838 8.949692 8.925103 8.920532 9.277417 20 C 7.387563 5.362574 5.286362 4.937423 5.489174 21 C 8.365408 6.396226 6.523613 6.143407 6.775203 22 C 9.237288 7.470474 7.588008 7.340626 7.892475 23 C 9.237500 7.659415 7.622380 7.539137 7.942380 24 C 8.361434 6.822424 6.598019 6.600061 6.885350 25 C 7.393908 5.630940 5.346556 5.240356 5.574651 26 C 3.312231 2.515428 1.525467 2.537261 2.998427 27 C 3.733254 3.583268 2.536151 3.621078 3.663091 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696467 5.075808 4.348174 5.118547 5.093225 30 C 4.363310 4.385913 3.844229 4.417128 4.635796 31 C 3.673414 3.103702 2.557324 3.122597 3.616079 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594194 4.875565 5.920572 34 H 4.389717 2.661082 1.930696 2.485961 3.081544 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161027 5.769734 5.885199 4.952577 5.662048 37 H 8.606997 6.548225 6.812036 6.305743 7.047737 38 H 10.069908 8.328750 8.547228 8.269710 8.869790 39 H 8.610349 7.278917 6.939989 7.076443 7.228367 40 H 6.852170 5.148960 4.634704 4.618806 4.803919 41 H 4.024881 3.829147 2.732846 3.865116 3.816761 42 H 5.526598 6.122713 5.430973 6.168525 6.056244 43 H 5.006320 5.062281 4.689683 5.088590 5.346705 44 H 2.723273 1.089737 2.184721 2.814957 4.226703 45 H 3.298488 1.089316 2.176825 2.736657 4.182305 46 H 6.074398 4.221435 2.782928 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226558 0.000000 21 C 4.717778 3.027356 2.501027 3.716682 1.399021 22 C 5.973188 4.402405 3.771832 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933574 3.763131 2.452426 2.418817 25 C 4.160551 3.753888 2.487070 3.717791 1.398217 26 C 3.869707 6.254542 5.763084 10.292249 6.769300 27 C 4.877805 7.244397 6.563977 10.535796 7.381050 28 C 6.127380 8.531596 7.912612 11.871857 8.758439 29 C 6.575977 8.989104 8.555117 12.914877 9.551438 30 C 5.869774 8.217956 7.963216 12.726346 9.094283 31 C 4.530911 6.860409 6.611953 11.482065 7.765379 32 H 6.779006 7.973405 7.071320 8.867025 7.150515 33 H 5.740633 7.649352 7.230138 11.270942 8.083625 34 H 2.445982 4.195741 3.181160 7.097625 3.785463 35 H 2.120253 4.266508 4.331820 9.798681 5.703149 36 H 3.489727 1.079266 2.204936 6.597064 2.932592 37 H 4.820590 2.742194 2.723910 4.581780 2.158159 38 H 6.859238 5.066604 4.644428 2.672500 3.401540 39 H 6.184050 5.870717 4.631897 2.673262 3.401413 40 H 3.783508 4.021955 2.686501 4.590663 2.147846 41 H 4.900497 7.147468 6.293476 9.781194 6.924265 42 H 7.639221 10.054423 9.630716 13.933073 10.621334 43 H 6.510203 8.773477 8.659130 13.614204 9.865137 44 H 3.389480 5.162137 5.012143 9.861856 6.124766 45 H 2.567878 3.954242 3.546400 8.108564 4.479428 46 H 2.769443 4.792782 4.198920 8.597027 5.102457 47 H 2.685321 4.465120 4.391710 9.445798 5.586973 48 H 3.436883 5.698997 5.407381 10.257679 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073302 9.029023 7.928276 6.721075 27 C 8.705562 9.613121 9.370701 8.156627 7.073593 28 C 10.085678 10.994660 10.729917 9.494987 8.434880 29 C 10.841097 11.849040 11.710627 10.531142 9.390521 30 C 10.317590 11.424345 11.447902 10.363332 9.135159 31 C 8.963811 10.093239 10.176078 9.142630 7.883912 32 H 7.917772 8.355881 8.079594 7.322164 6.826772 33 H 9.088065 10.045329 10.103867 9.211466 8.163341 34 H 5.109466 5.999510 5.842562 4.729577 3.542746 35 H 6.797263 8.065745 8.394298 7.543094 6.170717 36 H 2.929108 4.246169 5.260307 5.270960 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267699 9.061015 8.686972 7.420022 6.437879 42 H 11.917880 12.915123 12.748398 11.548525 10.429306 43 H 11.041053 12.199898 12.307112 11.269293 10.008643 44 H 7.079189 8.231591 8.542526 7.773719 6.544860 45 H 5.410688 6.504561 6.799928 6.087558 4.905429 46 H 6.455611 7.444930 7.325027 6.171668 4.940271 47 H 6.781522 7.939857 8.095276 7.133382 5.819713 48 H 7.837378 8.942257 8.944792 7.837652 6.554612 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632448 5.621142 6.441421 7.202624 7.212411 33 H 3.159429 3.675132 4.079830 4.074791 3.605338 34 H 3.200655 3.616969 4.999443 5.880499 5.636457 35 H 2.761891 4.036651 4.988412 5.045188 4.093224 36 H 7.308959 8.319970 9.601898 10.029278 9.214231 37 H 8.332942 9.145098 10.510863 11.152281 10.504652 38 H 10.048691 10.634205 12.017457 12.841775 12.370609 39 H 8.152601 8.197127 9.483147 10.611968 10.585464 40 H 5.907113 6.143088 7.482430 8.487854 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916943 4.971735 4.037023 45 H 3.460847 4.488793 5.708103 6.128457 5.422337 46 H 3.319677 3.649370 4.728945 5.435009 5.218838 47 H 4.008403 4.724709 5.634921 5.958557 5.406872 48 H 2.672288 3.194734 3.928172 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010026 4.969383 0.000000 35 H 2.826927 7.126645 4.785354 3.487391 0.000000 36 H 7.859423 8.783186 8.577353 5.236166 5.210872 37 H 9.129112 8.378803 9.263284 5.637370 6.806627 38 H 11.024148 9.108321 10.881061 7.021765 8.932126 39 H 9.440395 7.369299 9.486313 5.014753 8.081937 40 H 7.132119 6.466946 7.583428 2.759743 5.632363 41 H 3.363347 5.283847 4.234952 3.181685 4.520641 42 H 3.383818 7.982230 4.839173 6.933178 6.051491 43 H 2.132395 7.998789 4.107310 6.554533 4.561645 44 H 2.797583 5.158134 2.682905 3.643483 2.564174 45 H 4.097906 4.599053 3.786459 2.557945 3.027845 46 H 4.243009 7.410253 6.252579 2.657539 3.060027 47 H 4.430186 8.593118 6.840824 3.887159 2.515054 48 H 3.071194 7.888895 5.748346 3.758125 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818527 10.104437 7.357861 5.461423 42 H 11.090578 12.234562 13.913027 11.588418 9.506423 43 H 9.720782 11.144221 13.114251 11.544337 9.240891 44 H 6.057816 7.089709 9.035843 8.288355 6.108130 45 H 4.862730 5.513403 7.320708 6.657533 4.598241 46 H 5.800480 6.886149 8.469116 6.398730 4.061186 47 H 5.352213 6.962523 8.868274 7.552905 5.162293 48 H 6.692203 8.111066 9.929680 8.105301 5.719412 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970752 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490862 6.388982 6.052360 4.763451 4.409807 47 H 4.893712 6.871953 5.985328 4.911933 4.828101 48 H 3.557461 5.133453 4.547522 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724466 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4705583893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000040 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1365 733. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000420 0.000000058 2 9 0.000000281 0.000000973 0.000000534 3 9 -0.000000161 0.000000528 0.000000044 4 8 -0.000000134 0.000000143 -0.000000106 5 7 0.000000538 -0.000000441 0.000000461 6 7 0.000000437 -0.000000446 0.000000283 7 7 0.000001031 -0.000000530 0.000000524 8 7 -0.000000170 -0.000000077 -0.000000208 9 7 -0.000000353 -0.000001796 -0.000000801 10 6 0.000000603 -0.000000350 0.000000379 11 6 0.000000527 0.000000251 0.000000640 12 6 0.000000390 0.000000234 0.000000318 13 6 0.000000054 0.000000147 0.000000069 14 6 -0.000000091 0.000000615 0.000000064 15 6 -0.000000447 0.000000635 -0.000000172 16 6 -0.000000083 0.000000353 0.000000030 17 6 -0.000000019 -0.000000055 -0.000000118 18 6 -0.000000166 -0.000000100 -0.000000042 19 6 -0.000000700 -0.000001464 -0.000001051 20 6 -0.000000298 -0.000000547 -0.000000435 21 6 -0.000000111 -0.000000744 -0.000000304 22 6 -0.000000226 -0.000001064 -0.000000483 23 6 -0.000000293 -0.000001178 -0.000000642 24 6 -0.000000419 -0.000001042 -0.000000533 25 6 -0.000000449 -0.000000652 -0.000000468 26 6 0.000000176 0.000000512 0.000000157 27 6 -0.000000180 0.000000442 0.000000181 28 6 0.000000004 0.000000628 0.000000102 29 6 0.000000130 0.000000919 0.000000390 30 6 0.000000154 0.000001045 0.000000514 31 6 0.000000319 0.000000781 0.000000360 32 1 0.000000681 -0.000000907 0.000000327 33 1 0.000000681 0.000000235 0.000000652 34 1 -0.000000094 -0.000000143 -0.000000114 35 1 0.000000067 0.000000729 0.000000266 36 1 -0.000000133 0.000000082 -0.000000056 37 1 -0.000000066 -0.000000545 -0.000000211 38 1 -0.000000168 -0.000001133 -0.000000518 39 1 -0.000000549 -0.000001068 -0.000000763 40 1 -0.000000397 -0.000000486 -0.000000511 41 1 -0.000000163 0.000000162 -0.000000086 42 1 0.000000108 0.000001081 0.000000366 43 1 0.000000321 0.000001267 0.000000607 44 1 0.000000502 0.000000369 0.000000552 45 1 0.000000374 -0.000000015 0.000000281 46 1 -0.000000510 0.000000496 -0.000000290 47 1 -0.000000490 0.000000850 -0.000000184 48 1 -0.000000414 0.000000885 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000060 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.14D-11 DEPred=-2.61D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.20093563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 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D29 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14102 D30 0.92206 -0.00000 0.00000 0.00000 0.00000 0.92206 D31 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D32 -1.12699 0.00000 0.00000 0.00000 0.00000 -1.12699 D33 3.04867 -0.00000 0.00000 0.00000 0.00000 3.04867 D34 -1.11886 -0.00000 0.00000 0.00000 0.00000 -1.11886 D35 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D36 -1.14409 0.00000 0.00000 0.00000 0.00000 -1.14409 D37 0.97157 -0.00000 0.00000 0.00000 0.00000 0.97157 D38 3.09003 0.00000 0.00000 0.00000 0.00000 3.09004 D39 -1.05287 0.00000 0.00000 -0.00000 -0.00000 -1.05287 D40 1.07699 0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D42 3.12002 0.00000 0.00000 -0.00000 -0.00000 3.12001 D43 -1.03331 0.00000 0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 0.00000 0.00000 -0.00000 -0.00000 1.03204 D45 1.00999 0.00000 0.00000 -0.00000 -0.00000 1.00999 D46 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D47 -1.07798 0.00000 0.00000 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0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000029 0.000004 NO Predicted change in Energy=-1.535623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926585 6.672194 2 9 0 -1.993574 10.817249 2.821833 3 9 0 2.363534 9.382177 -0.058466 4 8 0 1.085027 8.419789 4.465495 5 7 0 1.126396 11.195081 5.090718 6 7 0 2.138376 10.916527 5.943555 7 7 0 2.709322 12.614124 4.570789 8 7 0 -0.491442 7.381727 6.489785 9 7 0 3.767693 4.254648 11.992276 10 6 0 3.059564 11.790688 5.592821 11 6 0 1.488264 12.206428 4.283108 12 6 0 -0.102287 10.427906 5.114148 13 6 0 -0.055355 9.191507 4.177612 14 6 0 -1.350363 8.337801 4.372576 15 6 0 -1.366106 7.115847 3.443470 16 6 0 -1.476987 7.878972 5.802318 17 6 0 -2.193311 7.229885 8.033597 18 6 0 -0.873916 7.013863 7.765437 19 6 0 2.984738 4.723076 11.280294 20 6 0 0.121513 6.431386 8.682719 21 6 0 -0.114408 6.372618 10.060452 22 6 0 0.817946 5.811158 10.914694 23 6 0 2.013826 5.303028 10.398438 24 6 0 2.264760 5.363727 9.025169 25 6 0 1.323242 5.924359 8.178954 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176732 9.297961 1.963410 28 6 0 1.279851 9.738286 0.655709 29 6 0 0.315430 10.527907 0.056547 30 6 0 -0.796426 10.886767 0.807893 31 6 0 -0.896779 10.445720 2.113911 32 1 0 4.015568 11.841445 6.094863 33 1 0 0.838752 12.610022 3.519908 34 1 0 0.919195 7.979468 5.321640 35 1 0 -2.207799 8.972051 4.139020 36 1 0 -2.743527 7.004409 8.934285 37 1 0 -1.027636 6.783521 10.475234 38 1 0 0.628491 5.771632 11.980926 39 1 0 3.192433 4.969914 8.626568 40 1 0 1.512513 5.966299 7.113626 41 1 0 1.953113 8.681985 2.395790 42 1 0 0.435092 10.851230 -0.970227 43 1 0 -1.586103 11.502922 0.395112 44 1 0 -0.929098 11.081864 4.838016 45 1 0 -0.242572 10.104482 6.144840 46 1 0 -0.482468 6.499393 3.616564 47 1 0 -2.255740 6.510064 3.627329 48 1 0 -1.374960 7.425219 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798645 0.000000 5 N 5.479509 3.876185 5.597430 2.845146 0.000000 6 N 5.970052 5.179577 6.199127 3.086730 1.352415 7 N 7.663380 5.329619 5.656416 4.499096 2.188530 8 N 2.551466 5.245292 7.418374 2.767775 4.372236 9 N 9.342498 12.663212 13.171317 9.010966 10.137927 10 C 7.248511 5.844669 6.182428 4.066032 2.084225 11 C 6.630737 4.023474 5.252785 3.812414 1.343877 12 C 4.117064 2.997209 5.824926 2.421364 1.448713 13 C 4.044890 2.870169 4.881775 1.406733 2.498921 14 C 2.846839 2.994360 5.875192 2.438541 3.848910 15 C 3.698395 3.805329 5.595536 2.958522 5.056297 16 C 1.734964 4.217064 7.166451 2.939982 4.275576 17 C 1.718592 6.330210 9.533031 4.989461 5.950106 18 C 2.540229 6.337082 8.792238 4.087016 5.351444 19 C 8.188027 11.552840 12.274388 7.982235 9.146100 20 C 3.985085 7.619670 9.494321 4.760996 6.050210 21 C 4.700176 8.699632 10.843898 6.077260 7.035197 22 C 6.072747 9.922701 11.642648 6.961928 7.937283 23 C 6.758696 10.191704 11.229808 6.765846 7.979706 24 C 6.291634 9.292776 9.933284 5.614438 7.126041 25 C 4.977399 7.977492 8.994098 4.480367 6.111993 26 C 5.272504 2.370360 3.620481 2.359771 3.015003 27 C 6.427276 3.618835 2.345969 2.653305 3.658094 28 C 7.589748 4.070819 1.345819 4.036194 4.670664 29 C 7.834295 3.614143 2.349607 4.947248 5.142534 30 C 6.921648 2.343918 3.605512 4.796238 4.704773 31 C 5.608283 1.357258 4.059555 3.682649 3.676433 32 H 8.034962 6.918922 6.829397 4.790682 3.126245 33 H 6.814270 3.423947 5.054572 4.302655 2.133599 34 H 4.124320 4.773496 5.744497 0.976916 3.230545 35 H 2.846438 2.277198 6.219661 3.354741 4.118792 36 H 2.454006 7.243082 10.611570 6.052372 6.878302 37 H 4.423932 8.705087 11.367140 6.577057 7.286613 38 H 6.769690 10.780652 12.688316 7.981407 8.782749 39 H 7.115332 9.735551 9.776756 5.801493 7.451406 40 H 4.919007 7.365042 7.989453 3.635237 5.619733 41 H 6.570229 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990108 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431494 44 H 4.185142 2.295239 6.140513 3.358886 2.074062 45 H 3.535599 3.823143 6.767165 2.724135 2.043196 46 H 4.195030 4.643158 5.469554 2.620238 5.177939 47 H 3.434891 4.389692 6.570526 3.938312 5.960682 48 H 4.593033 3.474046 4.882169 3.364399 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426928 0.000000 9 N 9.144524 11.228511 7.628647 0.000000 10 C 1.317482 1.358406 5.731764 9.911930 0.000000 11 C 2.200812 1.319075 5.662720 11.307425 2.087384 12 C 2.438696 3.602768 3.364970 10.019706 3.476148 13 C 3.302530 4.417277 2.968437 10.002862 4.296659 14 C 4.614011 5.899768 2.476771 10.046215 5.732266 15 C 5.742559 6.936210 3.180529 10.374219 6.786781 16 C 4.724144 6.439217 1.300447 8.885829 5.993805 17 C 6.059959 8.063304 2.302774 7.749628 7.372313 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219242 10.361561 6.488546 1.157307 9.072160 20 C 5.629142 7.863267 2.467350 5.383864 6.848483 21 C 6.532302 8.778738 3.729626 4.825811 7.706445 22 C 7.247106 9.492248 4.874525 3.504984 8.312759 23 C 7.167486 9.375357 5.086739 2.591423 8.141084 24 C 6.351843 8.520997 4.254074 3.506078 7.329294 25 C 5.530207 7.726126 2.875811 4.827494 6.642041 26 C 4.028885 4.377162 4.428327 11.341599 4.662743 27 C 4.402961 4.488228 5.190649 11.520687 4.788671 28 C 5.485129 5.063762 6.536612 12.836565 5.635140 29 C 6.175032 5.519184 7.206666 13.918818 6.306759 30 C 5.915148 5.425257 6.682980 13.780660 6.211382 31 C 4.909175 4.872596 5.357297 12.556622 5.437316 32 H 2.098146 2.150840 6.352809 9.612513 1.081002 33 H 3.229708 2.145554 6.158300 12.254468 3.146472 34 H 3.240292 5.024775 1.926592 8.153871 4.379510 35 H 5.091814 6.134264 3.316792 10.937734 6.148444 36 H 6.934126 8.957821 3.345121 7.701200 8.231021 37 H 6.902281 9.100728 4.065606 5.629547 8.100301 38 H 8.074624 10.298529 5.830891 3.486539 9.107526 39 H 6.608464 8.666988 4.894243 3.488627 7.466206 40 H 5.124990 7.217475 2.531491 5.640639 6.215281 41 H 4.196920 4.556774 4.942399 10.723178 4.594483 42 H 7.120802 6.243618 8.279354 14.921380 7.130500 43 H 6.708265 6.092759 7.438250 14.686552 6.977191 44 H 3.264805 3.956935 4.075647 10.947792 4.120872 45 H 2.523657 4.182059 2.755779 9.192132 3.748615 46 H 5.638686 6.963333 3.005660 9.656878 6.667037 47 H 6.640035 7.924740 3.473644 10.551823 7.746005 48 H 6.091837 6.952068 4.187242 11.338774 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544830 1.563288 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976650 2.526551 1.506891 2.481697 17 C 7.237827 4.808627 4.825706 3.916773 4.665462 18 C 6.683505 4.390949 4.276057 3.673053 4.351098 19 C 10.353773 8.949646 8.925085 8.920532 9.277446 20 C 7.387536 5.362551 5.286354 4.937424 5.489191 21 C 8.365381 6.396204 6.523605 6.143407 6.775218 22 C 9.237247 7.470443 7.587996 7.340626 7.892495 23 C 9.237446 7.659375 7.622365 7.539139 7.942407 24 C 8.361378 6.822383 6.598003 6.600064 6.885381 25 C 7.393865 5.630906 5.346543 5.240360 5.574678 26 C 3.312232 2.515428 1.525467 2.537262 2.998427 27 C 3.733259 3.583269 2.536151 3.621077 3.663090 28 C 4.392400 4.718428 3.805988 4.763873 4.652944 29 C 4.696465 5.075807 4.348174 5.118549 5.093227 30 C 4.363305 4.385911 3.844229 4.417131 4.635800 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635887 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389712 2.661076 1.930696 2.485964 3.081552 35 H 4.913536 2.739264 2.163947 1.091797 2.153540 36 H 8.161036 5.769742 5.885202 4.952577 5.662045 37 H 8.606980 6.548210 6.812031 6.305741 7.047745 38 H 10.069867 8.328719 8.547216 8.269708 8.869808 39 H 8.610283 7.278870 6.939970 7.076447 7.228403 40 H 6.852126 5.148925 4.634690 4.618812 4.803951 41 H 4.024891 3.829149 2.732845 3.865113 3.816757 42 H 5.526595 6.122712 5.430972 6.168527 6.056246 43 H 5.006312 5.062279 4.689683 5.088594 5.346710 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074398 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292234 6.769295 27 C 4.877804 7.244398 6.563976 10.535786 7.381047 28 C 6.127381 8.531598 7.912612 11.871849 8.758437 29 C 6.575979 8.989107 8.555117 12.914866 9.551436 30 C 5.869777 8.217960 7.963216 12.726330 9.094279 31 C 4.530915 6.860413 6.611953 11.482048 7.765374 32 H 6.779007 7.973415 7.071309 8.866932 7.150482 33 H 5.740634 7.649357 7.230128 11.270882 8.083600 34 H 2.445985 4.195746 3.181161 7.097614 3.785460 35 H 2.120252 4.266507 4.331818 9.798675 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870717 4.631897 2.673262 3.401412 40 H 3.783511 4.021955 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781187 6.924263 42 H 7.639223 10.054426 9.630717 13.933063 10.621333 43 H 6.510207 8.773482 8.659131 13.614187 9.865133 44 H 3.389481 5.162142 5.012133 9.861808 6.124742 45 H 2.567878 3.954250 3.546387 8.108511 4.479399 46 H 2.769445 4.792784 4.198935 8.597068 5.102484 47 H 2.685320 4.465113 4.391718 9.445836 5.586992 48 H 3.436883 5.698994 5.407390 10.257710 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029011 7.928265 6.721067 27 C 8.705559 9.613116 9.370694 8.156620 7.073588 28 C 10.085676 10.994656 10.729911 9.494982 8.434876 29 C 10.841092 11.849033 11.710619 10.531136 9.390518 30 C 10.317583 11.424335 11.447891 10.363323 9.135153 31 C 8.963803 10.093227 10.176064 9.142618 7.883904 32 H 7.917743 8.355831 8.079519 7.322080 6.826709 33 H 9.088038 10.045290 10.103818 9.211417 8.163304 34 H 5.109466 5.999506 5.842553 4.729564 3.542735 35 H 6.797256 8.065738 8.394293 7.543092 6.170717 36 H 2.929109 4.246170 5.260309 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267699 9.061014 8.686967 7.420015 6.437874 42 H 11.917877 12.915117 12.748391 11.548520 10.429304 43 H 11.041045 12.199886 12.307099 11.269283 10.008638 44 H 7.079163 8.231556 8.542484 7.773678 6.544827 45 H 5.410660 6.504524 6.799881 6.087509 4.905387 46 H 6.455635 7.444960 7.325065 6.171710 4.940309 47 H 6.781538 7.939880 8.095310 7.133420 5.819746 48 H 7.837392 8.942277 8.944819 7.837684 6.554640 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441414 7.202614 7.212402 33 H 3.159433 3.675142 4.079837 4.074793 3.605335 34 H 3.200655 3.616968 4.999443 5.880499 5.636458 35 H 2.761892 4.036651 4.988414 5.045192 4.093228 36 H 7.308963 8.319971 9.601899 10.029281 9.214236 37 H 8.332937 9.145097 10.510861 11.152277 10.504645 38 H 10.048681 10.634200 12.017453 12.841767 12.370597 39 H 8.152588 8.197117 9.483140 10.611960 10.585454 40 H 5.907105 6.143081 7.482427 8.487852 8.324931 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319673 3.649363 4.728939 5.435006 5.218836 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672290 3.194736 3.928176 4.238165 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010016 4.969380 0.000000 35 H 2.826931 7.126643 4.785353 3.487393 0.000000 36 H 7.859427 8.783200 8.577360 5.236170 5.210872 37 H 9.129104 8.378792 9.263265 5.637373 6.806618 38 H 11.024135 9.108274 10.881021 7.021762 8.932117 39 H 9.440382 7.369194 9.486256 5.014736 8.081937 40 H 7.132114 6.466877 7.583391 2.759726 5.632366 41 H 3.363346 5.283848 4.234964 3.181684 4.520639 42 H 3.383818 7.982219 4.839174 6.933178 6.051495 43 H 2.132396 7.998779 4.107303 6.554534 4.561651 44 H 2.797583 5.158134 2.682903 3.643479 2.564173 45 H 4.097905 4.599053 3.786458 2.557938 3.027843 46 H 4.243008 7.410250 6.252580 2.657549 3.060027 47 H 4.430191 8.593116 6.840827 3.887165 2.515056 48 H 3.071197 7.888896 5.748350 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818528 10.104435 7.357852 5.461415 42 H 11.090582 12.234558 13.913019 11.588411 9.506422 43 H 9.720788 11.144213 13.114236 11.544326 9.240889 44 H 6.057822 7.089689 9.035808 8.288310 6.108099 45 H 4.862739 5.513385 7.320672 6.657479 4.598199 46 H 5.800481 6.886166 8.469145 6.398777 4.061228 47 H 5.352204 6.962529 8.868295 7.552950 5.162332 48 H 6.692198 8.111072 9.929697 8.105339 5.719445 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490852 6.388979 6.052360 4.763451 4.409807 47 H 4.893707 6.871959 5.985338 4.911934 4.828100 48 H 3.557461 5.133457 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715519680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000039 -0.000012 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 0.000000510 0.000000123 2 9 0.000000309 0.000000882 0.000000536 3 9 -0.000000123 0.000000533 0.000000011 4 8 -0.000000103 -0.000000087 0.000000017 5 7 0.000000428 0.000000328 0.000000237 6 7 0.000000754 -0.000000557 0.000000473 7 7 0.000000385 -0.000000208 0.000000566 8 7 -0.000000107 0.000000051 -0.000000246 9 7 -0.000000572 -0.000001861 -0.000000999 10 6 0.000000720 -0.000000741 0.000000457 11 6 0.000000920 -0.000000172 0.000000346 12 6 0.000000194 -0.000000014 0.000000369 13 6 0.000000208 0.000000406 0.000000180 14 6 -0.000000107 0.000000372 0.000000139 15 6 -0.000000352 0.000000745 -0.000000127 16 6 -0.000000277 0.000000360 -0.000000093 17 6 -0.000000246 0.000000220 -0.000000063 18 6 -0.000000272 -0.000000259 -0.000000113 19 6 -0.000000340 -0.000001496 -0.000000721 20 6 -0.000000152 -0.000000464 -0.000000293 21 6 -0.000000176 -0.000000666 -0.000000307 22 6 -0.000000167 -0.000001026 -0.000000525 23 6 -0.000000442 -0.000001180 -0.000000571 24 6 -0.000000463 -0.000000986 -0.000000687 25 6 -0.000000260 -0.000000715 -0.000000529 26 6 -0.000000010 0.000000525 0.000000257 27 6 0.000000058 0.000000444 0.000000002 28 6 -0.000000085 0.000000630 0.000000228 29 6 0.000000092 0.000000921 0.000000279 30 6 0.000000253 0.000001014 0.000000391 31 6 0.000000156 0.000000801 0.000000470 32 1 0.000000720 -0.000000806 0.000000383 33 1 0.000000797 0.000000155 0.000000734 34 1 -0.000000123 -0.000000022 -0.000000191 35 1 -0.000000028 0.000000753 0.000000187 36 1 -0.000000076 0.000000015 -0.000000090 37 1 -0.000000073 -0.000000572 -0.000000222 38 1 -0.000000187 -0.000001183 -0.000000495 39 1 -0.000000546 -0.000001171 -0.000000779 40 1 -0.000000448 -0.000000548 -0.000000511 41 1 -0.000000135 0.000000235 -0.000000062 42 1 0.000000083 0.000001059 0.000000415 43 1 0.000000287 0.000001229 0.000000616 44 1 0.000000482 0.000000364 0.000000480 45 1 0.000000361 0.000000026 0.000000337 46 1 -0.000000534 0.000000479 -0.000000306 47 1 -0.000000523 0.000000825 -0.000000203 48 1 -0.000000392 0.000000851 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000084 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -3.91D-11 DEPred=-1.54D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.77026593D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00002 0.00002 1.26338 D6 -0.84483 -0.00000 0.00000 0.00002 0.00002 -0.84481 D7 -2.94322 0.00000 0.00000 0.00002 0.00002 -2.94320 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56404 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53667 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59597 -0.00000 0.00000 -0.00001 -0.00001 -0.59597 D19 -2.63600 -0.00000 0.00000 -0.00001 -0.00001 -2.63601 D20 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01286 D29 -3.14102 -0.00000 0.00000 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0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.097850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977345 7.926653 6.672222 2 9 0 -1.993588 10.817217 2.821808 3 9 0 2.363558 9.382182 -0.058452 4 8 0 1.085041 8.419823 4.465516 5 7 0 1.126371 11.195122 5.090706 6 7 0 2.138345 10.916595 5.943560 7 7 0 2.709285 12.614176 4.570770 8 7 0 -0.491432 7.381732 6.489794 9 7 0 3.767659 4.254522 11.992244 10 6 0 3.059526 11.790762 5.592821 11 6 0 1.488237 12.206457 4.283080 12 6 0 -0.102303 10.427932 5.114138 13 6 0 -0.055350 9.191523 4.177616 14 6 0 -1.350348 8.337802 4.372584 15 6 0 -1.366067 7.115836 3.443495 16 6 0 -1.476973 7.878993 5.802331 17 6 0 -2.193289 7.229948 8.033624 18 6 0 -0.873903 7.013888 7.765452 19 6 0 2.984714 4.722980 11.280272 20 6 0 0.121519 6.431386 8.682725 21 6 0 -0.114386 6.372635 10.060461 22 6 0 0.817959 5.811144 10.914694 23 6 0 2.013812 5.302967 10.398425 24 6 0 2.264731 5.363649 9.025153 25 6 0 1.323223 5.924311 8.178947 26 6 0 0.067500 9.650293 2.727966 27 6 0 1.176748 9.297972 1.963420 28 6 0 1.279865 9.738281 0.655713 29 6 0 0.315434 10.527877 0.056537 30 6 0 -0.796432 10.886728 0.807872 31 6 0 -0.896784 10.445696 2.113896 32 1 0 4.015523 11.841542 6.094873 33 1 0 0.838728 12.610029 3.519865 34 1 0 0.919205 7.979497 5.321657 35 1 0 -2.207792 8.972038 4.139013 36 1 0 -2.743502 7.004490 8.934319 37 1 0 -1.027594 6.783573 10.475253 38 1 0 0.628516 5.771630 11.980929 39 1 0 3.192384 4.969798 8.626542 40 1 0 1.512480 5.966237 7.113616 41 1 0 1.953138 8.682015 2.395812 42 1 0 0.435095 10.851188 -0.970241 43 1 0 -1.586118 11.502863 0.395080 44 1 0 -0.929121 11.081876 4.837991 45 1 0 -0.242591 10.104521 6.144834 46 1 0 -0.482425 6.499394 3.616607 47 1 0 -2.255697 6.510045 3.627354 48 1 0 -1.374914 7.425192 2.397068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914145 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649274 4.234056 4.798648 0.000000 5 N 5.479468 3.876191 5.597429 2.845146 0.000000 6 N 5.970007 5.179583 6.199136 3.086736 1.352416 7 N 7.663336 5.329629 5.656413 4.499094 2.188530 8 N 2.551466 5.245297 7.418375 2.767779 4.372262 9 N 9.342497 12.663247 13.171320 9.010983 10.138025 10 C 7.248466 5.844678 6.182435 4.066035 2.084225 11 C 6.630697 4.023483 5.252772 3.812407 1.343877 12 C 4.117024 2.997211 5.824925 2.421363 1.448713 13 C 4.044875 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994355 5.875194 2.438541 3.848911 15 C 3.698422 3.805325 5.595539 2.958520 5.056296 16 C 1.734963 4.217057 7.166452 2.939981 4.275573 17 C 1.718592 6.330198 9.533030 4.989454 5.950086 18 C 2.540229 6.337083 8.792237 4.087015 5.351456 19 C 8.188027 11.552871 12.274390 7.982249 9.146190 20 C 3.985085 7.619681 9.494320 4.760999 6.050249 21 C 4.700178 8.699644 10.843891 6.077254 7.035220 22 C 6.072749 9.922719 11.642642 6.961928 7.937328 23 C 6.758696 10.191729 11.229808 6.765857 7.979782 24 C 6.291632 9.292802 9.933290 5.614460 7.126136 25 C 4.977397 7.977512 8.994104 4.480388 6.112072 26 C 5.272493 2.370360 3.620481 2.359772 3.015004 27 C 6.427272 3.618836 2.345969 2.653307 3.658092 28 C 7.589744 4.070819 1.345819 4.036197 4.670664 29 C 7.834287 3.614143 2.349607 4.947250 5.142538 30 C 6.921634 2.343918 3.605512 4.796240 4.704779 31 C 5.608267 1.357257 4.059555 3.682650 3.676438 32 H 8.034917 6.918932 6.829410 4.790688 3.126245 33 H 6.814234 3.423957 5.054548 4.302645 2.133598 34 H 4.124308 4.773495 5.744497 0.976916 3.230557 35 H 2.846435 2.277190 6.219660 3.354742 4.118794 36 H 2.454007 7.243069 10.611569 6.052364 6.878275 37 H 4.423935 8.705093 11.367129 6.577042 7.286609 38 H 6.769692 10.780671 12.688308 7.981402 8.782784 39 H 7.115330 9.735582 9.776768 5.801526 7.451524 40 H 4.919003 7.365061 7.989466 3.635274 5.619829 41 H 6.570230 4.507461 2.584973 2.259648 3.776468 42 H 8.865940 4.503254 2.590041 5.990110 6.109930 43 H 7.357126 2.554438 4.505876 5.762697 5.431501 44 H 4.185100 2.295241 6.140509 3.358886 2.074062 45 H 3.535552 3.823143 6.767166 2.724137 2.043196 46 H 4.195055 4.643158 5.469565 2.620237 5.177940 47 H 3.434935 4.389684 6.570529 3.938311 5.960682 48 H 4.593059 3.474045 4.882168 3.364394 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439522 6.426952 0.000000 9 N 9.144641 11.228635 7.628648 0.000000 10 C 1.317482 1.358406 5.731789 9.912063 0.000000 11 C 2.200813 1.319074 5.662742 11.307530 2.087384 12 C 2.438696 3.602768 3.364994 10.019778 3.476148 13 C 3.302533 4.417276 2.968447 10.002889 4.296661 14 C 4.614013 5.899768 2.476768 10.046213 5.732268 15 C 5.742561 6.936208 3.180507 10.374168 6.786782 16 C 4.724140 6.439213 1.300447 8.885830 5.993802 17 C 6.059934 8.063281 2.302774 7.749628 7.372287 18 C 5.255859 7.376208 1.381629 6.857402 6.558255 19 C 8.219350 10.361672 6.488547 1.157307 9.072279 20 C 5.629185 7.863307 2.467350 5.383864 6.848526 21 C 6.532324 8.778762 3.729626 4.825812 7.706467 22 C 7.247153 9.492298 4.874525 3.504984 8.312809 23 C 7.167577 9.375448 5.086740 2.591423 8.141181 24 C 6.351961 8.521109 4.254074 3.506078 7.329419 25 C 5.530306 7.726215 2.875811 4.827494 6.642141 26 C 4.028891 4.377163 4.428332 11.341621 4.662748 27 C 4.402968 4.488224 5.190651 11.520700 4.788675 28 C 5.485137 5.063761 6.536613 12.836575 5.635148 29 C 6.175043 5.519191 7.206667 13.918835 6.306771 30 C 5.915158 5.425267 6.682982 13.780684 6.211394 31 C 4.909183 4.872603 5.357300 12.556649 5.437325 32 H 2.098147 2.150840 6.352835 9.612663 1.081002 33 H 3.229708 2.145553 6.158319 12.254564 3.146472 34 H 3.240311 5.024785 1.926594 8.153887 4.379525 35 H 5.091817 6.134266 3.316795 10.937742 6.148447 36 H 6.934093 8.957791 3.345121 7.701198 8.230987 37 H 6.902267 9.100720 4.065606 5.629548 8.100286 38 H 8.074657 10.298567 5.830891 3.486540 9.107562 39 H 6.608615 8.667133 4.894244 3.488626 7.466369 40 H 5.125113 7.217582 2.531491 5.640640 6.215405 41 H 4.196924 4.556764 4.942403 10.723185 4.594483 42 H 7.120814 6.243627 8.279354 14.921395 7.130513 43 H 6.708275 6.092773 7.438252 14.686578 6.977205 44 H 3.264804 3.956936 4.075670 10.947869 4.120872 45 H 2.523654 4.182058 2.755811 9.192214 3.748613 46 H 5.638689 6.963332 3.005629 9.656809 6.667039 47 H 6.640038 7.924739 3.473619 10.551758 7.746007 48 H 6.091838 6.952065 4.187222 11.338721 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551768 0.000000 14 C 4.799174 2.544830 1.563289 0.000000 15 C 5.896303 3.918945 2.562303 1.535140 0.000000 16 C 5.461460 2.976646 2.526549 1.506890 2.481697 17 C 7.237808 4.808610 4.825698 3.916773 4.665470 18 C 6.683516 4.390960 4.276060 3.673051 4.351084 19 C 10.353867 8.949713 8.925109 8.920530 9.277399 20 C 7.387573 5.362583 5.286364 4.937422 5.489164 21 C 8.365406 6.396225 6.523610 6.143406 6.775197 22 C 9.237294 7.470480 7.588007 7.340624 7.892465 23 C 9.237524 7.659433 7.622386 7.539135 7.942363 24 C 8.361472 6.822453 6.598031 6.600059 6.885329 25 C 7.393941 5.630967 5.346567 5.240355 5.574632 26 C 3.312227 2.515427 1.525467 2.537261 2.998428 27 C 3.733248 3.583268 2.536151 3.621079 3.663093 28 C 4.392391 4.718427 3.805988 4.763873 4.652946 29 C 4.696464 5.075808 4.348174 5.118547 5.093227 30 C 4.363309 4.385913 3.844229 4.417127 4.635797 31 C 3.673413 3.103702 2.557324 3.122597 3.616080 32 H 3.130963 4.462805 5.222114 6.635891 7.636990 33 H 1.080384 2.861606 3.594189 4.875562 5.920568 34 H 4.389719 2.661086 1.930697 2.485958 3.081537 35 H 4.913538 2.739266 2.163948 1.091797 2.153539 36 H 8.161011 5.769720 5.885193 4.952578 5.662056 37 H 8.606978 6.548212 6.812027 6.305741 7.047736 38 H 10.069906 8.328750 8.547224 8.269707 8.869782 39 H 8.610402 7.278955 6.940006 7.076442 7.228342 40 H 6.852216 5.148996 4.634722 4.618805 4.803894 41 H 4.024874 3.829147 2.732846 3.865117 3.816763 42 H 5.526595 6.122713 5.430973 6.168525 6.056246 43 H 5.006321 5.062281 4.689683 5.088589 5.346706 44 H 2.723275 1.089737 2.184721 2.814957 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182304 46 H 6.074395 4.221434 2.782928 2.168995 1.091234 47 H 6.848075 4.711419 3.512071 2.171571 1.091891 48 H 5.883466 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027357 2.501028 3.716681 1.399021 22 C 5.973187 4.402406 3.771832 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933573 3.763131 2.452426 2.418817 25 C 4.160550 3.753886 2.487070 3.717790 1.398217 26 C 3.869706 6.254539 5.763084 10.292254 6.769301 27 C 4.877805 7.244395 6.563977 10.535797 7.381050 28 C 6.127380 8.531595 7.912611 11.871857 8.758438 29 C 6.575977 8.989102 8.555116 12.914880 9.551438 30 C 5.869772 8.217952 7.963216 12.726351 9.094285 31 C 4.530910 6.860405 6.611953 11.482071 7.765382 32 H 6.779004 7.973388 7.071320 8.867066 7.150527 33 H 5.740630 7.649342 7.230139 11.270968 8.083634 34 H 2.445980 4.195737 3.181159 7.097628 3.785464 35 H 2.120253 4.266508 4.331821 9.798683 5.703150 36 H 3.489727 1.079266 2.204936 6.597063 2.932592 37 H 4.820589 2.742197 2.723910 4.581780 2.158159 38 H 6.859237 5.066606 4.644429 2.672500 3.401540 39 H 6.184050 5.870716 4.631897 2.673261 3.401413 40 H 3.783508 4.021953 2.686500 4.590663 2.147846 41 H 4.900498 7.147467 6.293476 9.781193 6.924265 42 H 7.639221 10.054421 9.630716 13.933074 10.621335 43 H 6.510201 8.773473 8.659130 13.614210 9.865139 44 H 3.389478 5.162126 5.012146 9.861878 6.124776 45 H 2.567875 3.954229 3.546402 8.108588 4.479441 46 H 2.769443 4.792787 4.198914 8.597003 5.102444 47 H 2.685322 4.465129 4.391705 9.445775 5.586960 48 H 3.436883 5.699002 5.407377 10.257661 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073300 9.029027 7.928285 6.721084 27 C 8.705556 9.613117 9.370702 8.156634 7.073600 28 C 10.085673 10.994656 10.729917 9.494993 8.434885 29 C 10.841093 11.849037 11.710629 10.531149 9.390527 30 C 10.317588 11.424345 11.447906 10.363340 9.135166 31 C 8.963809 10.093239 10.176083 9.142640 7.883920 32 H 7.917764 8.355883 8.079627 7.322221 6.826819 33 H 9.088064 10.045335 10.103889 9.211499 8.163370 34 H 5.109460 5.999506 5.842565 4.729587 3.542757 35 H 6.797264 8.065747 8.394300 7.543096 6.170719 36 H 2.929111 4.246171 5.260307 5.270959 4.275000 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267693 9.061009 8.686971 7.420028 6.437886 42 H 11.917876 12.915120 12.748399 11.548531 10.429311 43 H 11.041052 12.199899 12.307117 11.269301 10.008651 44 H 7.079191 8.231599 8.542545 7.773747 6.544885 45 H 5.410688 6.504569 6.799950 6.087591 4.905460 46 H 6.455601 7.444916 7.325005 6.171641 4.940246 47 H 6.781517 7.939846 8.095255 7.133353 5.819687 48 H 7.837372 8.942248 8.944776 7.837633 6.554594 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632452 5.621148 6.441427 7.202630 7.212417 33 H 3.159421 3.675120 4.079817 4.074781 3.605333 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761890 4.036651 4.988412 5.045187 4.093222 36 H 7.308955 8.319968 9.601896 10.029275 9.214227 37 H 8.332933 9.145088 10.510853 11.152273 10.504645 38 H 10.048686 10.634197 12.017450 12.841770 12.370606 39 H 8.152615 8.197138 9.483157 10.611978 10.585476 40 H 5.907128 6.143101 7.482441 8.487864 8.324944 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916942 4.971734 4.037022 45 H 3.460847 4.488793 5.708103 6.128457 5.422337 46 H 3.319678 3.649373 4.728948 5.435012 5.218840 47 H 4.008403 4.724711 5.634923 5.958558 5.406873 48 H 2.672289 3.194736 3.928174 4.238162 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475131 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435051 5.010034 4.969382 0.000000 35 H 2.826926 7.126646 4.785354 3.487390 0.000000 36 H 7.859418 8.783163 8.577340 5.236162 5.210872 37 H 9.129105 8.378771 9.263270 5.637359 6.806628 38 H 11.024146 9.108310 10.881061 7.021758 8.932128 39 H 9.440409 7.369381 9.486358 5.014769 8.081939 40 H 7.132132 6.467014 7.583466 2.759766 5.632364 41 H 3.363347 5.283853 4.234939 3.181685 4.520641 42 H 3.383818 7.982237 4.839164 6.933178 6.051490 43 H 2.132395 7.998795 4.107308 6.554533 4.561643 44 H 2.797583 5.158134 2.682908 3.643487 2.564174 45 H 4.097905 4.599051 3.786460 2.557951 3.027846 46 H 4.243010 7.410256 6.252573 2.657530 3.060027 47 H 4.430186 8.593120 6.840821 3.887152 2.515054 48 H 3.071195 7.888899 5.748341 3.758118 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818515 10.104427 7.357872 5.461438 42 H 11.090576 12.234553 13.913021 11.588427 9.506432 43 H 9.720777 11.144215 13.114250 11.544349 9.240901 44 H 6.057802 7.089699 9.035846 8.288391 6.108162 45 H 4.862713 5.513389 7.320709 6.657575 4.598282 46 H 5.800488 6.886145 8.469104 6.398698 4.061154 47 H 5.352225 6.962527 8.868268 7.552869 5.162258 48 H 6.692209 8.111065 9.929672 8.105277 5.719389 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970751 4.510913 0.000000 45 H 4.571642 7.186172 6.067956 1.770419 0.000000 46 H 3.490865 6.388985 6.052361 4.763451 4.409806 47 H 4.893714 6.871954 5.985329 4.911933 4.828101 48 H 3.557462 5.133455 4.547523 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300805 0.0724464 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4703657034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000051 0.000022 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2983 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3246 2625. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000000387 0.000000051 2 9 0.000000281 0.000000982 0.000000533 3 9 -0.000000169 0.000000528 0.000000061 4 8 -0.000000072 0.000000185 -0.000000154 5 7 0.000000494 -0.000000702 0.000000615 6 7 0.000000312 -0.000000367 0.000000094 7 7 0.000001305 -0.000000589 0.000000585 8 7 -0.000000195 -0.000000052 -0.000000184 9 7 -0.000000321 -0.000001809 -0.000000774 10 6 0.000000593 -0.000000186 0.000000303 11 6 0.000000477 0.000000218 0.000000816 12 6 0.000000513 0.000000385 0.000000309 13 6 -0.000000088 0.000000079 0.000000080 14 6 -0.000000095 0.000000723 0.000000008 15 6 -0.000000495 0.000000611 -0.000000175 16 6 -0.000000005 0.000000261 0.000000069 17 6 0.000000059 -0.000000065 -0.000000109 18 6 -0.000000173 -0.000000067 -0.000000043 19 6 -0.000000749 -0.000001435 -0.000001081 20 6 -0.000000314 -0.000000532 -0.000000480 21 6 -0.000000153 -0.000000749 -0.000000287 22 6 -0.000000267 -0.000001030 -0.000000477 23 6 -0.000000190 -0.000001235 -0.000000663 24 6 -0.000000410 -0.000001032 -0.000000502 25 6 -0.000000459 -0.000000600 -0.000000466 26 6 0.000000187 0.000000516 0.000000129 27 6 -0.000000203 0.000000420 0.000000214 28 6 0.000000035 0.000000622 0.000000024 29 6 0.000000121 0.000000909 0.000000426 30 6 0.000000125 0.000001035 0.000000569 31 6 0.000000307 0.000000802 0.000000278 32 1 0.000000674 -0.000000929 0.000000318 33 1 0.000000607 0.000000301 0.000000572 34 1 -0.000000098 -0.000000185 -0.000000049 35 1 0.000000096 0.000000725 0.000000270 36 1 -0.000000149 0.000000072 -0.000000068 37 1 -0.000000058 -0.000000576 -0.000000219 38 1 -0.000000188 -0.000001144 -0.000000499 39 1 -0.000000552 -0.000001054 -0.000000773 40 1 -0.000000396 -0.000000496 -0.000000508 41 1 -0.000000152 0.000000150 -0.000000072 42 1 0.000000121 0.000001089 0.000000353 43 1 0.000000334 0.000001272 0.000000618 44 1 0.000000490 0.000000357 0.000000564 45 1 0.000000372 -0.000000035 0.000000255 46 1 -0.000000488 0.000000487 -0.000000279 47 1 -0.000000486 0.000000858 -0.000000182 48 1 -0.000000413 0.000000893 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000090 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 6.14D-11 DEPred=-4.10D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.78526509D-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= 2.43473505D-03 Quartic linear search produced a step of -0.82540. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56484 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 0.00000 -0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.893985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926577 6.672195 2 9 0 -1.993578 10.817238 2.821824 3 9 0 2.363546 9.382177 -0.058458 4 8 0 1.085029 8.419795 4.465501 5 7 0 1.126393 11.195092 5.090713 6 7 0 2.138371 10.916544 5.943555 7 7 0 2.709316 12.614138 4.570784 8 7 0 -0.491436 7.381739 6.489792 9 7 0 3.767684 4.254615 11.992270 10 6 0 3.059557 11.790707 5.592821 11 6 0 1.488261 12.206436 4.283099 12 6 0 -0.102289 10.427915 5.114144 13 6 0 -0.055353 9.191511 4.177614 14 6 0 -1.350362 8.337807 4.372581 15 6 0 -1.366112 7.115855 3.443473 16 6 0 -1.476984 7.878977 5.802323 17 6 0 -2.193308 7.229881 8.033599 18 6 0 -0.873911 7.013867 7.765442 19 6 0 2.984734 4.723053 11.280291 20 6 0 0.121517 6.431388 8.682722 21 6 0 -0.114401 6.372624 10.060455 22 6 0 0.817951 5.811156 10.914695 23 6 0 2.013825 5.303015 10.398437 24 6 0 2.264756 5.363711 9.025168 25 6 0 1.323241 5.924351 8.178954 26 6 0 0.067497 9.650290 2.727966 27 6 0 1.176739 9.297963 1.963414 28 6 0 1.279858 9.738283 0.655712 29 6 0 0.315434 10.527894 0.056544 30 6 0 -0.796426 10.886751 0.807885 31 6 0 -0.896779 10.445710 2.113905 32 1 0 4.015559 11.841471 6.094866 33 1 0 0.838750 12.610025 3.519896 34 1 0 0.919198 7.979482 5.321650 35 1 0 -2.207797 8.972061 4.139029 36 1 0 -2.743525 7.004397 8.934284 37 1 0 -1.027624 6.783534 10.475239 38 1 0 0.628498 5.771632 11.980928 39 1 0 3.192425 4.969889 8.626564 40 1 0 1.512509 5.966287 7.113625 41 1 0 1.953122 8.681994 2.395799 42 1 0 0.435097 10.851213 -0.970232 43 1 0 -1.586105 11.502899 0.395100 44 1 0 -0.929100 11.081870 4.838006 45 1 0 -0.242576 10.104497 6.144838 46 1 0 -0.482471 6.499403 3.616557 47 1 0 -2.255743 6.510069 3.627341 48 1 0 -1.374979 7.425228 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914176 0.000000 3 F 8.714691 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479520 3.876190 5.597426 2.845149 0.000000 6 N 5.970060 5.179582 6.199125 3.086734 1.352416 7 N 7.663390 5.329627 5.656414 4.499101 2.188530 8 N 2.551466 5.245291 7.418373 2.767771 4.372237 9 N 9.342497 12.663224 13.171316 9.010971 10.137955 10 C 7.248519 5.844676 6.182427 4.066038 2.084225 11 C 6.630748 4.023481 5.252779 3.812416 1.343877 12 C 4.117074 2.997212 5.824923 2.421365 1.448713 13 C 4.044894 2.870168 4.881776 1.406733 2.498922 14 C 2.846838 2.994354 5.875197 2.438541 3.848909 15 C 3.698387 3.805312 5.595542 2.958529 5.056298 16 C 1.734964 4.217064 7.166453 2.939980 4.275579 17 C 1.718592 6.330215 9.533032 4.989460 5.950117 18 C 2.540229 6.337085 8.792237 4.087014 5.351451 19 C 8.188027 11.552850 12.274386 7.982238 9.146124 20 C 3.985085 7.619674 9.494318 4.760994 6.050221 21 C 4.700177 8.699637 10.843895 6.077257 7.035204 22 C 6.072748 9.922707 11.642644 6.961927 7.937296 23 C 6.758696 10.191712 11.229805 6.765848 7.979726 24 C 6.291632 9.292784 9.933282 5.614442 7.126065 25 C 4.977397 7.977498 8.994096 4.480370 6.112012 26 C 5.272508 2.370360 3.620481 2.359771 3.015003 27 C 6.427280 3.618835 2.345969 2.653306 3.658091 28 C 7.589752 4.070819 1.345819 4.036195 4.670662 29 C 7.834300 3.614143 2.349607 4.947249 5.142535 30 C 6.921653 2.343918 3.605512 4.796239 4.704777 31 C 5.608288 1.357258 4.059555 3.682649 3.676437 32 H 8.034970 6.918929 6.829398 4.790689 3.126245 33 H 6.814282 3.423955 5.054565 4.302657 2.133598 34 H 4.124319 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277191 6.219669 3.354741 4.118785 36 H 2.454006 7.243090 10.611571 6.052372 6.878316 37 H 4.423934 8.705091 11.367135 6.577051 7.286614 38 H 6.769691 10.780660 12.688312 7.981405 8.782760 39 H 7.115330 9.735560 9.776756 5.801501 7.451435 40 H 4.919004 7.365048 7.989453 3.635244 5.619756 41 H 6.570233 4.507461 2.584973 2.259646 3.776467 42 H 8.865952 4.503254 2.590041 5.990109 6.109926 43 H 7.357148 2.554438 4.505876 5.762696 5.431499 44 H 4.185156 2.295241 6.140508 3.358887 2.074062 45 H 3.535609 3.823144 6.767164 2.724138 2.043197 46 H 4.195029 4.643139 5.469546 2.620241 5.177941 47 H 3.434876 4.389680 6.570537 3.938314 5.960682 48 H 4.593023 3.474021 4.882187 3.364415 5.265410 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144557 11.228545 7.628648 0.000000 10 C 1.317482 1.358406 5.731764 9.911967 0.000000 11 C 2.200812 1.319075 5.662720 11.307455 2.087384 12 C 2.438696 3.602767 3.364971 10.019728 3.476148 13 C 3.302532 4.417279 2.968436 10.002870 4.296662 14 C 4.614011 5.899769 2.476772 10.046219 5.732268 15 C 5.742565 6.936214 3.180536 10.374222 6.786788 16 C 4.724146 6.439219 1.300447 8.885830 5.993808 17 C 6.059968 8.063314 2.302774 7.749627 7.372322 18 C 5.255854 7.376204 1.381629 6.857402 6.558251 19 C 8.219271 10.361591 6.488547 1.157307 9.072191 20 C 5.629152 7.863277 2.467351 5.383863 6.848494 21 C 6.532309 8.778745 3.729626 4.825811 7.706452 22 C 7.247119 9.492262 4.874525 3.504984 8.312772 23 C 7.167509 9.375380 5.086741 2.591423 8.141109 24 C 6.351871 8.521024 4.254076 3.506078 7.329324 25 C 5.530229 7.726147 2.875813 4.827494 6.642064 26 C 4.028887 4.377165 4.428326 11.341606 4.662746 27 C 4.402960 4.488227 5.190647 11.520690 4.788671 28 C 5.485128 5.063762 6.536611 12.836567 5.635142 29 C 6.175034 5.519189 7.206665 13.918823 6.306764 30 C 5.915152 5.425265 6.682978 13.780668 6.211389 31 C 4.909179 4.872603 5.357295 12.556631 5.437322 32 H 2.098146 2.150840 6.352809 9.612554 1.081002 33 H 3.229708 2.145554 6.158300 12.254495 3.146472 34 H 3.240291 5.024775 1.926588 8.153875 4.379511 35 H 5.091808 6.134259 3.316791 10.937736 6.148439 36 H 6.934138 8.957835 3.345121 7.701197 8.231034 37 H 6.902279 9.100728 4.065604 5.629547 8.100299 38 H 8.074634 10.298540 5.830890 3.486540 9.107537 39 H 6.608500 8.667023 4.894246 3.488626 7.466245 40 H 5.125018 7.217500 2.531495 5.640639 6.215309 41 H 4.196916 4.556769 4.942399 10.723179 4.594480 42 H 7.120805 6.243624 8.279352 14.921384 7.130505 43 H 6.708270 6.092769 7.438248 14.686560 6.977200 44 H 3.264805 3.956934 4.075649 10.947817 4.120872 45 H 2.523657 4.182058 2.755782 9.192158 3.748615 46 H 5.638694 6.963335 3.005674 9.656887 6.667044 47 H 6.640038 7.924743 3.473645 10.551814 7.746010 48 H 6.091847 6.952076 4.187250 11.338783 6.995388 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799175 2.544829 1.563288 0.000000 15 C 5.896307 3.918945 2.562303 1.535141 0.000000 16 C 5.461467 2.976653 2.526551 1.506891 2.481697 17 C 7.237838 4.808638 4.825709 3.916773 4.665460 18 C 6.683512 4.390957 4.276059 3.673054 4.351101 19 C 10.353798 8.949666 8.925092 8.920535 9.277450 20 C 7.387546 5.362561 5.286356 4.937426 5.489195 21 C 8.365389 6.396212 6.523606 6.143407 6.775222 22 C 9.237261 7.470455 7.587999 7.340627 7.892499 23 C 9.237466 7.659392 7.622371 7.539141 7.942410 24 C 8.361401 6.822402 6.598010 6.600067 6.885385 25 C 7.393883 5.630922 5.346549 5.240362 5.574683 26 C 3.312233 2.515427 1.525467 2.537262 2.998424 27 C 3.733256 3.583267 2.536151 3.621081 3.663095 28 C 4.392397 4.718426 3.805988 4.763876 4.652945 29 C 4.696466 5.075806 4.348174 5.118549 5.093221 30 C 4.363310 4.385912 3.844229 4.417128 4.635787 31 C 3.673415 3.103702 2.557324 3.122597 3.616070 32 H 3.130963 4.462805 5.222114 6.635890 7.636996 33 H 1.080384 2.861606 3.594197 4.875565 5.920571 34 H 4.389711 2.661075 1.930696 2.485967 3.081565 35 H 4.913531 2.739256 2.163946 1.091797 2.153540 36 H 8.161051 5.769755 5.885207 4.952577 5.662041 37 H 8.606982 6.548213 6.812030 6.305740 7.047748 38 H 10.069879 8.328730 8.547219 8.269709 8.869811 39 H 8.610312 7.278893 6.939980 7.076450 7.228407 40 H 6.852147 5.148943 4.634698 4.618816 4.803955 41 H 4.024884 3.829146 2.732846 3.865118 3.816769 42 H 5.526597 6.122712 5.430973 6.168527 6.056240 43 H 5.006319 5.062280 4.689683 5.088590 5.346694 44 H 2.723271 1.089737 2.184721 2.814953 4.226698 45 H 3.298487 1.089316 2.176825 2.736654 4.182306 46 H 6.074396 4.221435 2.782923 2.168994 1.091234 47 H 6.848078 4.711418 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.834002 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605854 5.700099 0.000000 20 C 3.598252 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973187 4.402406 3.771831 2.452055 2.418970 23 C 6.320252 5.196656 4.265993 1.434115 2.792442 24 C 5.542013 4.933572 3.763131 2.452425 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869709 6.254548 5.763084 10.292240 6.769296 27 C 4.877806 7.244400 6.563976 10.535788 7.381046 28 C 6.127382 8.531600 7.912612 11.871850 8.758436 29 C 6.575980 8.989110 8.555118 12.914869 9.551435 30 C 5.869777 8.217964 7.963217 12.726336 9.094280 31 C 4.530915 6.860417 6.611954 11.482055 7.765376 32 H 6.779009 7.973423 7.071315 8.866967 7.150493 33 H 5.740637 7.649369 7.230135 11.270905 8.083610 34 H 2.445984 4.195744 3.181159 7.097617 3.785458 35 H 2.120252 4.266506 4.331817 9.798676 5.703145 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820587 2.742198 2.723910 4.581780 2.158159 38 H 6.859236 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870714 4.631897 2.673261 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900497 7.147468 6.293475 9.781187 6.924261 42 H 7.639224 10.054428 9.630717 13.933065 10.621332 43 H 6.510207 8.773486 8.659132 13.614194 9.865135 44 H 3.389485 5.162156 5.012143 9.861830 6.124754 45 H 2.567882 3.954262 3.546397 8.108535 4.479413 46 H 2.769450 4.792789 4.198946 8.597078 5.102495 47 H 2.685316 4.465102 4.391714 9.445828 5.586988 48 H 3.436883 5.698991 5.407393 10.257718 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029015 7.928269 6.721070 27 C 8.705557 9.613115 9.370695 8.156622 7.073588 28 C 10.085674 10.994655 10.729911 9.494983 8.434876 29 C 10.841092 11.849034 11.710621 10.531138 9.390518 30 C 10.317585 11.424338 11.447895 10.363327 9.135155 31 C 8.963806 10.093231 10.176070 9.142624 7.883908 32 H 7.917749 8.355845 8.079545 7.322113 6.826734 33 H 9.088046 10.045303 10.103837 9.211437 8.163320 34 H 5.109461 5.999504 5.842554 4.729569 3.542739 35 H 6.797254 8.065738 8.394294 7.543094 6.170718 36 H 2.929112 4.246171 5.260306 5.270957 4.274999 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061010 8.686966 7.420016 6.437874 42 H 11.917876 12.915117 12.748392 11.548521 10.429303 43 H 11.041048 12.199890 12.307104 11.269287 10.008641 44 H 7.079175 8.231572 8.542503 7.773698 6.544844 45 H 5.410671 6.504539 6.799902 6.087533 4.905408 46 H 6.455647 7.444972 7.325076 6.171720 4.940319 47 H 6.781534 7.939875 8.095303 7.133413 5.819740 48 H 7.837397 8.942283 8.944828 7.837694 6.554649 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632449 5.621141 6.441418 7.202621 7.212410 33 H 3.159432 3.675136 4.079833 4.074793 3.605340 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761894 4.036657 4.988420 5.045196 4.093230 36 H 7.308967 8.319973 9.601902 10.029285 9.214241 37 H 8.332936 9.145093 10.510858 11.152276 10.504646 38 H 10.048683 10.634198 12.017451 12.841767 12.370600 39 H 8.152594 8.197120 9.483142 10.611963 10.585459 40 H 5.907110 6.143084 7.482428 8.487853 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984992 4.916941 4.971733 4.037022 45 H 3.460847 4.488792 5.708102 6.128455 5.422337 46 H 3.319661 3.649355 4.728927 5.434987 5.218815 47 H 4.008405 4.724716 5.634928 5.958562 5.406874 48 H 2.672292 3.194752 3.928186 4.238161 3.852573 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010017 4.969379 0.000000 35 H 2.826931 7.126638 4.785348 3.487392 0.000000 36 H 7.859433 8.783211 8.577375 5.236169 5.210871 37 H 9.129105 8.378788 9.263269 5.637365 6.806615 38 H 11.024139 9.108284 10.881034 7.021759 8.932116 39 H 9.440389 7.369239 9.486281 5.014745 8.081939 40 H 7.132118 6.466908 7.583409 2.759736 5.632368 41 H 3.363346 5.283846 4.234956 3.181686 4.520646 42 H 3.383818 7.982226 4.839174 6.933179 6.051500 43 H 2.132395 7.998788 4.107311 6.554534 4.561650 44 H 2.797583 5.158134 2.682902 3.643478 2.564162 45 H 4.097905 4.599053 3.786457 2.557938 3.027833 46 H 4.242988 7.410261 6.252573 2.657565 3.060027 47 H 4.430185 8.593122 6.840825 3.887172 2.515060 48 H 3.071182 7.888912 5.748347 3.758154 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708746 2.456377 0.000000 39 H 6.282469 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818523 10.104431 7.357854 5.461418 42 H 11.090585 12.234556 13.913019 11.588413 9.506422 43 H 9.720793 11.144215 13.114241 11.544331 9.240891 44 H 6.057840 7.089697 9.035822 8.288332 6.108116 45 H 4.862754 5.513390 7.320686 6.657507 4.598222 46 H 5.800484 6.886178 8.469157 6.398785 4.061237 47 H 5.352190 6.962526 8.868290 7.552941 5.162325 48 H 6.692192 8.111075 9.929703 8.105350 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970750 4.510913 0.000000 45 H 4.571640 7.186170 6.067956 1.770419 0.000000 46 H 3.490854 6.388959 6.052336 4.763446 4.409813 47 H 4.893720 6.871959 5.985328 4.911929 4.828099 48 H 3.557488 5.133453 4.547503 4.419060 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300799 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4707065320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000016 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000061 -0.000021 0.000016 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2436 619. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000618 0.000000129 2 9 0.000000360 0.000000914 0.000000471 3 9 -0.000000174 0.000000525 0.000000017 4 8 -0.000000059 0.000000150 -0.000000086 5 7 0.000000591 -0.000000184 0.000000339 6 7 0.000000495 -0.000000323 0.000000262 7 7 0.000000811 -0.000000235 0.000000448 8 7 -0.000000242 -0.000000294 0.000000010 9 7 -0.000000544 -0.000001711 -0.000000980 10 6 0.000000580 -0.000000817 0.000000509 11 6 0.000000681 -0.000000008 0.000000732 12 6 0.000000384 0.000000033 0.000000383 13 6 0.000000120 0.000000536 0.000000146 14 6 -0.000000149 0.000000516 0.000000167 15 6 -0.000000238 0.000000738 -0.000000080 16 6 -0.000000118 0.000000395 0.000000055 17 6 -0.000000160 -0.000000000 -0.000000106 18 6 0.000000004 -0.000000020 -0.000000442 19 6 -0.000000257 -0.000001685 -0.000000639 20 6 -0.000000302 -0.000000521 -0.000000244 21 6 -0.000000183 -0.000000652 -0.000000464 22 6 -0.000000265 -0.000001033 -0.000000490 23 6 -0.000000459 -0.000001109 -0.000000690 24 6 -0.000000456 -0.000000939 -0.000000765 25 6 -0.000000380 -0.000000732 -0.000000497 26 6 -0.000000006 0.000000530 0.000000206 27 6 -0.000000009 0.000000405 0.000000028 28 6 0.000000019 0.000000556 0.000000232 29 6 0.000000049 0.000000974 0.000000308 30 6 0.000000269 0.000001032 0.000000444 31 6 0.000000124 0.000000851 0.000000487 32 1 0.000000738 -0.000000840 0.000000299 33 1 0.000000682 0.000000247 0.000000607 34 1 -0.000000178 -0.000000231 -0.000000121 35 1 -0.000000122 0.000000613 0.000000134 36 1 -0.000000095 0.000000017 -0.000000074 37 1 -0.000000066 -0.000000597 -0.000000205 38 1 -0.000000182 -0.000001188 -0.000000449 39 1 -0.000000502 -0.000001093 -0.000000748 40 1 -0.000000419 -0.000000478 -0.000000489 41 1 -0.000000160 0.000000171 -0.000000075 42 1 0.000000101 0.000001076 0.000000392 43 1 0.000000317 0.000001270 0.000000627 44 1 0.000000494 0.000000378 0.000000502 45 1 0.000000381 0.000000004 0.000000297 46 1 -0.000000537 0.000000449 -0.000000276 47 1 -0.000000541 0.000000831 -0.000000221 48 1 -0.000000377 0.000000861 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000061 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -5.46D-11 DEPred=-2.89D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.65870295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 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0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.767512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977367 7.926596 6.672198 2 9 0 -1.993573 10.817249 2.821834 3 9 0 2.363531 9.382172 -0.058468 4 8 0 1.085029 8.419790 4.465497 5 7 0 1.126397 11.195084 5.090714 6 7 0 2.138380 10.916532 5.943548 7 7 0 2.709318 12.614133 4.570783 8 7 0 -0.491442 7.381728 6.489787 9 7 0 3.767689 4.254637 11.992274 10 6 0 3.059564 11.790696 5.592813 11 6 0 1.488261 12.206433 4.283104 12 6 0 -0.102285 10.427908 5.114148 13 6 0 -0.055353 9.191508 4.177613 14 6 0 -1.350361 8.337801 4.372578 15 6 0 -1.366101 7.115845 3.443475 16 6 0 -1.476986 7.878976 5.802321 17 6 0 -2.193309 7.229894 8.033600 18 6 0 -0.873916 7.013866 7.765439 19 6 0 2.984735 4.723067 11.280293 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114414 6.372607 10.060452 22 6 0 0.817940 5.811144 10.914693 23 6 0 2.013823 5.303022 10.398438 24 6 0 2.264761 5.363732 9.025170 25 6 0 1.323244 5.924366 8.178955 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176732 9.297959 1.963409 28 6 0 1.279849 9.738283 0.655708 29 6 0 0.315429 10.527903 0.056546 30 6 0 -0.796427 10.886765 0.807893 31 6 0 -0.896778 10.445719 2.113911 32 1 0 4.015570 11.841456 6.094852 33 1 0 0.838745 12.610026 3.519906 34 1 0 0.919196 7.979469 5.321641 35 1 0 -2.207797 8.972051 4.139019 36 1 0 -2.743526 7.004420 8.934289 37 1 0 -1.027645 6.783503 10.475234 38 1 0 0.628481 5.771609 11.980924 39 1 0 3.192438 4.969925 8.626570 40 1 0 1.512519 5.966314 7.113628 41 1 0 1.953113 8.681983 2.395789 42 1 0 0.435089 10.851225 -0.970228 43 1 0 -1.586103 11.502920 0.395113 44 1 0 -0.929097 11.081864 4.838015 45 1 0 -0.242567 10.104486 6.144841 46 1 0 -0.482465 6.499391 3.616573 47 1 0 -2.255737 6.510064 3.627332 48 1 0 -1.374952 7.425214 2.397052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479506 3.876182 5.597430 2.845148 0.000000 6 N 5.970051 5.179574 6.199125 3.086730 1.352415 7 N 7.663376 5.329615 5.656421 4.499101 2.188530 8 N 2.551466 5.245291 7.418375 2.767776 4.372241 9 N 9.342498 12.663214 13.171320 9.010967 10.137937 10 C 7.248509 5.844666 6.182429 4.066035 2.084225 11 C 6.630732 4.023470 5.252789 3.812418 1.343877 12 C 4.117059 2.997208 5.824927 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994360 5.875191 2.438541 3.848910 15 C 3.698398 3.805331 5.595534 2.958520 5.056296 16 C 1.734963 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950106 18 C 2.540229 6.337080 8.792239 4.087017 5.351448 19 C 8.188028 11.552841 12.274391 7.982236 9.146110 20 C 3.985085 7.619669 9.494323 4.760997 6.050217 21 C 4.700175 8.699636 10.843903 6.077264 7.035211 22 C 6.072747 9.922704 11.642653 6.961932 7.937298 23 C 6.758697 10.191704 11.229810 6.765847 7.979715 24 C 6.291634 9.292773 9.933283 5.614435 7.126043 25 C 4.977399 7.977489 8.994096 4.480364 6.111993 26 C 5.272502 2.370360 3.620481 2.359772 3.015001 27 C 6.427275 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036195 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142532 30 C 6.921645 2.343918 3.605512 4.796239 4.704770 31 C 5.608280 1.357258 4.059555 3.682649 3.676430 32 H 8.034962 6.918919 6.829397 4.790685 3.126245 33 H 6.814263 3.423943 5.054580 4.302660 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230548 35 H 2.846438 2.277196 6.219658 3.354741 4.118793 36 H 2.454006 7.243079 10.611570 6.052372 6.878302 37 H 4.423931 8.705093 11.367147 6.577064 7.286632 38 H 6.769689 10.780658 12.688323 7.981413 8.782768 39 H 7.115333 9.735546 9.776753 5.801488 7.451403 40 H 4.919008 7.365035 7.989448 3.635229 5.619725 41 H 6.570229 4.507461 2.584973 2.259647 3.776474 42 H 8.865946 4.503254 2.590041 5.990109 6.109923 43 H 7.357139 2.554438 4.505876 5.762696 5.431490 44 H 4.185134 2.295238 6.140514 3.358886 2.074062 45 H 3.535596 3.823143 6.767166 2.724135 2.043197 46 H 4.195032 4.643162 5.469556 2.620236 5.177939 47 H 3.434897 4.389693 6.570523 3.938311 5.960682 48 H 4.593037 3.474051 4.882163 3.364395 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439502 6.426935 0.000000 9 N 9.144538 11.228528 7.628647 0.000000 10 C 1.317482 1.358406 5.731772 9.911949 0.000000 11 C 2.200812 1.319075 5.662725 11.307438 2.087384 12 C 2.438696 3.602768 3.364972 10.019710 3.476148 13 C 3.302529 4.417278 2.968439 10.002863 4.296659 14 C 4.614012 5.899770 2.476770 10.046215 5.732268 15 C 5.742558 6.936211 3.180525 10.374213 6.786781 16 C 4.724147 6.439218 1.300447 8.885830 5.993808 17 C 6.059963 8.063305 2.302774 7.749629 7.372316 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219256 10.361578 6.488546 1.157307 9.072178 20 C 5.629152 7.863277 2.467350 5.383864 6.848495 21 C 6.532322 8.778756 3.729627 4.825811 7.706466 22 C 7.247126 9.492269 4.874526 3.504984 8.312781 23 C 7.167499 9.375372 5.086739 2.591423 8.141100 24 C 6.351847 8.521004 4.254072 3.506079 7.329301 25 C 5.530209 7.726130 2.875810 4.827494 6.642046 26 C 4.028882 4.377162 4.428328 11.341601 4.662741 27 C 4.402959 4.488231 5.190650 11.520690 4.788670 28 C 5.485126 5.063764 6.536613 12.836567 5.635139 29 C 6.175028 5.519184 7.206667 13.918821 6.306756 30 C 5.915144 5.425254 6.682980 13.780662 6.211378 31 C 4.909172 4.872593 5.357296 12.556624 5.437313 32 H 2.098146 2.150840 6.352818 9.612536 1.081002 33 H 3.229708 2.145554 6.158303 12.254479 3.146472 34 H 3.240295 5.024781 1.926593 8.153872 4.379516 35 H 5.091816 6.134265 3.316793 10.937735 6.148445 36 H 6.934130 8.957821 3.345121 7.701201 8.231024 37 H 6.902305 9.100751 4.065609 5.629547 8.100327 38 H 8.074648 10.298554 5.830892 3.486540 9.107554 39 H 6.608462 8.666990 4.894242 3.488627 7.466207 40 H 5.124983 7.217471 2.531488 5.640640 6.215276 41 H 4.196918 4.556780 4.942401 10.723180 4.594485 42 H 7.120798 6.243618 8.279354 14.921383 7.130497 43 H 6.708261 6.092755 7.438250 14.686553 6.977187 44 H 3.264805 3.956934 4.075647 10.947796 4.120872 45 H 2.523658 4.182058 2.755783 9.192136 3.748615 46 H 5.638685 6.963336 3.005654 9.656868 6.667038 47 H 6.640036 7.924741 3.473641 10.551818 7.746007 48 H 6.091833 6.952067 4.187238 11.338766 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551768 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526551 1.506890 2.481697 17 C 7.237826 4.808625 4.825705 3.916772 4.665462 18 C 6.683509 4.390950 4.276058 3.673052 4.351095 19 C 10.353785 8.949651 8.925087 8.920532 9.277440 20 C 7.387544 5.362554 5.286355 4.937424 5.489187 21 C 8.365395 6.396212 6.523610 6.143408 6.775213 22 C 9.237263 7.470452 7.588001 7.340626 7.892489 23 C 9.237456 7.659379 7.622366 7.539138 7.942400 24 C 8.361382 6.822381 6.598001 6.600061 6.885375 25 C 7.393866 5.630903 5.346540 5.240357 5.574673 26 C 3.312233 2.515427 1.525467 2.537261 2.998428 27 C 3.733263 3.583270 2.536151 3.621077 3.663088 28 C 4.392403 4.718429 3.805988 4.763872 4.652943 29 C 4.696465 5.075807 4.348174 5.118548 5.093227 30 C 4.363303 4.385911 3.844229 4.417130 4.635801 31 C 3.673407 3.103700 2.557324 3.122600 3.616083 32 H 3.130963 4.462805 5.222111 6.635889 7.636987 33 H 1.080384 2.861606 3.594198 4.875566 5.920575 34 H 4.389717 2.661077 1.930696 2.485963 3.081548 35 H 4.913536 2.739266 2.163948 1.091797 2.153539 36 H 8.161034 5.769740 5.885202 4.952577 5.662045 37 H 8.606999 6.548223 6.812039 6.305743 7.047740 38 H 10.069887 8.328731 8.547223 8.269709 8.869801 39 H 8.610282 7.278865 6.939966 7.076444 7.228397 40 H 6.852120 5.148916 4.634683 4.618808 4.803947 41 H 4.024896 3.829150 2.732845 3.865112 3.816754 42 H 5.526596 6.122712 5.430972 6.168526 6.056247 43 H 5.006308 5.062278 4.689683 5.088593 5.346712 44 H 2.723271 1.089737 2.184721 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736658 4.182305 46 H 6.074401 4.221434 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763083 10.292236 6.769296 27 C 4.877804 7.244398 6.563977 10.535789 7.381048 28 C 6.127380 8.531597 7.912612 11.871851 8.758438 29 C 6.575978 8.989106 8.555117 12.914868 9.551436 30 C 5.869775 8.217958 7.963215 12.726332 9.094279 31 C 4.530913 6.860411 6.611952 11.482049 7.765374 32 H 6.779011 7.973420 7.071319 8.866954 7.150497 33 H 5.740633 7.649354 7.230130 11.270892 8.083606 34 H 2.445985 4.195745 3.181162 7.097615 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783509 4.021958 2.686501 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781190 6.924265 42 H 7.639222 10.054425 9.630717 13.933065 10.621334 43 H 6.510205 8.773479 8.659130 13.614188 9.865133 44 H 3.389478 5.162138 5.012132 9.861811 6.124743 45 H 2.567879 3.954249 3.546389 8.108515 4.479403 46 H 2.769444 4.792781 4.198929 8.597058 5.102475 47 H 2.685321 4.465115 4.391717 9.445830 5.586989 48 H 3.436883 5.698995 5.407386 10.257702 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029012 7.928263 6.721065 27 C 8.705564 9.613121 9.370696 8.156618 7.073586 28 C 10.085680 10.994660 10.729913 9.494980 8.434874 29 C 10.841096 11.849037 11.710621 10.531134 9.390515 30 C 10.317587 11.424338 11.447892 10.363320 9.135150 31 C 8.963807 10.093230 10.176065 9.142616 7.883901 32 H 7.917768 8.355858 8.079539 7.322090 6.826716 33 H 9.088050 10.045303 10.103827 9.211419 8.163305 34 H 5.109470 5.999510 5.842554 4.729562 3.542732 35 H 6.797259 8.065741 8.394294 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686970 7.420014 6.437872 42 H 11.917880 12.915121 12.748393 11.548518 10.429301 43 H 11.041048 12.199889 12.307100 11.269280 10.008635 44 H 7.079170 8.231564 8.542487 7.773676 6.544823 45 H 5.410670 6.504533 6.799885 6.087507 4.905384 46 H 6.455626 7.444950 7.325055 6.171701 4.940301 47 H 6.781532 7.939874 8.095304 7.133417 5.819744 48 H 7.837387 8.942271 8.944812 7.837677 6.554633 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441413 7.202611 7.212397 33 H 3.159434 3.675147 4.079843 4.074795 3.605334 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332945 9.145104 10.510868 11.152284 10.504651 38 H 10.048687 10.634206 12.017459 12.841773 12.370603 39 H 8.152583 8.197113 9.483136 10.611956 10.585449 40 H 5.907099 6.143075 7.482421 8.487846 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916946 4.971736 4.037023 45 H 3.460847 4.488794 5.708103 6.128456 5.422337 46 H 3.319676 3.649365 4.728942 5.435010 5.218841 47 H 4.008403 4.724706 5.634920 5.958560 5.406879 48 H 2.672289 3.194732 3.928172 4.238164 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010022 4.969385 0.000000 35 H 2.826929 7.126645 4.785352 3.487392 0.000000 36 H 7.859425 8.783205 8.577356 5.236170 5.210872 37 H 9.129111 8.378821 9.263281 5.637379 6.806624 38 H 11.024140 9.108307 10.881039 7.021767 8.932121 39 H 9.440378 7.369197 9.486255 5.014732 8.081935 40 H 7.132107 6.466874 7.583385 2.759718 5.632363 41 H 3.363346 5.283849 4.234971 3.181685 4.520637 42 H 3.383818 7.982215 4.839176 6.933179 6.051492 43 H 2.132396 7.998773 4.107299 6.554534 4.561648 44 H 2.797582 5.158134 2.682902 3.643479 2.564173 45 H 4.097905 4.599054 3.786457 2.557938 3.027848 46 H 4.243012 7.410252 6.252584 2.657544 3.060027 47 H 4.430191 8.593118 6.840826 3.887163 2.515055 48 H 3.071200 7.888893 5.748350 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818535 10.104442 7.357848 5.461409 42 H 11.090580 12.234564 13.913025 11.588408 9.506416 43 H 9.720784 11.144219 13.114242 11.544322 9.240883 44 H 6.057818 7.089701 9.035818 8.288305 6.108090 45 H 4.862738 5.513400 7.320684 6.657473 4.598189 46 H 5.800478 6.886157 8.469134 6.398769 4.061222 47 H 5.352206 6.962523 8.868288 7.552947 5.162332 48 H 6.692199 8.111069 9.929691 8.105331 5.719438 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388984 6.052365 4.763450 4.409807 47 H 4.893705 6.871957 5.985337 4.911933 4.828102 48 H 3.557455 5.133456 4.547530 4.419070 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714340215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000028 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2740 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000414 0.000000106 2 9 0.000000260 0.000000963 0.000000577 3 9 -0.000000067 0.000000503 0.000000004 4 8 -0.000000047 -0.000000045 -0.000000008 5 7 0.000000467 -0.000000050 0.000000590 6 7 0.000000322 -0.000000431 0.000000215 7 7 0.000000936 -0.000000312 0.000000717 8 7 -0.000000046 0.000000220 -0.000000208 9 7 -0.000000440 -0.000001877 -0.000000871 10 6 0.000000798 -0.000000425 0.000000228 11 6 0.000000584 -0.000000306 0.000000499 12 6 0.000000509 0.000000337 0.000000289 13 6 -0.000000097 0.000000186 0.000000095 14 6 -0.000000068 0.000000622 -0.000000040 15 6 -0.000000451 0.000000658 -0.000000153 16 6 -0.000000084 0.000000212 -0.000000090 17 6 -0.000000046 0.000000088 -0.000000094 18 6 -0.000000346 -0.000000257 0.000000064 19 6 -0.000000550 -0.000001431 -0.000000919 20 6 -0.000000199 -0.000000466 -0.000000469 21 6 -0.000000176 -0.000000674 -0.000000289 22 6 -0.000000163 -0.000001024 -0.000000441 23 6 -0.000000328 -0.000001210 -0.000000615 24 6 -0.000000405 -0.000001059 -0.000000575 25 6 -0.000000406 -0.000000637 -0.000000497 26 6 0.000000073 0.000000518 0.000000203 27 6 -0.000000086 0.000000455 0.000000152 28 6 -0.000000145 0.000000720 0.000000114 29 6 0.000000120 0.000000882 0.000000382 30 6 0.000000169 0.000001006 0.000000515 31 6 0.000000325 0.000000728 0.000000261 32 1 0.000000706 -0.000000860 0.000000401 33 1 0.000000720 0.000000261 0.000000668 34 1 -0.000000091 -0.000000055 -0.000000177 35 1 0.000000055 0.000000706 0.000000275 36 1 -0.000000122 0.000000015 -0.000000098 37 1 -0.000000055 -0.000000545 -0.000000222 38 1 -0.000000174 -0.000001133 -0.000000507 39 1 -0.000000576 -0.000001165 -0.000000786 40 1 -0.000000435 -0.000000576 -0.000000518 41 1 -0.000000124 0.000000203 -0.000000059 42 1 0.000000104 0.000001075 0.000000392 43 1 0.000000311 0.000001235 0.000000619 44 1 0.000000465 0.000000353 0.000000553 45 1 0.000000334 -0.000000032 0.000000282 46 1 -0.000000496 0.000000482 -0.000000300 47 1 -0.000000509 0.000000848 -0.000000180 48 1 -0.000000402 0.000000880 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000054 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 7.73D-12 DEPred=-1.77D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.66533191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00000 0.00000 1.26337 D6 -0.84483 0.00000 0.00000 0.00000 0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 0.00000 0.00000 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59596 -0.00000 0.00000 -0.00002 -0.00002 -0.59598 D19 -2.63599 -0.00000 0.00000 -0.00002 -0.00002 -2.63601 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 -3.14102 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0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 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=-2.732856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926585 6.672194 2 9 0 -1.993583 10.817236 2.821823 3 9 0 2.363546 9.382192 -0.058458 4 8 0 1.085030 8.419801 4.465500 5 7 0 1.126385 11.195091 5.090720 6 7 0 2.138356 10.916544 5.943570 7 7 0 2.709316 12.614128 4.570794 8 7 0 -0.491436 7.381731 6.489787 9 7 0 3.767685 4.254617 11.992268 10 6 0 3.059548 11.790701 5.592837 11 6 0 1.488262 12.206429 4.283103 12 6 0 -0.102297 10.427914 5.114145 13 6 0 -0.055356 9.191512 4.177612 14 6 0 -1.350359 8.337799 4.372576 15 6 0 -1.366094 7.115845 3.443472 16 6 0 -1.476983 7.878973 5.802319 17 6 0 -2.193305 7.229889 8.033599 18 6 0 -0.873910 7.013867 7.765439 19 6 0 2.984733 4.723054 11.280289 20 6 0 0.121517 6.431388 8.682719 21 6 0 -0.114387 6.372653 10.060456 22 6 0 0.817965 5.811186 10.914697 23 6 0 2.013825 5.303016 10.398434 24 6 0 2.264742 5.363681 9.025162 25 6 0 1.323228 5.924321 8.178948 26 6 0 0.067495 9.650294 2.727965 27 6 0 1.176738 9.297971 1.963413 28 6 0 1.279857 9.738294 0.655712 29 6 0 0.315431 10.527904 0.056545 30 6 0 -0.796430 10.886757 0.807886 31 6 0 -0.896783 10.445713 2.113905 32 1 0 4.015547 11.841464 6.094888 33 1 0 0.838757 12.610016 3.519893 34 1 0 0.919198 7.979480 5.321644 35 1 0 -2.207799 8.972045 4.139018 36 1 0 -2.743521 7.004410 8.934286 37 1 0 -1.027599 6.783588 10.475242 38 1 0 0.628524 5.771686 11.980933 39 1 0 3.192400 4.969836 8.626556 40 1 0 1.512485 5.966236 7.113616 41 1 0 1.953122 8.682003 2.395798 42 1 0 0.435094 10.851225 -0.970230 43 1 0 -1.586111 11.502904 0.395101 44 1 0 -0.929108 11.081869 4.838006 45 1 0 -0.242587 10.104493 6.144837 46 1 0 -0.482452 6.499397 3.616566 47 1 0 -2.255725 6.510056 3.627332 48 1 0 -1.374952 7.425215 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479503 3.876193 5.597429 2.845143 0.000000 6 N 5.970038 5.179584 6.199136 3.086731 1.352415 7 N 7.663374 5.329633 5.656408 4.499086 2.188530 8 N 2.551467 5.245293 7.418374 2.767774 4.372235 9 N 9.342496 12.663224 13.171319 9.010973 10.137949 10 C 7.248499 5.844681 6.182433 4.066027 2.084225 11 C 6.630735 4.023487 5.252770 3.812402 1.343877 12 C 4.117060 2.997211 5.824924 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875195 2.438541 3.848910 15 C 3.698398 3.805324 5.595539 2.958523 5.056296 16 C 1.734964 4.217063 7.166452 2.939981 4.275574 17 C 1.718592 6.330209 9.533031 4.989459 5.950101 18 C 2.540229 6.337083 8.792238 4.087015 5.351441 19 C 8.188026 11.552850 12.274389 7.982240 9.146118 20 C 3.985085 7.619673 9.494320 4.760996 6.050213 21 C 4.700178 8.699627 10.843888 6.077248 7.035175 22 C 6.072749 9.922699 11.642639 6.961920 7.937270 23 C 6.758695 10.191712 11.229808 6.765850 7.979720 24 C 6.291631 9.292793 9.933295 5.614455 7.126080 25 C 4.977396 7.977508 8.994109 4.480385 6.112029 26 C 5.272503 2.370360 3.620481 2.359771 3.015005 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947249 5.142539 30 C 6.921648 2.343918 3.605512 4.796239 4.704780 31 C 5.608282 1.357258 4.059555 3.682649 3.676440 32 H 8.034947 6.918934 6.829407 4.790679 3.126245 33 H 6.814273 3.423962 5.054546 4.302642 2.133598 34 H 4.124317 4.773496 5.744497 0.976916 3.230543 35 H 2.846437 2.277195 6.219664 3.354741 4.118792 36 H 2.454007 7.243083 10.611571 6.052370 6.878297 37 H 4.423936 8.705071 11.367121 6.577035 7.286568 38 H 6.769692 10.780645 12.688301 7.981393 8.782722 39 H 7.115328 9.735575 9.776776 5.801521 7.451466 40 H 4.919002 7.365066 7.989475 3.635274 5.619796 41 H 6.570231 4.507461 2.584973 2.259646 3.776468 42 H 8.865949 4.503254 2.590041 5.990109 6.109930 43 H 7.357142 2.554438 4.505876 5.762696 5.431502 44 H 4.185143 2.295241 6.140508 3.358887 2.074062 45 H 3.535591 3.823142 6.767165 2.724138 2.043196 46 H 4.195035 4.643152 5.469554 2.620237 5.177936 47 H 3.434895 4.389688 6.570531 3.938311 5.960681 48 H 4.593035 3.474039 4.882176 3.364402 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426922 0.000000 9 N 9.144546 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731756 9.911950 0.000000 11 C 2.200812 1.319075 5.662717 11.307444 2.087384 12 C 2.438695 3.602768 3.364974 10.019727 3.476148 13 C 3.302532 4.417274 2.968438 10.002871 4.296658 14 C 4.614009 5.899767 2.476771 10.046216 5.732264 15 C 5.742559 6.936206 3.180528 10.374210 6.786779 16 C 4.724137 6.439212 1.300447 8.885829 5.993798 17 C 6.059945 8.063297 2.302774 7.749626 7.372299 18 C 5.255839 7.376191 1.381629 6.857401 6.558234 19 C 8.219260 10.361575 6.488546 1.157307 9.072175 20 C 5.629138 7.863263 2.467350 5.383863 6.848477 21 C 6.532270 8.778707 3.729623 4.825811 7.706409 22 C 7.247083 9.492225 4.874523 3.504984 8.312731 23 C 7.167498 9.375365 5.086740 2.591423 8.141092 24 C 6.351887 8.521034 4.254077 3.506078 7.329335 25 C 5.530247 7.726159 2.875815 4.827494 6.642077 26 C 4.028892 4.377163 4.428327 11.341607 4.662748 27 C 4.402969 4.488221 5.190649 11.520692 4.788673 28 C 5.485138 5.063759 6.536612 12.836569 5.635147 29 C 6.175044 5.519191 7.206666 13.918825 6.306771 30 C 5.915159 5.425270 6.682980 13.780669 6.211396 31 C 4.909185 4.872606 5.357297 12.556631 5.437327 32 H 2.098146 2.150840 6.352799 9.612532 1.081002 33 H 3.229708 2.145554 6.158299 12.254487 3.146472 34 H 3.240291 5.024765 1.926590 8.153876 4.379504 35 H 5.091812 6.134266 3.316792 10.937736 6.148444 36 H 6.934112 8.957815 3.345121 7.701196 8.231008 37 H 6.902221 9.100673 4.065600 5.629547 8.100237 38 H 8.074584 10.298489 5.830887 3.486540 9.107480 39 H 6.608536 8.667051 4.894249 3.488626 7.466278 40 H 5.125064 7.217536 2.531500 5.640639 6.215350 41 H 4.196924 4.556759 4.942400 10.723182 4.594480 42 H 7.120815 6.243626 8.279353 14.921386 7.130514 43 H 6.708277 6.092777 7.438250 14.686561 6.977208 44 H 3.264804 3.956938 4.075654 10.947817 4.120873 45 H 2.523653 4.182059 2.755784 9.192158 3.748613 46 H 5.638685 6.963324 3.005660 9.656867 6.667032 47 H 6.640033 7.924737 3.473640 10.551806 7.746002 48 H 6.091841 6.952067 4.187241 11.338766 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544830 1.563288 0.000000 15 C 5.896302 3.918946 2.562302 1.535140 0.000000 16 C 5.461462 2.976650 2.526550 1.506891 2.481697 17 C 7.237824 4.808627 4.825705 3.916773 4.665464 18 C 6.683503 4.390952 4.276058 3.673053 4.351097 19 C 10.353788 8.949666 8.925093 8.920533 9.277438 20 C 7.387537 5.362559 5.286356 4.937424 5.489188 21 C 8.365359 6.396193 6.523596 6.143404 6.775219 22 C 9.237232 7.470439 7.587991 7.340623 7.892494 23 C 9.237456 7.659391 7.622372 7.539139 7.942399 24 C 8.361413 6.822417 6.598021 6.600067 6.885369 25 C 7.393897 5.630940 5.346561 5.240363 5.574667 26 C 3.312229 2.515428 1.525467 2.537262 2.998427 27 C 3.733247 3.583268 2.536151 3.621079 3.663092 28 C 4.392390 4.718427 3.805988 4.763875 4.652946 29 C 4.696464 5.075807 4.348174 5.118549 5.093226 30 C 4.363312 4.385912 3.844229 4.417130 4.635796 31 C 3.673416 3.103702 2.557324 3.122599 3.616078 32 H 3.130963 4.462804 5.222111 6.635885 7.636986 33 H 1.080384 2.861607 3.594190 4.875565 5.920569 34 H 4.389704 2.661079 1.930696 2.485963 3.081552 35 H 4.913539 2.739263 2.163947 1.091797 2.153540 36 H 8.161035 5.769742 5.885202 4.952578 5.662046 37 H 8.606936 6.548180 6.812012 6.305734 7.047749 38 H 10.069838 8.328706 8.547205 8.269704 8.869809 39 H 8.610339 7.278920 6.939998 7.076452 7.228387 40 H 6.852182 5.148978 4.634723 4.618819 4.803934 41 H 4.024872 3.829147 2.732846 3.865116 3.816762 42 H 5.526595 6.122712 5.430973 6.168527 6.056245 43 H 5.006324 5.062280 4.689683 5.088592 5.346705 44 H 2.723276 1.089737 2.184722 2.814959 4.226705 45 H 3.298489 1.089316 2.176824 2.736654 4.182303 46 H 6.074388 4.221434 2.782924 2.168994 1.091234 47 H 6.848075 4.711419 3.512070 2.171571 1.091891 48 H 5.883468 4.244816 2.833998 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792441 24 C 5.542013 4.933570 3.763131 2.452425 2.418817 25 C 4.160553 3.753883 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763083 10.292241 6.769296 27 C 4.877805 7.244398 6.563976 10.535790 7.381047 28 C 6.127381 8.531598 7.912612 11.871852 8.758437 29 C 6.575979 8.989107 8.555117 12.914871 9.551436 30 C 5.869776 8.217960 7.963216 12.726337 9.094280 31 C 4.530914 6.860413 6.611953 11.482055 7.765376 32 H 6.778998 7.973397 7.071295 8.866945 7.150472 33 H 5.740635 7.649360 7.230129 11.270897 8.083604 34 H 2.445983 4.195743 3.181160 7.097619 3.785460 35 H 2.120252 4.266507 4.331818 9.798677 5.703146 36 H 3.489728 1.079267 2.204935 6.597061 2.932591 37 H 4.820583 2.742203 2.723909 4.581780 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184054 5.870712 4.631896 2.673261 3.401412 40 H 3.783514 4.021948 2.686501 4.590662 2.147846 41 H 4.900496 7.147468 6.293475 9.781190 6.924263 42 H 7.639224 10.054426 9.630717 13.933067 10.621333 43 H 6.510206 8.773482 8.659131 13.614194 9.865134 44 H 3.389485 5.162146 5.012140 9.861830 6.124754 45 H 2.567877 3.954247 3.546390 8.108535 4.479410 46 H 2.769446 4.792787 4.198936 8.597058 5.102481 47 H 2.685319 4.465114 4.391715 9.445820 5.586985 48 H 3.436883 5.698995 5.407389 10.257703 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033769 9.073287 9.029016 7.928280 6.721082 27 C 8.705549 9.613109 9.370697 8.156634 7.073601 28 C 10.085667 10.994648 10.729914 9.494995 8.434889 29 C 10.841084 11.849027 11.710623 10.531149 9.390530 30 C 10.317576 11.424330 11.447896 10.363337 9.135166 31 C 8.963796 10.093223 10.176070 9.142634 7.883919 32 H 7.917700 8.355796 8.079524 7.322123 6.826746 33 H 9.088022 10.045280 10.103830 9.211448 8.163334 34 H 5.109455 5.999499 5.842557 4.729580 3.542753 35 H 6.797253 8.065736 8.394294 7.543097 6.170721 36 H 2.929117 4.246175 5.260305 5.270953 4.274994 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061005 8.686969 7.420029 6.437887 42 H 11.917868 12.915110 12.748394 11.548532 10.429315 43 H 11.041038 12.199882 12.307105 11.269297 10.008651 44 H 7.079157 8.231557 8.542503 7.773713 6.544861 45 H 5.410650 6.504523 6.799902 6.087550 4.905427 46 H 6.455637 7.444960 7.325057 6.171696 4.940295 47 H 6.781540 7.939878 8.095296 7.133397 5.819724 48 H 7.837392 8.942276 8.944814 7.837676 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621145 6.441426 7.202631 7.212419 33 H 3.159423 3.675120 4.079816 4.074782 3.605336 34 H 3.200655 3.616968 4.999443 5.880499 5.636458 35 H 2.761893 4.036654 4.988417 5.045193 4.093229 36 H 7.308963 8.319971 9.601900 10.029282 9.214237 37 H 8.332919 9.145078 10.510843 11.152259 10.504628 38 H 10.048670 10.634186 12.017439 12.841755 12.370587 39 H 8.152613 8.197140 9.483162 10.611982 10.585476 40 H 5.907133 6.143108 7.482451 8.487874 8.324953 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971733 4.037021 45 H 3.460847 4.488793 5.708103 6.128455 5.422336 46 H 3.319670 3.649362 4.728937 5.435001 5.218830 47 H 4.008404 4.724711 5.634925 5.958563 5.406878 48 H 2.672290 3.194742 3.928180 4.238164 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475132 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010010 4.969371 0.000000 35 H 2.826931 7.126642 4.785358 3.487392 0.000000 36 H 7.859428 8.783181 8.577365 5.236168 5.210872 37 H 9.129087 8.378719 9.263230 5.637353 6.806611 38 H 11.024125 9.108219 10.881000 7.021750 8.932114 39 H 9.440406 7.369273 9.486305 5.014762 8.081944 40 H 7.132139 6.466949 7.583441 2.759765 5.632374 41 H 3.363346 5.283849 4.234937 3.181684 4.520642 42 H 3.383818 7.982237 4.839163 6.933178 6.051497 43 H 2.132395 7.998798 4.107312 6.554534 4.561650 44 H 2.797582 5.158134 2.682910 3.643482 2.564174 45 H 4.097904 4.599051 3.786461 2.557943 3.027838 46 H 4.243002 7.410246 6.252568 2.657548 3.060027 47 H 4.430190 8.593113 6.840825 3.887163 2.515057 48 H 3.071192 7.888900 5.748344 3.758136 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.708753 2.456378 0.000000 39 H 6.282464 4.951335 4.297472 0.000000 40 H 4.744073 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818509 10.104421 7.357876 5.461443 42 H 11.090583 12.234540 13.913006 11.588432 9.506443 43 H 9.720788 11.144196 13.114227 11.544348 9.240911 44 H 6.057828 7.089665 9.035799 8.288358 6.108149 45 H 4.862737 5.513353 7.320660 6.657534 4.598258 46 H 5.800484 6.886173 8.469147 6.398757 4.061206 47 H 5.352204 6.962541 8.868298 7.552918 5.162297 48 H 6.692199 8.111075 9.929697 8.105327 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970750 4.510912 0.000000 45 H 4.571642 7.186170 6.067954 1.770419 0.000000 46 H 3.490855 6.388975 6.052353 4.763451 4.409808 47 H 4.893713 6.871960 5.985335 4.911936 4.828098 48 H 3.557470 5.133457 4.547519 4.419068 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712460466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000032 0.000008 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000555 0.000000022 2 9 0.000000388 0.000000854 0.000000490 3 9 -0.000000300 0.000000565 0.000000087 4 8 -0.000000091 0.000000063 -0.000000128 5 7 0.000000538 -0.000000229 0.000000404 6 7 0.000000935 -0.000000520 0.000000290 7 7 0.000000603 -0.000000461 0.000000469 8 7 -0.000000498 -0.000000177 -0.000000040 9 7 -0.000000547 -0.000001722 -0.000000995 10 6 0.000000481 -0.000000662 0.000000610 11 6 0.000000813 0.000000455 0.000000490 12 6 0.000000202 -0.000000046 0.000000401 13 6 0.000000137 0.000000423 0.000000223 14 6 -0.000000038 0.000000548 0.000000185 15 6 -0.000000340 0.000000628 -0.000000150 16 6 0.000000023 0.000000279 0.000000198 17 6 -0.000000128 0.000000069 0.000000054 18 6 0.000000132 -0.000000058 -0.000000695 19 6 -0.000000295 -0.000001634 -0.000000641 20 6 -0.000000287 -0.000000549 -0.000000206 21 6 -0.000000166 -0.000000757 -0.000000415 22 6 -0.000000395 -0.000001042 -0.000000559 23 6 -0.000000358 -0.000001180 -0.000000670 24 6 -0.000000472 -0.000000851 -0.000000766 25 6 -0.000000350 -0.000000641 -0.000000486 26 6 0.000000119 0.000000492 0.000000218 27 6 0.000000026 0.000000353 -0.000000024 28 6 0.000000175 0.000000483 0.000000141 29 6 0.000000097 0.000000968 0.000000276 30 6 0.000000248 0.000001065 0.000000385 31 6 -0.000000072 0.000000958 0.000000596 32 1 0.000000686 -0.000000854 0.000000291 33 1 0.000000690 0.000000212 0.000000662 34 1 -0.000000159 -0.000000131 -0.000000024 35 1 -0.000000053 0.000000777 0.000000150 36 1 -0.000000116 0.000000028 -0.000000041 37 1 -0.000000105 -0.000000668 -0.000000215 38 1 -0.000000216 -0.000001267 -0.000000455 39 1 -0.000000461 -0.000001020 -0.000000745 40 1 -0.000000386 -0.000000424 -0.000000460 41 1 -0.000000177 0.000000182 -0.000000066 42 1 0.000000103 0.000001075 0.000000385 43 1 0.000000304 0.000001288 0.000000625 44 1 0.000000492 0.000000363 0.000000430 45 1 0.000000376 0.000000042 0.000000328 46 1 -0.000000571 0.000000491 -0.000000307 47 1 -0.000000534 0.000000829 -0.000000212 48 1 -0.000000388 0.000000850 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000129 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 7.73D-12 DEPred=-2.73D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.80890855D-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: 0.29550 0.70450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.396084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926582 6.672193 2 9 0 -1.993576 10.817246 2.821832 3 9 0 2.363533 9.382177 -0.058467 4 8 0 1.085029 8.419793 4.465497 5 7 0 1.126396 11.195085 5.090716 6 7 0 2.138376 10.916532 5.943553 7 7 0 2.709323 12.614128 4.570786 8 7 0 -0.491439 7.381733 6.489788 9 7 0 3.767687 4.254635 11.992276 10 6 0 3.059564 11.790693 5.592819 11 6 0 1.488266 12.206431 4.283104 12 6 0 -0.102287 10.427910 5.114147 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350361 8.337803 4.372578 15 6 0 -1.366103 7.115848 3.443473 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193310 7.229884 8.033597 18 6 0 -0.873914 7.013865 7.765439 19 6 0 2.984734 4.723067 11.280295 20 6 0 0.121514 6.431387 8.682720 21 6 0 -0.114408 6.372617 10.060453 22 6 0 0.817945 5.811154 10.914695 23 6 0 2.013824 5.303024 10.398439 24 6 0 2.264759 5.363724 9.025171 25 6 0 1.323243 5.924359 8.178955 26 6 0 0.067495 9.650293 2.727966 27 6 0 1.176733 9.297963 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315427 10.527903 0.056545 30 6 0 -0.796429 10.886762 0.807891 31 6 0 -0.896781 10.445717 2.113909 32 1 0 4.015568 11.841452 6.094862 33 1 0 0.838753 12.610024 3.519903 34 1 0 0.919198 7.979474 5.321642 35 1 0 -2.207798 8.972053 4.139021 36 1 0 -2.743527 7.004403 8.934283 37 1 0 -1.027636 6.783520 10.475235 38 1 0 0.628488 5.771626 11.980927 39 1 0 3.192432 4.969910 8.626570 40 1 0 1.512514 5.966300 7.113628 41 1 0 1.953115 8.681989 2.395790 42 1 0 0.435088 10.851224 -0.970230 43 1 0 -1.586108 11.502915 0.395110 44 1 0 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6.330210 9.533031 4.989462 5.950111 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188027 11.552844 12.274393 7.982239 9.146110 20 C 3.985085 7.619670 9.494323 4.760997 6.050215 21 C 4.700176 8.699634 10.843901 6.077262 7.035203 22 C 6.072747 9.922703 11.642651 6.961931 7.937291 23 C 6.758696 10.191706 11.229812 6.765849 7.979714 24 C 6.291633 9.292778 9.933287 5.614441 7.126049 25 C 4.977398 7.977494 8.994100 4.480369 6.111999 26 C 5.272505 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142536 30 C 6.921648 2.343918 3.605512 4.796239 4.704775 31 C 5.608283 1.357258 4.059555 3.682649 3.676435 32 H 8.034966 6.918925 6.829400 4.790682 3.126245 33 H 6.814275 3.423952 5.054571 4.302655 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230543 35 H 2.846438 2.277195 6.219661 3.354741 4.118792 36 H 2.454006 7.243083 10.611571 6.052374 6.878309 37 H 4.423932 8.705088 11.367142 6.577058 7.286619 38 H 6.769690 10.780655 12.688320 7.981410 8.782758 39 H 7.115332 9.735554 9.776760 5.801497 7.451414 40 H 4.919007 7.365043 7.989455 3.635240 5.619738 41 H 6.570231 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109927 43 H 7.357142 2.554438 4.505876 5.762696 5.431496 44 H 4.185147 2.295239 6.140511 3.358886 2.074062 45 H 3.535604 3.823142 6.767166 2.724136 2.043197 46 H 4.195028 4.643156 5.469553 2.620237 5.177939 47 H 3.434887 4.389689 6.570525 3.938311 5.960682 48 H 4.593031 3.474043 4.882168 3.364400 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439494 6.426928 0.000000 9 N 9.144538 11.228525 7.628648 0.000000 10 C 1.317482 1.358406 5.731763 9.911945 0.000000 11 C 2.200812 1.319075 5.662720 11.307438 2.087384 12 C 2.438696 3.602768 3.364970 10.019715 3.476148 13 C 3.302529 4.417277 2.968438 10.002867 4.296659 14 C 4.614011 5.899769 2.476771 10.046217 5.732266 15 C 5.742558 6.936210 3.180530 10.374217 6.786781 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059964 8.063309 2.302774 7.749628 7.372318 18 C 5.255851 7.376201 1.381629 6.857402 6.558248 19 C 8.219254 10.361574 6.488547 1.157307 9.072173 20 C 5.629147 7.863272 2.467351 5.383864 6.848488 21 C 6.532309 8.778744 3.729626 4.825811 7.706452 22 C 7.247114 9.492257 4.874526 3.504984 8.312768 23 C 7.167496 9.375367 5.086740 2.591423 8.141094 24 C 6.351851 8.521006 4.254075 3.506078 7.329303 25 C 5.530213 7.726132 2.875812 4.827494 6.642047 26 C 4.028885 4.377164 4.428327 11.341605 4.662744 27 C 4.402962 4.488229 5.190649 11.520693 4.788671 28 C 5.485130 5.063764 6.536612 12.836571 5.635143 29 C 6.175034 5.519189 7.206666 13.918824 6.306763 30 C 5.915150 5.425263 6.682979 13.780666 6.211386 31 C 4.909177 4.872600 5.357296 12.556627 5.437319 32 H 2.098146 2.150840 6.352808 9.612530 1.081002 33 H 3.229708 2.145554 6.158300 12.254480 3.146472 34 H 3.240290 5.024773 1.926592 8.153875 4.379508 35 H 5.091814 6.134265 3.316792 10.937736 6.148444 36 H 6.934133 8.957829 3.345121 7.701199 8.231028 37 H 6.902286 9.100734 4.065606 5.629547 8.100307 38 H 8.074633 10.298538 5.830891 3.486540 9.107536 39 H 6.608473 8.666998 4.894245 3.488627 7.466216 40 H 5.124995 7.217480 2.531493 5.640639 6.215286 41 H 4.196919 4.556773 4.942401 10.723184 4.594482 42 H 7.120805 6.243624 8.279353 14.921386 7.130505 43 H 6.708268 6.092766 7.438249 14.686557 6.977196 44 H 3.264805 3.956935 4.075648 10.947803 4.120872 45 H 2.523657 4.182059 2.755780 9.192142 3.748615 46 H 5.638685 6.963332 3.005662 9.656876 6.667036 47 H 6.640035 7.924740 3.473644 10.551819 7.746005 48 H 6.091836 6.952068 4.187243 11.338773 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799176 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976651 2.526551 1.506891 2.481697 17 C 7.237832 4.808632 4.825708 3.916773 4.665460 18 C 6.683509 4.390953 4.276059 3.673053 4.351097 19 C 10.353784 8.949655 8.925089 8.920534 9.277445 20 C 7.387541 5.362556 5.286356 4.937425 5.489190 21 C 8.365387 6.396209 6.523608 6.143407 6.775217 22 C 9.237255 7.470450 7.588000 7.340626 7.892493 23 C 9.237454 7.659382 7.622369 7.539139 7.942405 24 C 8.361386 6.822389 6.598006 6.600065 6.885380 25 C 7.393870 5.630911 5.346546 5.240360 5.574677 26 C 3.312233 2.515428 1.525467 2.537261 2.998426 27 C 3.733259 3.583269 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763873 4.652942 29 C 4.696468 5.075807 4.348174 5.118548 5.093225 30 C 4.363309 4.385911 3.844229 4.417129 4.635797 31 C 3.673413 3.103701 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875567 5.920574 34 H 4.389711 2.661076 1.930696 2.485964 3.081553 35 H 4.913537 2.739264 2.163947 1.091797 2.153539 36 H 8.161044 5.769749 5.885205 4.952577 5.662042 37 H 8.606986 6.548215 6.812034 6.305741 7.047743 38 H 10.069876 8.328727 8.547220 8.269709 8.869806 39 H 8.610291 7.278877 6.939974 7.076448 7.228402 40 H 6.852130 5.148930 4.634693 4.618813 4.803950 41 H 4.024888 3.829149 2.732846 3.865114 3.816758 42 H 5.526598 6.122712 5.430973 6.168526 6.056244 43 H 5.006317 5.062279 4.689683 5.088592 5.346706 44 H 2.723272 1.089737 2.184722 2.814957 4.226703 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074397 4.221435 2.782925 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292239 6.769297 27 C 4.877805 7.244399 6.563977 10.535791 7.381049 28 C 6.127381 8.531598 7.912613 11.871854 8.758439 29 C 6.575979 8.989107 8.555118 12.914871 9.551437 30 C 5.869776 8.217960 7.963216 12.726335 9.094280 31 C 4.530914 6.860414 6.611953 11.482052 7.765375 32 H 6.779007 7.973419 7.071312 8.866946 7.150487 33 H 5.740636 7.649363 7.230132 11.270892 8.083605 34 H 2.445985 4.195746 3.181162 7.097617 3.785461 35 H 2.120252 4.266507 4.331818 9.798677 5.703146 36 H 3.489727 1.079267 2.204936 6.597064 2.932591 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781193 6.924266 42 H 7.639223 10.054426 9.630718 13.933068 10.621334 43 H 6.510205 8.773482 8.659130 13.614191 9.865133 44 H 3.389483 5.162148 5.012137 9.861817 6.124747 45 H 2.567880 3.954256 3.546391 8.108521 4.479405 46 H 2.769445 4.792782 4.198934 8.597066 5.102482 47 H 2.685319 4.465109 4.391716 9.445832 5.586990 48 H 3.436883 5.698992 5.407389 10.257709 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073296 9.029015 7.928268 6.721069 27 C 8.705562 9.613120 9.370698 8.156624 7.073590 28 C 10.085679 10.994659 10.729915 9.494986 8.434879 29 C 10.841094 11.849036 11.710623 10.531139 9.390520 30 C 10.317585 11.424338 11.447894 10.363325 9.135155 31 C 8.963805 10.093230 10.176067 9.142621 7.883906 32 H 7.917750 8.355841 8.079529 7.322090 6.826715 33 H 9.088044 10.045298 10.103826 9.211424 8.163309 34 H 5.109467 5.999508 5.842556 4.729567 3.542737 35 H 6.797256 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270960 4.275001 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061017 8.686972 7.420019 6.437877 42 H 11.917878 12.915120 12.748395 11.548523 10.429305 43 H 11.041047 12.199888 12.307102 11.269285 10.008639 44 H 7.079169 8.231564 8.542492 7.773685 6.544832 45 H 5.410667 6.504532 6.799890 6.087517 4.905394 46 H 6.455634 7.444959 7.325063 6.171708 4.940307 47 H 6.781535 7.939877 8.095306 7.133417 5.819744 48 H 7.837391 8.942276 8.944819 7.837684 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621140 6.441418 7.202619 7.212407 33 H 3.159433 3.675140 4.079837 4.074795 3.605339 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045190 4.093227 36 H 7.308964 8.319972 9.601900 10.029281 9.214237 37 H 8.332939 9.145099 10.510863 11.152279 10.504646 38 H 10.048685 10.634203 12.017456 12.841770 12.370600 39 H 8.152591 8.197121 9.483144 10.611964 10.585457 40 H 5.907107 6.143084 7.482429 8.487853 8.324932 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984994 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319672 3.649362 4.728937 5.435003 5.218833 47 H 4.008403 4.724708 5.634921 5.958559 5.406876 48 H 2.672289 3.194736 3.928174 4.238161 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010014 4.969379 0.000000 35 H 2.826930 7.126643 4.785355 3.487393 0.000000 36 H 7.859428 8.783207 8.577368 5.236172 5.210872 37 H 9.129106 8.378797 9.263271 5.637374 6.806619 38 H 11.024138 9.108285 10.881030 7.021765 8.932118 39 H 9.440385 7.369205 9.486263 5.014740 8.081938 40 H 7.132115 6.466883 7.583395 2.759730 5.632367 41 H 3.363346 5.283848 4.234961 3.181685 4.520640 42 H 3.383818 7.982225 4.839176 6.933179 6.051494 43 H 2.132395 7.998784 4.107308 6.554534 4.561648 44 H 2.797583 5.158135 2.682904 3.643479 2.564173 45 H 4.097905 4.599053 3.786458 2.557938 3.027842 46 H 4.243005 7.410250 6.252579 2.657550 3.060027 47 H 4.430189 8.593116 6.840827 3.887166 2.515056 48 H 3.071194 7.888897 5.748349 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818531 10.104439 7.357856 5.461418 42 H 11.090582 12.234559 13.913022 11.588415 9.506423 43 H 9.720788 11.144214 13.114239 11.544329 9.240890 44 H 6.057830 7.089695 9.035816 8.288317 6.108103 45 H 4.862747 5.513391 7.320681 6.657487 4.598205 46 H 5.800478 6.886165 8.469143 6.398775 4.061227 47 H 5.352199 6.962526 8.868291 7.552946 5.162330 48 H 6.692195 8.111071 9.929696 8.105339 5.719444 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970752 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388976 6.052356 4.763450 4.409808 47 H 4.893709 6.871956 5.985334 4.911934 4.828101 48 H 3.557463 5.133454 4.547521 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4711671694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000018 -0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3342 933. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000488 0.000000089 2 9 0.000000285 0.000000925 0.000000525 3 9 -0.000000141 0.000000528 0.000000021 4 8 -0.000000086 0.000000012 -0.000000061 5 7 0.000000558 -0.000000149 0.000000399 6 7 0.000000433 -0.000000410 0.000000331 7 7 0.000000807 -0.000000337 0.000000542 8 7 -0.000000153 -0.000000122 -0.000000119 9 7 -0.000000461 -0.000001810 -0.000000904 10 6 0.000000658 -0.000000589 0.000000366 11 6 0.000000664 -0.000000020 0.000000609 12 6 0.000000400 0.000000127 0.000000368 13 6 0.000000082 0.000000356 0.000000126 14 6 -0.000000096 0.000000506 0.000000079 15 6 -0.000000372 0.000000687 -0.000000139 16 6 -0.000000198 0.000000385 -0.000000057 17 6 -0.000000102 0.000000063 -0.000000086 18 6 -0.000000174 -0.000000111 -0.000000157 19 6 -0.000000519 -0.000001484 -0.000000873 20 6 -0.000000253 -0.000000509 -0.000000351 21 6 -0.000000156 -0.000000686 -0.000000342 22 6 -0.000000140 -0.000001066 -0.000000513 23 6 -0.000000376 -0.000001179 -0.000000629 24 6 -0.000000459 -0.000001004 -0.000000589 25 6 -0.000000354 -0.000000699 -0.000000481 26 6 0.000000063 0.000000518 0.000000213 27 6 -0.000000057 0.000000423 0.000000080 28 6 -0.000000046 0.000000625 0.000000178 29 6 0.000000083 0.000000931 0.000000346 30 6 0.000000221 0.000001018 0.000000468 31 6 0.000000253 0.000000817 0.000000391 32 1 0.000000709 -0.000000853 0.000000346 33 1 0.000000707 0.000000230 0.000000646 34 1 -0.000000122 -0.000000091 -0.000000141 35 1 -0.000000001 0.000000731 0.000000218 36 1 -0.000000097 0.000000034 -0.000000084 37 1 -0.000000069 -0.000000554 -0.000000213 38 1 -0.000000178 -0.000001149 -0.000000494 39 1 -0.000000551 -0.000001123 -0.000000772 40 1 -0.000000430 -0.000000523 -0.000000518 41 1 -0.000000143 0.000000190 -0.000000067 42 1 0.000000100 0.000001075 0.000000395 43 1 0.000000314 0.000001253 0.000000617 44 1 0.000000497 0.000000360 0.000000503 45 1 0.000000356 0.000000007 0.000000311 46 1 -0.000000528 0.000000478 -0.000000300 47 1 -0.000000522 0.000000837 -0.000000195 48 1 -0.000000396 0.000000862 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.73D-11 DEPred=-8.40D-11 R= 2.06D-01 Trust test= 2.06D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.64371132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Quartic linear search produced a step of -0.45494. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 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1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 -0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.791393D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926571 6.672187 2 9 0 -1.993577 10.817250 2.821834 3 9 0 2.363530 9.382183 -0.058469 4 8 0 1.085029 8.419794 4.465495 5 7 0 1.126395 11.195081 5.090722 6 7 0 2.138369 10.916529 5.943568 7 7 0 2.709330 12.614114 4.570794 8 7 0 -0.491439 7.381731 6.489785 9 7 0 3.767692 4.254653 11.992280 10 6 0 3.059562 11.790684 5.592833 11 6 0 1.488273 12.206420 4.283106 12 6 0 -0.102290 10.427909 5.114148 13 6 0 -0.055355 9.191510 4.177611 14 6 0 -1.350361 8.337801 4.372575 15 6 0 -1.366101 7.115848 3.443468 16 6 0 -1.476985 7.878970 5.802317 17 6 0 -2.193312 7.229872 8.033591 18 6 0 -0.873914 7.013860 7.765434 19 6 0 2.984738 4.723080 11.280297 20 6 0 0.121514 6.431386 8.682717 21 6 0 -0.114400 6.372637 10.060452 22 6 0 0.817954 5.811177 10.914696 23 6 0 2.013826 5.303031 10.398439 24 6 0 2.264753 5.363712 9.025169 25 6 0 1.323236 5.924342 8.178952 26 6 0 0.067493 9.650295 2.727965 27 6 0 1.176730 9.297966 1.963408 28 6 0 1.279847 9.738291 0.655707 29 6 0 0.315425 10.527910 0.056546 30 6 0 -0.796431 10.886769 0.807893 31 6 0 -0.896782 10.445722 2.113911 32 1 0 4.015563 11.841441 6.094881 33 1 0 0.838767 12.610012 3.519900 34 1 0 0.919196 7.979473 5.321639 35 1 0 -2.207799 8.972050 4.139019 36 1 0 -2.743530 7.004387 8.934276 37 1 0 -1.027622 6.783553 10.475234 38 1 0 0.628503 5.771665 11.980930 39 1 0 3.192422 4.969887 8.626568 40 1 0 1.512502 5.966269 7.113622 41 1 0 1.953112 8.681990 2.395788 42 1 0 0.435085 10.851233 -0.970228 43 1 0 -1.586109 11.502923 0.395113 44 1 0 -0.929099 11.081868 4.838015 45 1 0 -0.242577 10.104484 6.144840 46 1 0 -0.482459 6.499399 3.616558 47 1 0 -2.255731 6.510060 3.627330 48 1 0 -1.374961 7.425220 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649285 4.234056 4.798646 0.000000 5 N 5.479515 3.876188 5.597435 2.845143 0.000000 6 N 5.970052 5.179581 6.199142 3.086731 1.352416 7 N 7.663386 5.329627 5.656415 4.499085 2.188530 8 N 2.551467 5.245291 7.418375 2.767774 4.372231 9 N 9.342497 12.663213 13.171324 9.010970 10.137923 10 C 7.248513 5.844675 6.182439 4.066026 2.084225 11 C 6.630746 4.023480 5.252777 3.812402 1.343877 12 C 4.117070 2.997209 5.824927 2.421363 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498920 14 C 2.846838 2.994360 5.875191 2.438541 3.848910 15 C 3.698391 3.805329 5.595532 2.958521 5.056296 16 C 1.734964 4.217064 7.166450 2.939983 4.275576 17 C 1.718592 6.330212 9.533031 4.989463 5.950110 18 C 2.540229 6.337082 8.792239 4.087017 5.351442 19 C 8.188026 11.552841 12.274394 7.982238 9.146096 20 C 3.985085 7.619670 9.494323 4.760997 6.050207 21 C 4.700176 8.699625 10.843895 6.077255 7.035180 22 C 6.072747 9.922695 11.642647 6.961925 7.937268 23 C 6.758695 10.191704 11.229813 6.765848 7.979702 24 C 6.291633 9.292783 9.933294 5.614447 7.126051 25 C 4.977398 7.977500 8.994107 4.480378 6.112005 26 C 5.272505 2.370360 3.620481 2.359772 3.015006 27 C 6.427277 3.618835 2.345969 2.653306 3.658097 28 C 7.589748 4.070819 1.345819 4.036195 4.670669 29 C 7.834295 3.614143 2.349607 4.947249 5.142540 30 C 6.921649 2.343918 3.605512 4.796239 4.704779 31 C 5.608285 1.357258 4.059555 3.682649 3.676438 32 H 8.034962 6.918929 6.829413 4.790678 3.126245 33 H 6.814282 3.423955 5.054553 4.302641 2.133599 34 H 4.124320 4.773495 5.744498 0.976917 3.230541 35 H 2.846438 2.277198 6.219659 3.354741 4.118794 36 H 2.454007 7.243086 10.611570 6.052374 6.878309 37 H 4.423932 8.705073 11.367131 6.577046 7.286586 38 H 6.769690 10.780643 12.688312 7.981401 8.782727 39 H 7.115331 9.735562 9.776772 5.801508 7.451424 40 H 4.919005 7.365056 7.989468 3.635258 5.619758 41 H 6.570230 4.507461 2.584973 2.259647 3.776475 42 H 8.865947 4.503254 2.590041 5.990109 6.109932 43 H 7.357144 2.554438 4.505876 5.762696 5.431500 44 H 4.185153 2.295238 6.140512 3.358886 2.074062 45 H 3.535604 3.823140 6.767167 2.724136 2.043196 46 H 4.195030 4.643156 5.469545 2.620234 5.177934 47 H 3.434884 4.389696 6.570523 3.938309 5.960681 48 H 4.593028 3.474046 4.882168 3.364403 5.265408 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439486 6.426919 0.000000 9 N 9.144517 11.228498 7.628647 0.000000 10 C 1.317482 1.358406 5.731753 9.911918 0.000000 11 C 2.200813 1.319075 5.662713 11.307418 2.087384 12 C 2.438696 3.602768 3.364969 10.019707 3.476148 13 C 3.302532 4.417273 2.968437 10.002864 4.296658 14 C 4.614010 5.899766 2.476771 10.046217 5.732264 15 C 5.742558 6.936204 3.180531 10.374221 6.786778 16 C 4.724140 6.439214 1.300447 8.885829 5.993801 17 C 6.059958 8.063308 2.302774 7.749627 7.372312 18 C 5.255842 7.376193 1.381629 6.857401 6.558238 19 C 8.219235 10.361549 6.488546 1.157307 9.072148 20 C 5.629134 7.863259 2.467351 5.383863 6.848473 21 C 6.532278 8.778715 3.729624 4.825811 7.706418 22 C 7.247084 9.492226 4.874524 3.504984 8.312733 23 C 7.167478 9.375346 5.086740 2.591423 8.141072 24 C 6.351851 8.521000 4.254076 3.506078 7.329298 25 C 5.530218 7.726132 2.875815 4.827494 6.642048 26 C 4.028892 4.377162 4.428327 11.341603 4.662747 27 C 4.402972 4.488225 5.190649 11.520693 4.788677 28 C 5.485142 5.063762 6.536612 12.836571 5.635151 29 C 6.175044 5.519190 7.206666 13.918823 6.306771 30 C 5.915158 5.425265 6.682979 13.780664 6.211393 31 C 4.909183 4.872602 5.357296 12.556625 5.437324 32 H 2.098146 2.150840 6.352797 9.612497 1.081002 33 H 3.229709 2.145554 6.158295 12.254462 3.146472 34 H 3.240289 5.024764 1.926591 8.153874 4.379503 35 H 5.091814 6.134266 3.316792 10.937735 6.148445 36 H 6.934127 8.957829 3.345121 7.701197 8.231023 37 H 6.902244 9.100696 4.065601 5.629547 8.100263 38 H 8.074593 10.298498 5.830888 3.486539 9.107492 39 H 6.608484 8.667000 4.894248 3.488626 7.466221 40 H 5.125018 7.217494 2.531498 5.640639 6.215304 41 H 4.196931 4.556766 4.942400 10.723184 4.594487 42 H 7.120816 6.243626 8.279353 14.921386 7.130514 43 H 6.708274 6.092770 7.438249 14.686554 6.977203 44 H 3.264804 3.956937 4.075648 10.947795 4.120873 45 H 2.523654 4.182059 2.755777 9.192134 3.748614 46 H 5.638683 6.963320 3.005665 9.656883 6.667029 47 H 6.640033 7.924736 3.473642 10.551819 7.746001 48 H 6.091841 6.952066 4.187244 11.338778 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388746 1.551769 0.000000 14 C 4.799173 2.544831 1.563288 0.000000 15 C 5.896301 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976651 2.526551 1.506891 2.481697 17 C 7.237834 4.808634 4.825708 3.916773 4.665459 18 C 6.683504 4.390951 4.276058 3.673053 4.351097 19 C 10.353766 8.949648 8.925087 8.920533 9.277447 20 C 7.387532 5.362552 5.286355 4.937425 5.489192 21 C 8.365364 6.396194 6.523600 6.143404 6.775219 22 C 9.237231 7.470436 7.587992 7.340624 7.892497 23 C 9.237439 7.659376 7.622367 7.539139 7.942408 24 C 8.361383 6.822394 6.598012 6.600067 6.885381 25 C 7.393873 5.630920 5.346553 5.240364 5.574677 26 C 3.312228 2.515428 1.525467 2.537261 2.998426 27 C 3.733251 3.583270 2.536151 3.621076 3.663087 28 C 4.392395 4.718429 3.805988 4.763872 4.652940 29 C 4.696465 5.075808 4.348174 5.118547 5.093224 30 C 4.363309 4.385912 3.844229 4.417130 4.635798 31 C 3.673412 3.103701 2.557324 3.122600 3.616081 32 H 3.130963 4.462804 5.222110 6.635885 7.636984 33 H 1.080384 2.861607 3.594189 4.875564 5.920568 34 H 4.389702 2.661076 1.930696 2.485963 3.081551 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161046 5.769750 5.885206 4.952577 5.662041 37 H 8.606954 6.548191 6.812020 6.305735 7.047746 38 H 10.069844 8.328706 8.547209 8.269705 8.869810 39 H 8.610296 7.278888 6.939984 7.076452 7.228403 40 H 6.852145 5.148949 4.634708 4.618819 4.803948 41 H 4.024879 3.829150 2.732846 3.865112 3.816753 42 H 5.526596 6.122713 5.430973 6.168526 6.056243 43 H 5.006319 5.062279 4.689683 5.088593 5.346709 44 H 2.723276 1.089737 2.184723 2.814960 4.226706 45 H 3.298489 1.089316 2.176824 2.736654 4.182303 46 H 6.074386 4.221433 2.782923 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883469 4.244817 2.833999 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792441 24 C 5.542013 4.933571 3.763131 2.452425 2.418817 25 C 4.160554 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292237 6.769296 27 C 4.877804 7.244399 6.563977 10.535791 7.381049 28 C 6.127380 8.531598 7.912613 11.871854 8.758439 29 C 6.575979 8.989108 8.555118 12.914870 9.551437 30 C 5.869776 8.217961 7.963216 12.726333 9.094280 31 C 4.530914 6.860415 6.611953 11.482050 7.765375 32 H 6.779001 7.973412 7.071300 8.866916 7.150469 33 H 5.740635 7.649367 7.230129 11.270876 8.083598 34 H 2.445984 4.195747 3.181162 7.097617 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204935 6.597062 2.932590 37 H 4.820583 2.742199 2.723909 4.581780 2.158159 38 H 6.859233 5.066606 4.644428 2.672500 3.401540 39 H 6.184054 5.870714 4.631897 2.673261 3.401412 40 H 3.783515 4.021951 2.686501 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781193 6.924266 42 H 7.639223 10.054426 9.630717 13.933067 10.621334 43 H 6.510206 8.773483 8.659131 13.614189 9.865133 44 H 3.389485 5.162152 5.012137 9.861811 6.124746 45 H 2.567878 3.954256 3.546389 8.108514 4.479401 46 H 2.769447 4.792784 4.198938 8.597073 5.102487 47 H 2.685317 4.465105 4.391713 9.445831 5.586988 48 H 3.436883 5.698991 5.407389 10.257713 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073289 9.029014 7.928274 6.721077 27 C 8.705555 9.613114 9.370698 8.156630 7.073598 28 C 10.085672 10.994654 10.729916 9.494992 8.434886 29 C 10.841088 11.849030 11.710623 10.531145 9.390527 30 C 10.317578 11.424331 11.447893 10.363331 9.135162 31 C 8.963797 10.093223 10.176066 9.142627 7.883913 32 H 7.917712 8.355800 8.079503 7.322082 6.826715 33 H 9.088025 10.045277 10.103813 9.211422 8.163312 34 H 5.109461 5.999503 5.842556 4.729573 3.542746 35 H 6.797252 8.065736 8.394293 7.543096 6.170721 36 H 2.929113 4.246172 5.260306 5.270956 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061013 8.686972 7.420026 6.437884 42 H 11.917872 12.915114 12.748395 11.548530 10.429313 43 H 11.041039 12.199881 12.307101 11.269291 10.008646 44 H 7.079156 8.231551 8.542487 7.773690 6.544841 45 H 5.410650 6.504517 6.799883 6.087522 4.905402 46 H 6.455641 7.444967 7.325070 6.171712 4.940310 47 H 6.781537 7.939879 8.095305 7.133412 5.819737 48 H 7.837394 8.942280 8.944823 7.837688 6.554642 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621148 6.441429 7.202630 7.212415 33 H 3.159422 3.675124 4.079821 4.074783 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308965 8.319972 9.601900 10.029282 9.214238 37 H 8.332926 9.145087 10.510851 11.152266 10.504633 38 H 10.048674 10.634194 12.017447 12.841760 12.370589 39 H 8.152602 8.197132 9.483156 10.611975 10.585467 40 H 5.907122 6.143098 7.482443 8.487867 8.324946 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488795 5.708104 6.128456 5.422336 46 H 3.319668 3.649355 4.728930 5.434998 5.218831 47 H 4.008404 4.724706 5.634920 5.958562 5.406881 48 H 2.672291 3.194737 3.928175 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010009 4.969369 0.000000 35 H 2.826931 7.126643 4.785358 3.487392 0.000000 36 H 7.859430 8.783199 8.577374 5.236172 5.210872 37 H 9.129092 8.378749 9.263245 5.637363 6.806611 38 H 11.024127 9.108234 10.881003 7.021757 8.932113 39 H 9.440395 7.369210 9.486267 5.014750 8.081942 40 H 7.132129 6.466900 7.583409 2.759747 5.632373 41 H 3.363347 5.283855 4.234944 3.181685 4.520638 42 H 3.383818 7.982237 4.839165 6.933179 6.051494 43 H 2.132395 7.998792 4.107306 6.554534 4.561650 44 H 2.797582 5.158134 2.682909 3.643480 2.564177 45 H 4.097904 4.599051 3.786461 2.557939 3.027841 46 H 4.243003 7.410243 6.252565 2.657547 3.060027 47 H 4.430193 8.593111 6.840824 3.887161 2.515058 48 H 3.071197 7.888899 5.748344 3.758137 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744078 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818520 10.104431 7.357868 5.461432 42 H 11.090582 12.234547 13.913012 11.588427 9.506437 43 H 9.720789 11.144200 13.114228 11.544339 9.240903 44 H 6.057835 7.089673 9.035796 8.288328 6.108123 45 H 4.862748 5.513365 7.320659 6.657498 4.598225 46 H 5.800480 6.886173 8.469152 6.398777 4.061226 47 H 5.352194 6.962531 8.868296 7.552939 5.162318 48 H 6.692193 8.111073 9.929700 8.105343 5.719447 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490844 6.388972 6.052355 4.763451 4.409806 47 H 4.893704 6.871958 5.985340 4.911938 4.828098 48 H 3.557462 5.133455 4.547524 4.419071 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714396783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000016 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000401 0.000000058 2 9 0.000000305 0.000000898 0.000000512 3 9 -0.000000172 0.000000551 0.000000039 4 8 -0.000000134 -0.000000060 -0.000000043 5 7 0.000000536 -0.000000270 0.000000400 6 7 0.000000493 -0.000000423 0.000000045 7 7 0.000000802 -0.000000254 0.000000550 8 7 -0.000000174 -0.000000078 -0.000000147 9 7 -0.000000610 -0.000001771 -0.000001042 10 6 0.000000691 -0.000000636 0.000000510 11 6 0.000000619 0.000000008 0.000000721 12 6 0.000000405 0.000000189 0.000000411 13 6 0.000000142 0.000000371 0.000000140 14 6 -0.000000117 0.000000508 0.000000082 15 6 -0.000000407 0.000000672 -0.000000155 16 6 -0.000000239 0.000000346 -0.000000108 17 6 -0.000000074 0.000000311 0.000000028 18 6 -0.000000187 -0.000000304 -0.000000197 19 6 -0.000000088 -0.000001696 -0.000000476 20 6 -0.000000212 -0.000000457 -0.000000318 21 6 -0.000000269 -0.000000863 -0.000000432 22 6 -0.000000367 -0.000000929 -0.000000454 23 6 -0.000000476 -0.000001140 -0.000000743 24 6 -0.000000440 -0.000000983 -0.000000830 25 6 -0.000000313 -0.000000446 -0.000000453 26 6 0.000000093 0.000000553 0.000000202 27 6 -0.000000090 0.000000421 0.000000090 28 6 0.000000029 0.000000573 0.000000171 29 6 0.000000059 0.000000950 0.000000329 30 6 0.000000208 0.000001011 0.000000455 31 6 0.000000226 0.000000789 0.000000460 32 1 0.000000727 -0.000000825 0.000000350 33 1 0.000000701 0.000000229 0.000000636 34 1 -0.000000060 -0.000000051 -0.000000109 35 1 0.000000003 0.000000742 0.000000220 36 1 -0.000000085 0.000000039 -0.000000092 37 1 -0.000000070 -0.000000621 -0.000000215 38 1 -0.000000182 -0.000001230 -0.000000459 39 1 -0.000000494 -0.000001116 -0.000000754 40 1 -0.000000423 -0.000000529 -0.000000507 41 1 -0.000000138 0.000000213 -0.000000058 42 1 0.000000104 0.000001077 0.000000387 43 1 0.000000307 0.000001258 0.000000616 44 1 0.000000463 0.000000322 0.000000454 45 1 0.000000354 0.000000067 0.000000313 46 1 -0.000000542 0.000000475 -0.000000282 47 1 -0.000000536 0.000000840 -0.000000219 48 1 -0.000000378 0.000000868 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000059 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 Trust test= 0.00D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.08832759D-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= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 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1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09787 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 -0.00000 -0.00000 -3.13486 D12 -3.11522 -0.00000 0.00000 -0.00001 -0.00001 -3.11523 D13 0.03498 -0.00000 0.00000 -0.00001 -0.00001 0.03497 D14 -1.56403 0.00000 0.00000 0.00002 0.00002 -1.56402 D15 2.57670 0.00000 0.00000 0.00002 0.00002 2.57672 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54647 0.00000 0.00000 0.00003 0.00003 1.54650 D18 -0.59598 0.00000 0.00000 0.00003 0.00003 -0.59595 D19 -2.63601 0.00000 0.00000 0.00003 0.00003 -2.63598 D20 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D26 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01286 D29 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 0.92206 0.00000 0.00000 0.00001 0.00001 0.92207 D31 3.03772 0.00000 0.00000 0.00001 0.00001 3.03773 D32 -1.12700 -0.00000 0.00000 0.00001 0.00001 -1.12699 D33 3.04866 0.00000 0.00000 0.00001 0.00001 3.04867 D34 -1.11886 0.00000 0.00000 0.00001 0.00001 -1.11886 D35 0.99961 -0.00000 0.00000 0.00001 0.00001 0.99961 D36 -1.14410 0.00000 0.00000 0.00001 0.00001 -1.14409 D37 0.97156 0.00000 0.00000 0.00001 0.00001 0.97157 D38 3.09003 -0.00000 0.00000 0.00001 0.00001 3.09004 D39 -1.05287 0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 -0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D42 3.12001 0.00000 0.00000 0.00000 0.00000 3.12002 D43 -1.03331 -0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 -0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01099 0.00000 0.00000 -0.00000 -0.00000 -0.01099 D49 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 D51 -1.05871 -0.00000 0.00000 -0.00000 -0.00000 -1.05872 D52 -2.10732 0.00000 0.00000 -0.00000 -0.00000 -2.10732 D53 1.05033 -0.00000 0.00000 -0.00000 -0.00000 1.05033 D54 1.00276 0.00000 0.00000 0.00001 0.00001 1.00277 D55 3.09709 0.00000 0.00000 0.00001 0.00001 3.09710 D56 -1.09513 0.00000 0.00000 0.00001 0.00001 -1.09512 D57 -1.14128 -0.00000 0.00000 0.00001 0.00001 -1.14127 D58 0.95305 -0.00000 0.00000 0.00001 0.00001 0.95306 D59 3.04401 -0.00000 0.00000 0.00001 0.00001 3.04402 D60 3.07934 0.00000 0.00000 0.00001 0.00001 3.07935 D61 -1.10952 0.00000 0.00000 0.00001 0.00001 -1.10951 D62 0.98145 0.00000 0.00000 0.00001 0.00001 0.98146 D63 2.38554 0.00000 0.00000 -0.00000 -0.00000 2.38554 D64 -0.78715 0.00000 0.00000 -0.00000 -0.00000 -0.78715 D65 -1.74501 0.00000 0.00000 -0.00000 -0.00000 -1.74502 D66 1.36548 0.00000 0.00000 -0.00000 -0.00000 1.36548 D67 0.32481 0.00000 0.00000 -0.00000 -0.00000 0.32481 D68 -2.84788 -0.00000 0.00000 -0.00000 -0.00000 -2.84788 D69 -0.01245 0.00000 0.00000 0.00000 0.00000 -0.01245 D70 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D71 3.10664 0.00000 0.00000 0.00000 0.00000 3.10664 D72 -0.02166 0.00000 0.00000 -0.00000 -0.00000 -0.02166 D73 2.84501 0.00000 0.00000 0.00006 0.00006 2.84507 D74 -0.29854 0.00000 0.00000 0.00006 0.00006 -0.29847 D75 -0.31054 0.00000 0.00000 0.00007 0.00007 -0.31047 D76 2.82910 0.00000 0.00000 0.00007 0.00007 2.82917 D77 3.12912 -0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01055 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D85 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.184392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926595 6.672199 2 9 0 -1.993570 10.817251 2.821838 3 9 0 2.363521 9.382158 -0.058476 4 8 0 1.085031 8.419788 4.465496 5 7 0 1.126408 11.195086 5.090707 6 7 0 2.138399 10.916527 5.943530 7 7 0 2.709324 12.614139 4.570773 8 7 0 -0.491441 7.381737 6.489793 9 7 0 3.767683 4.254630 11.992279 10 6 0 3.059580 11.790695 5.592794 11 6 0 1.488265 12.206441 4.283101 12 6 0 -0.102275 10.427911 5.114147 13 6 0 -0.055349 9.191510 4.177614 14 6 0 -1.350360 8.337808 4.372582 15 6 0 -1.366106 7.115851 3.443480 16 6 0 -1.476985 7.878982 5.802325 17 6 0 -2.193311 7.229892 8.033602 18 6 0 -0.873916 7.013868 7.765443 19 6 0 2.984730 4.723063 11.280299 20 6 0 0.121510 6.431387 8.682724 21 6 0 -0.114434 6.372569 10.060450 22 6 0 0.817918 5.811104 10.914692 23 6 0 2.013820 5.303021 10.398442 24 6 0 2.264777 5.363770 9.025180 25 6 0 1.323261 5.924405 8.178965 26 6 0 0.067496 9.650290 2.727966 27 6 0 1.176729 9.297954 1.963406 28 6 0 1.279842 9.738273 0.655703 29 6 0 0.315421 10.527894 0.056543 30 6 0 -0.796431 10.886760 0.807892 31 6 0 -0.896779 10.445718 2.113912 32 1 0 4.015589 11.841452 6.094825 33 1 0 0.838742 12.610040 3.519911 34 1 0 0.919200 7.979473 5.321644 35 1 0 -2.207795 8.972059 4.139024 36 1 0 -2.743530 7.004414 8.934288 37 1 0 -1.027681 6.783433 10.475230 38 1 0 0.628443 5.771537 11.980920 39 1 0 3.192468 4.969992 8.626584 40 1 0 1.512550 5.966381 7.113642 41 1 0 1.953110 8.681978 2.395786 42 1 0 0.435079 10.851212 -0.970233 43 1 0 -1.586108 11.502915 0.395113 44 1 0 -0.929087 11.081869 4.838015 45 1 0 -0.242556 10.104492 6.144841 46 1 0 -0.482473 6.499393 3.616578 47 1 0 -2.255745 6.510073 3.627338 48 1 0 -1.374956 7.425219 2.397057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649286 4.234056 4.798647 0.000000 5 N 5.479519 3.876182 5.597431 2.845150 0.000000 6 N 5.970069 5.179573 6.199115 3.086725 1.352415 7 N 7.663389 5.329614 5.656432 4.499110 2.188531 8 N 2.551466 5.245288 7.418377 2.767777 4.372243 9 N 9.342499 12.663215 13.171329 9.010973 10.137947 10 C 7.248526 5.844665 6.182426 4.066037 2.084225 11 C 6.630743 4.023470 5.252802 3.812428 1.343877 12 C 4.117071 2.997209 5.824927 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994356 5.875190 2.438540 3.848911 15 C 3.698391 3.805327 5.595531 2.958520 5.056297 16 C 1.734963 4.217059 7.166451 2.939984 4.275582 17 C 1.718592 6.330207 9.533031 4.989464 5.950120 18 C 2.540229 6.337080 8.792241 4.087020 5.351457 19 C 8.188029 11.552842 12.274399 7.982241 9.146119 20 C 3.985085 7.619669 9.494326 4.761000 6.050225 21 C 4.700174 8.699647 10.843918 6.077280 7.035248 22 C 6.072746 9.922714 11.642668 6.961947 7.937331 23 C 6.758697 10.191705 11.229817 6.765851 7.979723 24 C 6.291636 9.292763 9.933277 5.614425 7.126024 25 C 4.977401 7.977476 8.994089 4.480351 6.111969 26 C 5.272504 2.370360 3.620481 2.359772 3.015001 27 C 6.427276 3.618835 2.345969 2.653307 3.658094 28 C 7.589746 4.070819 1.345819 4.036196 4.670664 29 C 7.834292 3.614143 2.349607 4.947250 5.142534 30 C 6.921644 2.343918 3.605512 4.796239 4.704771 31 C 5.608280 1.357258 4.059555 3.682649 3.676430 32 H 8.034981 6.918918 6.829390 4.790686 3.126245 33 H 6.814270 3.423944 5.054604 4.302673 2.133599 34 H 4.124323 4.773494 5.744500 0.976916 3.230546 35 H 2.846439 2.277192 6.219656 3.354741 4.118793 36 H 2.454006 7.243080 10.611571 6.052376 6.878318 37 H 4.423928 8.705115 11.367171 6.577089 7.286691 38 H 6.769687 10.780675 12.688346 7.981434 8.782817 39 H 7.115336 9.735528 9.776739 5.801468 7.451364 40 H 4.919012 7.365012 7.989428 3.635196 5.619673 41 H 6.570231 4.507461 2.584974 2.259648 3.776473 42 H 8.865944 4.503254 2.590041 5.990110 6.109925 43 H 7.357138 2.554438 4.505876 5.762696 5.431491 44 H 4.185145 2.295238 6.140514 3.358886 2.074061 45 H 3.535611 3.823143 6.767166 2.724135 2.043197 46 H 4.195024 4.643160 5.469556 2.620238 5.177942 47 H 3.434887 4.389687 6.570519 3.938312 5.960683 48 H 4.593032 3.474048 4.882158 3.364394 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439505 6.426940 0.000000 9 N 9.144551 11.228547 7.628649 0.000000 10 C 1.317482 1.358406 5.731777 9.911968 0.000000 11 C 2.200812 1.319075 5.662728 11.307452 2.087384 12 C 2.438697 3.602768 3.364971 10.019715 3.476149 13 C 3.302526 4.417282 2.968438 10.002867 4.296659 14 C 4.614012 5.899773 2.476771 10.046217 5.732269 15 C 5.742556 6.936216 3.180528 10.374215 6.786782 16 C 4.724153 6.439225 1.300447 8.885832 5.993815 17 C 6.059983 8.063320 2.302773 7.749630 7.372336 18 C 5.255869 7.376216 1.381629 6.857403 6.558267 19 C 8.219269 10.361596 6.488548 1.157307 9.072196 20 C 5.629166 7.863290 2.467351 5.383865 6.848511 21 C 6.532369 8.778802 3.729631 4.825812 7.706517 22 C 7.247170 9.492313 4.874529 3.504985 8.312830 23 C 7.167511 9.375388 5.086741 2.591423 8.141117 24 C 6.351823 8.520987 4.254071 3.506079 7.329281 25 C 5.530182 7.726109 2.875807 4.827495 6.642021 26 C 4.028876 4.377167 4.428328 11.341606 4.662739 27 C 4.402950 4.488239 5.190651 11.520696 4.788667 28 C 5.485117 5.063773 6.536613 12.836575 5.635137 29 C 6.175022 5.519190 7.206666 13.918827 6.306754 30 C 5.915140 5.425258 6.682978 13.780667 6.211376 31 C 4.909168 4.872596 5.357295 12.556628 5.437311 32 H 2.098147 2.150839 6.352824 9.612559 1.081002 33 H 3.229708 2.145554 6.158306 12.254492 3.146472 34 H 3.240289 5.024786 1.926595 8.153876 4.379516 35 H 5.091817 6.134265 3.316793 10.937737 6.148446 36 H 6.934154 8.957840 3.345121 7.701202 8.231048 37 H 6.902379 9.100821 4.065615 5.629547 8.100404 38 H 8.074712 10.298618 5.830896 3.486540 9.107625 39 H 6.608413 8.666949 4.894239 3.488627 7.466159 40 H 5.124919 7.217419 2.531482 5.640640 6.215216 41 H 4.196907 4.556788 4.942403 10.723188 4.594481 42 H 7.120792 6.243625 8.279353 14.921390 7.130495 43 H 6.708258 6.092757 7.438247 14.686557 6.977185 44 H 3.264807 3.956931 4.075645 10.947800 4.120872 45 H 2.523662 4.182058 2.755781 9.192140 3.748618 46 H 5.638683 6.963345 3.005657 9.656870 6.667041 47 H 6.640036 7.924745 3.473645 10.551821 7.746009 48 H 6.091828 6.952070 4.187240 11.338768 6.995372 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551768 0.000000 14 C 4.799179 2.544831 1.563289 0.000000 15 C 5.896313 3.918947 2.562303 1.535141 0.000000 16 C 5.461469 2.976652 2.526552 1.506890 2.481696 17 C 7.237838 4.808636 4.825709 3.916772 4.665457 18 C 6.683518 4.390956 4.276061 3.673053 4.351094 19 C 10.353798 8.949655 8.925090 8.920534 9.277443 20 C 7.387553 5.362558 5.286357 4.937424 5.489187 21 C 8.365433 6.396239 6.523625 6.143412 6.775208 22 C 9.237299 7.470474 7.588014 7.340630 7.892486 23 C 9.237468 7.659382 7.622369 7.539139 7.942402 24 C 8.361366 6.822364 6.597991 6.600059 6.885382 25 C 7.393846 5.630883 5.346528 5.240354 5.574680 26 C 3.312240 2.515427 1.525467 2.537260 2.998426 27 C 3.733274 3.583270 2.536151 3.621076 3.663087 28 C 4.392415 4.718429 3.805988 4.763870 4.652939 29 C 4.696475 5.075808 4.348174 5.118545 5.093222 30 C 4.363309 4.385912 3.844229 4.417127 4.635796 31 C 3.673412 3.103701 2.557323 3.122597 3.616079 32 H 3.130963 4.462806 5.222110 6.635891 7.636988 33 H 1.080384 2.861605 3.594206 4.875570 5.920584 34 H 4.389722 2.661074 1.930695 2.485965 3.081553 35 H 4.913537 2.739267 2.163948 1.091797 2.153539 36 H 8.161048 5.769752 5.885206 4.952577 5.662039 37 H 8.607058 6.548267 6.812065 6.305752 7.047733 38 H 10.069940 8.328766 8.547243 8.269716 8.869796 39 H 8.610246 7.278834 6.939947 7.076439 7.228408 40 H 6.852072 5.148873 4.634655 4.618801 4.803960 41 H 4.024907 3.829149 2.732845 3.865112 3.816755 42 H 5.526606 6.122713 5.430972 6.168523 6.056241 43 H 5.006313 5.062279 4.689683 5.088589 5.346706 44 H 2.723266 1.089737 2.184721 2.814955 4.226703 45 H 3.298485 1.089316 2.176825 2.736659 4.182307 46 H 6.074410 4.221436 2.782928 2.168995 1.091234 47 H 6.848082 4.711421 3.512071 2.171572 1.091891 48 H 5.883475 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737889 6.605857 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226559 0.000000 21 C 4.717781 3.027350 2.501027 3.716682 1.399021 22 C 5.973190 4.402402 3.771831 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792443 24 C 5.542010 4.933578 3.763132 2.452427 2.418817 25 C 4.160549 3.753893 2.487071 3.717791 1.398217 26 C 3.869708 6.254546 5.763085 10.292241 6.769298 27 C 4.877805 7.244400 6.563979 10.535795 7.381051 28 C 6.127380 8.531598 7.912614 11.871858 8.758441 29 C 6.575977 8.989106 8.555118 12.914874 9.551438 30 C 5.869773 8.217958 7.963215 12.726336 9.094280 31 C 4.530911 6.860412 6.611952 11.482052 7.765375 32 H 6.779019 7.973442 7.071336 8.866976 7.150515 33 H 5.740637 7.649362 7.230136 11.270904 8.083613 34 H 2.445988 4.195750 3.181165 7.097619 3.785464 35 H 2.120253 4.266508 4.331819 9.798678 5.703147 36 H 3.489727 1.079266 2.204936 6.597067 2.932593 37 H 4.820595 2.742183 2.723910 4.581780 2.158160 38 H 6.859241 5.066598 4.644428 2.672501 3.401540 39 H 6.184049 5.870724 4.631898 2.673262 3.401413 40 H 3.783506 4.021964 2.686502 4.590663 2.147846 41 H 4.900497 7.147470 6.293480 9.781197 6.924269 42 H 7.639220 10.054424 9.630717 13.933071 10.621335 43 H 6.510202 8.773478 8.659129 13.614192 9.865133 44 H 3.389479 5.162147 5.012136 9.861815 6.124746 45 H 2.567884 3.954262 3.546396 8.108519 4.479407 46 H 2.769442 4.792775 4.198927 8.597061 5.102475 47 H 2.685320 4.465108 4.391716 9.445834 5.586990 48 H 3.436883 5.698991 5.407386 10.257705 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033796 9.073310 9.029016 7.928254 6.721053 27 C 8.705579 9.613136 9.370701 8.156611 7.073576 28 C 10.085695 10.994675 10.729918 9.494973 8.434865 29 C 10.841110 11.849051 11.710625 10.531126 9.390506 30 C 10.317600 11.424351 11.447895 10.363312 9.135139 31 C 8.963820 10.093242 10.176067 9.142606 7.883889 32 H 7.917825 8.355914 8.079559 7.322069 6.826691 33 H 9.088082 10.045334 10.103837 9.211405 8.163287 34 H 5.109484 5.999522 5.842557 4.729552 3.542719 35 H 6.797264 8.065746 8.394295 7.543088 6.170712 36 H 2.929098 4.246163 5.260310 5.270969 4.275012 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267720 9.061034 8.686976 7.420007 6.437863 42 H 11.917894 12.915135 12.748397 11.548511 10.429292 43 H 11.041060 12.199901 12.307102 11.269271 10.008624 44 H 7.079194 8.231584 8.542490 7.773659 6.544804 45 H 5.410699 6.504557 6.799888 6.087489 4.905362 46 H 6.455619 7.444946 7.325057 6.171709 4.940309 47 H 6.781522 7.939866 8.095307 7.133430 5.819759 48 H 7.837384 8.942269 8.944814 7.837681 6.554638 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621132 6.441407 7.202606 7.212394 33 H 3.159448 3.675167 4.079865 4.074815 3.605348 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761889 4.036648 4.988409 5.045185 4.093222 36 H 7.308964 8.319973 9.601899 10.029279 9.214234 37 H 8.332969 9.145128 10.510892 11.152307 10.504674 38 H 10.048708 10.634228 12.017481 12.841794 12.370622 39 H 8.152566 8.197096 9.483121 10.611940 10.585433 40 H 5.907074 6.143051 7.482399 8.487824 8.324902 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319676 3.649366 4.728941 5.435008 5.218838 47 H 4.008401 4.724704 5.634915 5.958553 5.406871 48 H 2.672286 3.194728 3.928166 4.238157 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110170 4.160921 0.000000 34 H 4.435051 5.010021 4.969392 0.000000 35 H 2.826926 7.126646 4.785352 3.487394 0.000000 36 H 7.859426 8.783232 8.577365 5.236175 5.210873 37 H 9.129134 8.378906 9.263332 5.637402 6.806633 38 H 11.024159 9.108388 10.881084 7.021786 8.932128 39 H 9.440360 7.369144 9.486224 5.014714 8.081929 40 H 7.132083 6.466811 7.583344 2.759685 5.632355 41 H 3.363346 5.283842 4.234990 3.181687 4.520637 42 H 3.383818 7.982210 4.839196 6.933179 6.051488 43 H 2.132396 7.998771 4.107309 6.554534 4.561644 44 H 2.797583 5.158135 2.682895 3.643476 2.564173 45 H 4.097905 4.599057 3.786453 2.557935 3.027849 46 H 4.243010 7.410254 6.252596 2.657550 3.060027 47 H 4.430185 8.593120 6.840832 3.887169 2.515054 48 H 3.071195 7.888890 5.748359 3.758133 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708732 2.456376 0.000000 39 H 6.282486 4.951335 4.297472 0.000000 40 H 4.744100 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818560 10.104464 7.357832 5.461385 42 H 11.090579 12.234587 13.913046 11.588393 9.506395 43 H 9.720784 11.144240 13.114261 11.544305 9.240861 44 H 6.057829 7.089743 9.035851 8.288275 6.108051 45 H 4.862753 5.513449 7.320720 6.657441 4.598144 46 H 5.800470 6.886147 8.469127 6.398782 4.061240 47 H 5.352197 6.962505 8.868274 7.552968 5.162360 48 H 6.692194 8.111064 9.929688 8.105339 5.719447 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970754 4.510913 0.000000 45 H 4.571642 7.186172 6.067956 1.770419 0.000000 46 H 3.490856 6.388981 6.052361 4.763450 4.409808 47 H 4.893705 6.871949 5.985329 4.911932 4.828104 48 H 3.557453 5.133449 4.547523 4.419069 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708594057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000055 -0.000007 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3241 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 0.000000474 0.000000172 2 9 0.000000303 0.000001000 0.000000533 3 9 -0.000000017 0.000000471 -0.000000007 4 8 0.000000006 0.000000005 -0.000000101 5 7 0.000000652 0.000000164 0.000000247 6 7 0.000000331 -0.000000547 0.000000755 7 7 0.000000768 -0.000000321 0.000000637 8 7 -0.000000096 -0.000000041 -0.000000319 9 7 -0.000000239 -0.000001915 -0.000000684 10 6 0.000000705 -0.000000504 0.000000026 11 6 0.000000578 -0.000000126 0.000000446 12 6 0.000000367 0.000000152 0.000000325 13 6 -0.000000187 0.000000091 0.000000118 14 6 -0.000000197 0.000000508 -0.000000098 15 6 -0.000000451 0.000000748 -0.000000134 16 6 0.000000311 0.000000284 0.000000177 17 6 -0.000000118 -0.000000048 -0.000000180 18 6 -0.000000286 0.000000042 -0.000000102 19 6 -0.000001084 -0.000001201 -0.000001428 20 6 -0.000000261 -0.000000532 -0.000000410 21 6 -0.000000158 -0.000000684 -0.000000183 22 6 0.000000061 -0.000001198 -0.000000488 23 6 -0.000000210 -0.000001245 -0.000000524 24 6 -0.000000338 -0.000001109 -0.000000253 25 6 -0.000000355 -0.000000701 -0.000000546 26 6 0.000000097 0.000000521 0.000000288 27 6 0.000000006 0.000000432 0.000000089 28 6 -0.000000236 0.000000809 0.000000090 29 6 0.000000111 0.000000860 0.000000467 30 6 0.000000215 0.000000996 0.000000527 31 6 0.000000241 0.000000874 0.000000161 32 1 0.000000686 -0.000000912 0.000000391 33 1 0.000000759 0.000000218 0.000000757 34 1 -0.000000184 -0.000000102 -0.000000186 35 1 0.000000108 0.000000733 0.000000294 36 1 -0.000000149 0.000000051 -0.000000077 37 1 -0.000000044 -0.000000524 -0.000000239 38 1 -0.000000176 -0.000001079 -0.000000556 39 1 -0.000000638 -0.000001114 -0.000000791 40 1 -0.000000440 -0.000000534 -0.000000527 41 1 -0.000000112 0.000000154 -0.000000070 42 1 0.000000098 0.000001075 0.000000404 43 1 0.000000349 0.000001218 0.000000629 44 1 0.000000497 0.000000391 0.000000584 45 1 0.000000351 -0.000000056 0.000000309 46 1 -0.000000456 0.000000456 -0.000000280 47 1 -0.000000488 0.000000872 -0.000000164 48 1 -0.000000407 0.000000892 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000094 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.50D-11 DEPred=-5.18D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.18499839D-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= 2.43473502D-03 Quartic linear search produced a step of -0.64393. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 0.00000 -0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 -0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A28 1.93288 -0.00000 -0.00000 0.00000 -0.00000 1.93288 A29 1.88247 0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 -0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 0.00000 1.98322 A40 2.14126 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 0.00000 2.10970 A44 2.24504 0.00000 -0.00000 -0.00000 -0.00000 2.24504 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 -0.00000 0.00000 -0.00000 2.11261 A49 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A51 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A52 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 -0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A56 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 -0.00000 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A76 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A77 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 0.00000 2.07921 A79 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 -0.00000 0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 -0.00000 0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 -0.00000 0.00000 1.26336 D6 -0.84484 0.00000 0.00000 -0.00000 0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00000 0.00000 -2.94322 D8 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 -0.00001 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0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.691689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926571 6.672189 2 9 0 -1.993574 10.817252 2.821836 3 9 0 2.363528 9.382174 -0.058470 4 8 0 1.085028 8.419790 4.465495 5 7 0 1.126401 11.195082 5.090717 6 7 0 2.138381 10.916526 5.943553 7 7 0 2.709329 12.614121 4.570784 8 7 0 -0.491439 7.381735 6.489789 9 7 0 3.767689 4.254649 11.992282 10 6 0 3.059571 11.790685 5.592816 11 6 0 1.488271 12.206426 4.283104 12 6 0 -0.102284 10.427909 5.114149 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350362 8.337804 4.372578 15 6 0 -1.366107 7.115852 3.443470 16 6 0 -1.476986 7.878974 5.802320 17 6 0 -2.193313 7.229872 8.033592 18 6 0 -0.873915 7.013861 7.765437 19 6 0 2.984736 4.723077 11.280299 20 6 0 0.121513 6.431387 8.682720 21 6 0 -0.114413 6.372611 10.060452 22 6 0 0.817940 5.811151 10.914695 23 6 0 2.013824 5.303030 10.398442 24 6 0 2.264764 5.363737 9.025175 25 6 0 1.323247 5.924368 8.178958 26 6 0 0.067494 9.650294 2.727966 27 6 0 1.176730 9.297961 1.963408 28 6 0 1.279846 9.738285 0.655706 29 6 0 0.315425 10.527905 0.056546 30 6 0 -0.796430 10.886766 0.807893 31 6 0 -0.896780 10.445721 2.113912 32 1 0 4.015575 11.841441 6.094857 33 1 0 0.838758 12.610022 3.519905 34 1 0 0.919197 7.979472 5.321641 35 1 0 -2.207798 8.972056 4.139024 36 1 0 -2.743532 7.004386 8.934277 37 1 0 -1.027645 6.783507 10.475232 38 1 0 0.628480 5.771618 11.980926 39 1 0 3.192442 4.969931 8.626576 40 1 0 1.512522 5.966314 7.113631 41 1 0 1.953111 8.681985 2.395788 42 1 0 0.435085 10.851226 -0.970229 43 1 0 -1.586107 11.502921 0.395113 44 1 0 -0.929094 11.081868 4.838017 45 1 0 -0.242567 10.104485 6.144841 46 1 0 -0.482468 6.499400 3.616559 47 1 0 -2.255740 6.510067 3.627334 48 1 0 -1.374968 7.425225 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479523 3.876186 5.597432 2.845146 0.000000 6 N 5.970065 5.179578 6.199129 3.086730 1.352415 7 N 7.663394 5.329621 5.656417 4.499094 2.188530 8 N 2.551466 5.245290 7.418375 2.767774 4.372233 9 N 9.342498 12.663214 13.171325 9.010971 10.137930 10 C 7.248524 5.844671 6.182430 4.066030 2.084225 11 C 6.630751 4.023476 5.252784 3.812412 1.343877 12 C 4.117076 2.997210 5.824927 2.421364 1.448713 13 C 4.044895 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438541 3.848910 15 C 3.698387 3.805326 5.595532 2.958522 5.056296 16 C 1.734964 4.217064 7.166450 2.939983 4.275579 17 C 1.718592 6.330213 9.533031 4.989464 5.950118 18 C 2.540229 6.337082 8.792239 4.087018 5.351448 19 C 8.188027 11.552841 12.274395 7.982239 9.146102 20 C 3.985085 7.619670 9.494323 4.760998 6.050213 21 C 4.700175 8.699634 10.843903 6.077264 7.035205 22 C 6.072747 9.922703 11.642654 6.961933 7.937291 23 C 6.758696 10.191704 11.229813 6.765849 7.979708 24 C 6.291634 9.292776 9.933287 5.614438 7.126037 25 C 4.977399 7.977491 8.994099 4.480367 6.111988 26 C 5.272507 2.370360 3.620481 2.359771 3.015003 27 C 6.427278 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670666 29 C 7.834296 3.614143 2.349607 4.947249 5.142537 30 C 6.921650 2.343918 3.605512 4.796239 4.704776 31 C 5.608286 1.357258 4.059555 3.682649 3.676435 32 H 8.034976 6.918924 6.829399 4.790681 3.126245 33 H 6.814283 3.423949 5.054571 4.302654 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230542 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243087 10.611570 6.052376 6.878318 37 H 4.423931 8.705090 11.367146 6.577063 7.286625 38 H 6.769689 10.780655 12.688324 7.981414 8.782760 39 H 7.115332 9.735549 9.776758 5.801492 7.451397 40 H 4.919007 7.365040 7.989452 3.635233 5.619723 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109928 43 H 7.357145 2.554438 4.505876 5.762696 5.431497 44 H 4.185156 2.295240 6.140513 3.358886 2.074062 45 H 3.535614 3.823143 6.767166 2.724135 2.043197 46 H 4.195026 4.643153 5.469544 2.620235 5.177937 47 H 3.434877 4.389692 6.570524 3.938310 5.960682 48 H 4.593024 3.474042 4.882169 3.364404 5.265408 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426925 0.000000 9 N 9.144527 11.228514 7.628648 0.000000 10 C 1.317482 1.358406 5.731760 9.911934 0.000000 11 C 2.200812 1.319075 5.662716 11.307428 2.087384 12 C 2.438696 3.602768 3.364967 10.019708 3.476148 13 C 3.302530 4.417276 2.968436 10.002865 4.296658 14 C 4.614011 5.899768 2.476772 10.046218 5.732266 15 C 5.742558 6.936208 3.180533 10.374224 6.786780 16 C 4.724146 6.439218 1.300447 8.885830 5.993807 17 C 6.059972 8.063317 2.302774 7.749628 7.372326 18 C 5.255853 7.376202 1.381629 6.857402 6.558250 19 C 8.219245 10.361564 6.488547 1.157307 9.072163 20 C 5.629145 7.863270 2.467351 5.383864 6.848486 21 C 6.532312 8.778748 3.729626 4.825811 7.706456 22 C 7.247115 9.492258 4.874526 3.504984 8.312769 23 C 7.167488 9.375359 5.086740 2.591423 8.141086 24 C 6.351837 8.520991 4.254075 3.506079 7.329287 25 C 5.530201 7.726120 2.875812 4.827494 6.642034 26 C 4.028885 4.377162 4.428326 11.341604 4.662742 27 C 4.402962 4.488227 5.190649 11.520694 4.788670 28 C 5.485130 5.063762 6.536612 12.836572 5.635142 29 C 6.175034 5.519187 7.206666 13.918824 6.306762 30 C 5.915150 5.425260 6.682979 13.780665 6.211385 31 C 4.909177 4.872598 5.357295 12.556626 5.437317 32 H 2.098146 2.150840 6.352805 9.612517 1.081002 33 H 3.229708 2.145554 6.158297 12.254471 3.146472 34 H 3.240288 5.024771 1.926591 8.153875 4.379506 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934144 8.957839 3.345121 7.701198 8.231040 37 H 6.902296 9.100744 4.065606 5.629547 8.100318 38 H 8.074637 10.298543 5.830891 3.486540 9.107542 39 H 6.608452 8.666976 4.894245 3.488627 7.466192 40 H 5.124976 7.217461 2.531493 5.640639 6.215266 41 H 4.196920 4.556771 4.942400 10.723185 4.594481 42 H 7.120805 6.243622 8.279353 14.921387 7.130503 43 H 6.708267 6.092763 7.438249 14.686555 6.977195 44 H 3.264805 3.956935 4.075644 10.947794 4.120872 45 H 2.523657 4.182059 2.755775 9.192133 3.748615 46 H 5.638684 6.963327 3.005668 9.656887 6.667033 47 H 6.640034 7.924739 3.473645 10.551823 7.746004 48 H 6.091839 6.952068 4.187247 11.338782 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461466 2.976652 2.526551 1.506891 2.481697 17 C 7.237839 4.808638 4.825710 3.916773 4.665457 18 C 6.683509 4.390953 4.276059 3.673053 4.351098 19 C 10.353775 8.949648 8.925088 8.920535 9.277451 20 C 7.387538 5.362553 5.286356 4.937425 5.489193 21 C 8.365389 6.396210 6.523609 6.143408 6.775218 22 C 9.237255 7.470449 7.588000 7.340627 7.892497 23 C 9.237447 7.659376 7.622368 7.539140 7.942411 24 C 8.361373 6.822380 6.598003 6.600066 6.885387 25 C 7.393860 5.630903 5.346543 5.240361 5.574684 26 C 3.312231 2.515428 1.525467 2.537261 2.998425 27 C 3.733258 3.583270 2.536151 3.621077 3.663087 28 C 4.392400 4.718429 3.805988 4.763872 4.652940 29 C 4.696467 5.075808 4.348174 5.118547 5.093222 30 C 4.363307 4.385912 3.844229 4.417129 4.635795 31 C 3.673411 3.103702 2.557324 3.122599 3.616078 32 H 3.130963 4.462805 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594195 4.875565 5.920572 34 H 4.389708 2.661074 1.930695 2.485965 3.081555 35 H 4.913536 2.739264 2.163947 1.091797 2.153539 36 H 8.161053 5.769755 5.885207 4.952577 5.662038 37 H 8.606993 6.548219 6.812036 6.305741 7.047743 38 H 10.069879 8.328727 8.547222 8.269709 8.869808 39 H 8.610273 7.278865 6.939969 7.076449 7.228411 40 H 6.852114 5.148918 4.634687 4.618814 4.803959 41 H 4.024888 3.829149 2.732845 3.865113 3.816756 42 H 5.526598 6.122713 5.430972 6.168525 6.056241 43 H 5.006315 5.062280 4.689683 5.088592 5.346705 44 H 2.723273 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736656 4.182305 46 H 6.074392 4.221433 2.782923 2.168994 1.091234 47 H 6.848077 4.711420 3.512070 2.171571 1.091891 48 H 5.883471 4.244817 2.833999 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320252 5.196656 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717790 1.398217 26 C 3.869708 6.254547 5.763085 10.292238 6.769296 27 C 4.877804 7.244399 6.563977 10.535792 7.381049 28 C 6.127380 8.531599 7.912613 11.871855 8.758439 29 C 6.575978 8.989108 8.555118 12.914871 9.551437 30 C 5.869776 8.217962 7.963217 12.726334 9.094280 31 C 4.530914 6.860416 6.611953 11.482051 7.765375 32 H 6.779008 7.973429 7.071314 8.866935 7.150485 33 H 5.740636 7.649369 7.230132 11.270884 8.083602 34 H 2.445985 4.195748 3.181163 7.097617 3.785462 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597063 2.932591 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783512 4.021955 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781194 6.924266 42 H 7.639222 10.054426 9.630718 13.933068 10.621334 43 H 6.510206 8.773484 8.659131 13.614190 9.865133 44 H 3.389483 5.162153 5.012136 9.861809 6.124744 45 H 2.567881 3.954263 3.546391 8.108512 4.479401 46 H 2.769447 4.792783 4.198939 8.597077 5.102490 47 H 2.685317 4.465101 4.391713 9.445835 5.586990 48 H 3.436883 5.698989 5.407390 10.257717 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073297 9.029014 7.928266 6.721067 27 C 8.705564 9.613122 9.370699 8.156622 7.073588 28 C 10.085680 10.994662 10.729916 9.494984 8.434877 29 C 10.841096 11.849038 11.710623 10.531137 9.390518 30 C 10.317586 11.424338 11.447893 10.363323 9.135153 31 C 8.963806 10.093230 10.176066 9.142619 7.883904 32 H 7.917755 8.355843 8.079521 7.322072 6.826702 33 H 9.088046 10.045297 10.103820 9.211413 8.163300 34 H 5.109470 5.999510 5.842556 4.729565 3.542735 35 H 6.797256 8.065739 8.394294 7.543093 6.170717 36 H 2.929108 4.246169 5.260307 5.270960 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061020 8.686973 7.420018 6.437875 42 H 11.917880 12.915121 12.748395 11.548522 10.429304 43 H 11.041047 12.199889 12.307101 11.269283 10.008638 44 H 7.079168 8.231561 8.542485 7.773676 6.544824 45 H 5.410667 6.504529 6.799882 6.087506 4.905383 46 H 6.455640 7.444967 7.325074 6.171720 4.940319 47 H 6.781532 7.939875 8.095308 7.133422 5.819748 48 H 7.837393 8.942280 8.944826 7.837693 6.554648 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441416 7.202617 7.212405 33 H 3.159431 3.675139 4.079836 4.074794 3.605337 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761891 4.036651 4.988413 5.045190 4.093227 36 H 7.308966 8.319973 9.601901 10.029282 9.214239 37 H 8.332942 9.145102 10.510866 11.152281 10.504648 38 H 10.048687 10.634207 12.017459 12.841773 12.370602 39 H 8.152588 8.197118 9.483142 10.611961 10.585454 40 H 5.907103 6.143079 7.482425 8.487850 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128457 5.422337 46 H 3.319667 3.649355 4.728929 5.434996 5.218828 47 H 4.008404 4.724707 5.634920 5.958560 5.406878 48 H 2.672290 3.194738 3.928175 4.238161 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010012 4.969377 0.000000 35 H 2.826930 7.126643 4.785353 3.487393 0.000000 36 H 7.859431 8.783219 8.577376 5.236174 5.210872 37 H 9.129108 8.378810 9.263277 5.637378 6.806618 38 H 11.024139 9.108292 10.881032 7.021768 8.932117 39 H 9.440382 7.369178 9.486247 5.014736 8.081938 40 H 7.132112 6.466861 7.583381 2.759723 5.632367 41 H 3.363346 5.283846 4.234960 3.181685 4.520639 42 H 3.383818 7.982223 4.839176 6.933178 6.051494 43 H 2.132395 7.998782 4.107306 6.554534 4.561649 44 H 2.797584 5.158135 2.682904 3.643477 2.564173 45 H 4.097905 4.599054 3.786458 2.557936 3.027843 46 H 4.243001 7.410247 6.252574 2.657552 3.060027 47 H 4.430191 8.593114 6.840826 3.887165 2.515058 48 H 3.071193 7.888898 5.748348 3.758141 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282473 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818534 10.104443 7.357853 5.461413 42 H 11.090583 12.234562 13.913025 11.588413 9.506420 43 H 9.720790 11.144216 13.114240 11.544326 9.240887 44 H 6.057837 7.089697 9.035814 8.288305 6.108093 45 H 4.862755 5.513395 7.320680 6.657472 4.598190 46 H 5.800478 6.886169 8.469150 6.398789 4.061240 47 H 5.352190 6.962520 8.868288 7.552954 5.162338 48 H 6.692191 8.111071 9.929699 8.105351 5.719455 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970754 4.510914 0.000000 45 H 4.571642 7.186172 6.067956 1.770419 0.000000 46 H 3.490846 6.388969 6.052351 4.763449 4.409808 47 H 4.893706 6.871956 5.985336 4.911935 4.828100 48 H 3.557466 5.133453 4.547519 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712083608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000006 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000042 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 1408. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000465 0.000000102 2 9 0.000000345 0.000000904 0.000000527 3 9 -0.000000162 0.000000535 0.000000037 4 8 -0.000000077 -0.000000011 -0.000000040 5 7 0.000000585 -0.000000018 0.000000253 6 7 0.000000568 -0.000000485 0.000000325 7 7 0.000000622 -0.000000325 0.000000502 8 7 -0.000000190 -0.000000081 -0.000000195 9 7 -0.000000482 -0.000001799 -0.000000922 10 6 0.000000695 -0.000000642 0.000000483 11 6 0.000000688 0.000000024 0.000000596 12 6 0.000000327 0.000000114 0.000000395 13 6 0.000000093 0.000000302 0.000000144 14 6 -0.000000122 0.000000520 0.000000077 15 6 -0.000000385 0.000000693 -0.000000140 16 6 -0.000000093 0.000000319 0.000000029 17 6 -0.000000160 0.000000178 -0.000000038 18 6 -0.000000168 -0.000000174 -0.000000273 19 6 -0.000000499 -0.000001500 -0.000000858 20 6 -0.000000225 -0.000000500 -0.000000277 21 6 -0.000000212 -0.000000766 -0.000000332 22 6 -0.000000189 -0.000001013 -0.000000520 23 6 -0.000000333 -0.000001200 -0.000000620 24 6 -0.000000444 -0.000001019 -0.000000599 25 6 -0.000000302 -0.000000611 -0.000000515 26 6 0.000000049 0.000000544 0.000000218 27 6 -0.000000004 0.000000410 0.000000053 28 6 -0.000000006 0.000000609 0.000000155 29 6 0.000000086 0.000000939 0.000000330 30 6 0.000000225 0.000001025 0.000000457 31 6 0.000000134 0.000000845 0.000000428 32 1 0.000000724 -0.000000845 0.000000357 33 1 0.000000747 0.000000198 0.000000690 34 1 -0.000000115 -0.000000090 -0.000000114 35 1 -0.000000013 0.000000733 0.000000219 36 1 -0.000000099 0.000000034 -0.000000085 37 1 -0.000000059 -0.000000586 -0.000000220 38 1 -0.000000183 -0.000001167 -0.000000486 39 1 -0.000000542 -0.000001115 -0.000000774 40 1 -0.000000434 -0.000000532 -0.000000510 41 1 -0.000000151 0.000000196 -0.000000070 42 1 0.000000100 0.000001076 0.000000394 43 1 0.000000315 0.000001257 0.000000621 44 1 0.000000458 0.000000350 0.000000458 45 1 0.000000353 0.000000027 0.000000331 46 1 -0.000000529 0.000000468 -0.000000282 47 1 -0.000000526 0.000000843 -0.000000214 48 1 -0.000000379 0.000000870 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.05D-11 DEPred=-2.69D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.17698545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.877943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926588 6.672195 2 9 0 -1.993572 10.817251 2.821836 3 9 0 2.363528 9.382169 -0.058470 4 8 0 1.085029 8.419789 4.465496 5 7 0 1.126400 11.195083 5.090714 6 7 0 2.138384 10.916528 5.943547 7 7 0 2.709323 12.614129 4.570782 8 7 0 -0.491441 7.381731 6.489788 9 7 0 3.767689 4.254642 11.992277 10 6 0 3.059569 11.790691 5.592811 11 6 0 1.488265 12.206431 4.283104 12 6 0 -0.102283 10.427908 5.114148 13 6 0 -0.055353 9.191508 4.177613 14 6 0 -1.350361 8.337803 4.372579 15 6 0 -1.366104 7.115848 3.443474 16 6 0 -1.476986 7.878976 5.802321 17 6 0 -2.193311 7.229887 8.033598 18 6 0 -0.873916 7.013864 7.765439 19 6 0 2.984735 4.723072 11.280296 20 6 0 0.121512 6.431386 8.682721 21 6 0 -0.114418 6.372601 10.060451 22 6 0 0.817936 5.811139 10.914693 23 6 0 2.013823 5.303026 10.398440 24 6 0 2.264765 5.363741 9.025173 25 6 0 1.323248 5.924374 8.178958 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176731 9.297958 1.963408 28 6 0 1.279847 9.738281 0.655706 29 6 0 0.315426 10.527903 0.056546 30 6 0 -0.796428 10.886765 0.807893 31 6 0 -0.896779 10.445720 2.113912 32 1 0 4.015575 11.841449 6.094850 33 1 0 0.838750 12.610027 3.519907 34 1 0 0.919197 7.979470 5.321642 35 1 0 -2.207798 8.972054 4.139021 36 1 0 -2.743529 7.004409 8.934285 37 1 0 -1.027652 6.783490 10.475232 38 1 0 0.628474 5.771599 11.980924 39 1 0 3.192445 4.969941 8.626574 40 1 0 1.512525 5.966326 7.113631 41 1 0 1.953111 8.681982 2.395788 42 1 0 0.435086 10.851224 -0.970229 43 1 0 -1.586105 11.502921 0.395114 44 1 0 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6.330208 9.533031 4.989462 5.950112 18 C 2.540229 6.337080 8.792239 4.087017 5.351449 19 C 8.188028 11.552840 12.274393 7.982237 9.146107 20 C 3.985085 7.619669 9.494323 4.760997 6.050217 21 C 4.700175 8.699637 10.843906 6.077267 7.035215 22 C 6.072747 9.922705 11.642656 6.961935 7.937300 23 C 6.758697 10.191703 11.229812 6.765847 7.979712 24 C 6.291635 9.292771 9.933282 5.614433 7.126036 25 C 4.977400 7.977487 8.994095 4.480362 6.111986 26 C 5.272504 2.370360 3.620481 2.359772 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658095 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834293 3.614143 2.349607 4.947249 5.142534 30 C 6.921646 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676431 32 H 8.034969 6.918920 6.829397 4.790684 3.126245 33 H 6.814270 3.423944 5.054582 4.302660 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277196 6.219658 3.354741 4.118793 36 H 2.454006 7.243081 10.611570 6.052374 6.878309 37 H 4.423930 8.705096 11.367151 6.577068 7.286640 38 H 6.769689 10.780659 12.688327 7.981416 8.782773 39 H 7.115334 9.735543 9.776751 5.801485 7.451392 40 H 4.919009 7.365032 7.989445 3.635224 5.619714 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865946 4.503254 2.590041 5.990109 6.109925 43 H 7.357141 2.554438 4.505876 5.762696 5.431492 44 H 4.185143 2.295237 6.140513 3.358886 2.074062 45 H 3.535604 3.823142 6.767166 2.724135 2.043197 46 H 4.195028 4.643160 5.469553 2.620237 5.177940 47 H 3.434890 4.389691 6.570521 3.938311 5.960682 48 H 4.593033 3.474048 4.882162 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144534 11.228524 7.628648 0.000000 10 C 1.317482 1.358406 5.731768 9.911944 0.000000 11 C 2.200812 1.319075 5.662722 11.307435 2.087384 12 C 2.438696 3.602768 3.364970 10.019709 3.476148 13 C 3.302529 4.417278 2.968438 10.002864 4.296659 14 C 4.614012 5.899770 2.476771 10.046216 5.732268 15 C 5.742558 6.936211 3.180528 10.374217 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059969 8.063311 2.302774 7.749629 7.372322 18 C 5.255856 7.376205 1.381629 6.857402 6.558254 19 C 8.219252 10.361574 6.488547 1.157307 9.072173 20 C 5.629151 7.863276 2.467351 5.383864 6.848494 21 C 6.532326 8.778761 3.729628 4.825811 7.706471 22 C 7.247129 9.492271 4.874527 3.504984 8.312784 23 C 7.167496 9.375369 5.086740 2.591423 8.141096 24 C 6.351837 8.520995 4.254073 3.506079 7.329291 25 C 5.530200 7.726122 2.875810 4.827494 6.642036 26 C 4.028882 4.377163 4.428327 11.341602 4.662741 27 C 4.402959 4.488232 5.190649 11.520691 4.788671 28 C 5.485126 5.063766 6.536612 12.836569 5.635140 29 C 6.175029 5.519186 7.206666 13.918822 6.306758 30 C 5.915145 5.425256 6.682979 13.780663 6.211380 31 C 4.909172 4.872595 5.357296 12.556624 5.437314 32 H 2.098146 2.150840 6.352815 9.612530 1.081002 33 H 3.229708 2.145554 6.158301 12.254477 3.146472 34 H 3.240292 5.024779 1.926592 8.153872 4.379513 35 H 5.091816 6.134265 3.316793 10.937735 6.148445 36 H 6.934137 8.957829 3.345121 7.701201 8.231032 37 H 6.902315 9.100761 4.065609 5.629547 8.100337 38 H 8.074655 10.298560 5.830892 3.486540 9.107561 39 H 6.608448 8.666976 4.894242 3.488627 7.466191 40 H 5.124968 7.217457 2.531488 5.640639 6.215260 41 H 4.196918 4.556780 4.942401 10.723182 4.594484 42 H 7.120799 6.243621 8.279353 14.921384 7.130499 43 H 6.708262 6.092757 7.438249 14.686553 6.977189 44 H 3.264806 3.956933 4.075646 10.947795 4.120872 45 H 2.523658 4.182059 2.755780 9.192134 3.748616 46 H 5.638685 6.963336 3.005658 9.656874 6.667038 47 H 6.640036 7.924741 3.473644 10.551822 7.746006 48 H 6.091833 6.952067 4.187241 11.338771 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976650 2.526551 1.506891 2.481697 17 C 7.237832 4.808631 4.825707 3.916772 4.665460 18 C 6.683510 4.390952 4.276059 3.673052 4.351096 19 C 10.353782 8.949650 8.925087 8.920533 9.277444 20 C 7.387543 5.362554 5.286355 4.937424 5.489189 21 C 8.365400 6.396216 6.523612 6.143409 6.775214 22 C 9.237266 7.470454 7.588002 7.340627 7.892491 23 C 9.237454 7.659378 7.622367 7.539139 7.942404 24 C 8.361375 6.822377 6.597999 6.600062 6.885380 25 C 7.393859 5.630899 5.346538 5.240358 5.574678 26 C 3.312234 2.515428 1.525467 2.537261 2.998426 27 C 3.733264 3.583270 2.536151 3.621076 3.663087 28 C 4.392404 4.718429 3.805988 4.763872 4.652941 29 C 4.696467 5.075807 4.348174 5.118547 5.093225 30 C 4.363305 4.385911 3.844229 4.417129 4.635799 31 C 3.673409 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594199 4.875567 5.920576 34 H 4.389715 2.661076 1.930696 2.485964 3.081551 35 H 4.913536 2.739266 2.163948 1.091797 2.153539 36 H 8.161042 5.769746 5.885204 4.952577 5.662042 37 H 8.607008 6.548230 6.812043 6.305744 7.047740 38 H 10.069893 8.328735 8.547226 8.269710 8.869803 39 H 8.610271 7.278859 6.939963 7.076444 7.228404 40 H 6.852108 5.148908 4.634679 4.618808 4.803953 41 H 4.024896 3.829150 2.732846 3.865112 3.816754 42 H 5.526598 6.122712 5.430972 6.168525 6.056244 43 H 5.006310 5.062278 4.689683 5.088592 5.346709 44 H 2.723270 1.089737 2.184721 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074401 4.221435 2.782926 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933576 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292237 6.769296 27 C 4.877804 7.244398 6.563977 10.535790 7.381049 28 C 6.127380 8.531597 7.912613 11.871852 8.758439 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217959 7.963216 12.726332 9.094279 31 C 4.530913 6.860413 6.611952 11.482049 7.765374 32 H 6.779011 7.973426 7.071320 8.866949 7.150495 33 H 5.740635 7.649360 7.230131 11.270890 8.083605 34 H 2.445986 4.195747 3.181162 7.097615 3.785461 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742190 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870720 4.631897 2.673262 3.401413 40 H 3.783509 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293477 9.781191 6.924266 42 H 7.639222 10.054425 9.630717 13.933066 10.621334 43 H 6.510205 8.773480 8.659130 13.614188 9.865132 44 H 3.389480 5.162144 5.012134 9.861810 6.124744 45 H 2.567880 3.954255 3.546390 8.108514 4.479403 46 H 2.769444 4.792780 4.198931 8.597064 5.102479 47 H 2.685320 4.465111 4.391717 9.445835 5.586991 48 H 3.436883 5.698993 5.407387 10.257707 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073299 9.029013 7.928261 6.721063 27 C 8.705566 9.613123 9.370697 8.156618 7.073584 28 C 10.085683 10.994663 10.729914 9.494980 8.434873 29 C 10.841098 11.849039 11.710621 10.531133 9.390514 30 C 10.317589 11.424340 11.447892 10.363319 9.135149 31 C 8.963809 10.093232 10.176065 9.142614 7.883899 32 H 7.917773 8.355861 8.079534 7.322078 6.826705 33 H 9.088054 10.045306 10.103825 9.211413 8.163299 34 H 5.109472 5.999512 5.842554 4.729560 3.542730 35 H 6.797259 8.065741 8.394294 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061021 8.686971 7.420013 6.437871 42 H 11.917882 12.915123 12.748394 11.548518 10.429300 43 H 11.041050 12.199891 12.307100 11.269279 10.008633 44 H 7.079174 8.231566 8.542486 7.773672 6.544820 45 H 5.410674 6.504536 6.799884 6.087503 4.905379 46 H 6.455628 7.444954 7.325061 6.171708 4.940308 47 H 6.781532 7.939875 8.095308 7.133423 5.819750 48 H 7.837388 8.942273 8.944817 7.837682 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441414 7.202612 7.212399 33 H 3.159436 3.675148 4.079845 4.074798 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308963 8.319971 9.601899 10.029280 9.214235 37 H 8.332948 9.145108 10.510872 11.152287 10.504654 38 H 10.048690 10.634210 12.017463 12.841776 12.370605 39 H 8.152581 8.197111 9.483134 10.611954 10.585447 40 H 5.907095 6.143071 7.482418 8.487843 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319674 3.649363 4.728939 5.435006 5.218838 47 H 4.008403 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194731 3.928170 4.238161 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010019 4.969383 0.000000 35 H 2.826929 7.126645 4.785353 3.487393 0.000000 36 H 7.859427 8.783213 8.577363 5.236172 5.210872 37 H 9.129114 8.378832 9.263289 5.637383 6.806624 38 H 11.024143 9.108315 10.881044 7.021770 8.932121 39 H 9.440375 7.369179 9.486245 5.014729 8.081935 40 H 7.132104 6.466857 7.583375 2.759713 5.632363 41 H 3.363347 5.283848 4.234972 3.181685 4.520638 42 H 3.383818 7.982217 4.839179 6.933179 6.051492 43 H 2.132396 7.998775 4.107302 6.554534 4.561648 44 H 2.797582 5.158135 2.682901 3.643478 2.564173 45 H 4.097905 4.599054 3.786457 2.557937 3.027846 46 H 4.243009 7.410251 6.252584 2.657548 3.060027 47 H 4.430189 8.593118 6.840827 3.887166 2.515055 48 H 3.071197 7.888893 5.748351 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818540 10.104446 7.357846 5.461405 42 H 11.090580 12.234567 13.913028 11.588406 9.506413 43 H 9.720786 11.144222 13.114244 11.544319 9.240880 44 H 6.057826 7.089708 9.035823 8.288298 6.108083 45 H 4.862745 5.513407 7.320689 6.657466 4.598181 46 H 5.800476 6.886159 8.469138 6.398777 4.061231 47 H 5.352201 6.962521 8.868287 7.552955 5.162341 48 H 6.692196 8.111069 9.929693 8.105338 5.719445 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490852 6.388980 6.052361 4.763450 4.409808 47 H 4.893705 6.871954 5.985335 4.911933 4.828102 48 H 3.557456 5.133453 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713188153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000017 0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3506 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000420 0.000000085 2 9 0.000000291 0.000000951 0.000000529 3 9 -0.000000091 0.000000507 0.000000006 4 8 -0.000000069 0.000000005 -0.000000075 5 7 0.000000500 -0.000000131 0.000000429 6 7 0.000000404 -0.000000423 0.000000372 7 7 0.000000932 -0.000000334 0.000000573 8 7 -0.000000137 0.000000075 -0.000000174 9 7 -0.000000446 -0.000001831 -0.000000873 10 6 0.000000675 -0.000000498 0.000000272 11 6 0.000000610 -0.000000108 0.000000599 12 6 0.000000385 0.000000223 0.000000355 13 6 -0.000000028 0.000000222 0.000000121 14 6 -0.000000086 0.000000558 -0.000000002 15 6 -0.000000444 0.000000691 -0.000000135 16 6 -0.000000027 0.000000287 -0.000000001 17 6 -0.000000054 0.000000034 -0.000000115 18 6 -0.000000239 -0.000000154 -0.000000044 19 6 -0.000000494 -0.000001500 -0.000000873 20 6 -0.000000233 -0.000000491 -0.000000405 21 6 -0.000000172 -0.000000667 -0.000000326 22 6 -0.000000238 -0.000001014 -0.000000447 23 6 -0.000000333 -0.000001196 -0.000000627 24 6 -0.000000410 -0.000001025 -0.000000645 25 6 -0.000000407 -0.000000657 -0.000000512 26 6 0.000000111 0.000000521 0.000000198 27 6 -0.000000079 0.000000442 0.000000126 28 6 -0.000000111 0.000000690 0.000000140 29 6 0.000000118 0.000000894 0.000000369 30 6 0.000000184 0.000001019 0.000000509 31 6 0.000000262 0.000000793 0.000000313 32 1 0.000000698 -0.000000872 0.000000361 33 1 0.000000719 0.000000240 0.000000656 34 1 -0.000000129 -0.000000085 -0.000000142 35 1 0.000000054 0.000000733 0.000000258 36 1 -0.000000128 0.000000019 -0.000000087 37 1 -0.000000047 -0.000000560 -0.000000220 38 1 -0.000000169 -0.000001132 -0.000000491 39 1 -0.000000560 -0.000001148 -0.000000782 40 1 -0.000000430 -0.000000559 -0.000000500 41 1 -0.000000140 0.000000192 -0.000000068 42 1 0.000000101 0.000001078 0.000000388 43 1 0.000000315 0.000001246 0.000000617 44 1 0.000000496 0.000000355 0.000000546 45 1 0.000000359 -0.000000008 0.000000278 46 1 -0.000000495 0.000000475 -0.000000298 47 1 -0.000000502 0.000000849 -0.000000181 48 1 -0.000000400 0.000000874 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000034 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.41D-11 DEPred=-3.88D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.38092648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 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2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 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D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.496171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926568 6.672187 2 9 0 -1.993577 10.817248 2.821833 3 9 0 2.363536 9.382186 -0.058464 4 8 0 1.085027 8.419791 4.465495 5 7 0 1.126394 11.195080 5.090721 6 7 0 2.138369 10.916526 5.943564 7 7 0 2.709328 12.614114 4.570791 8 7 0 -0.491440 7.381730 6.489785 9 7 0 3.767694 4.254654 11.992279 10 6 0 3.059562 11.790682 5.592829 11 6 0 1.488270 12.206420 4.283107 12 6 0 -0.102290 10.427907 5.114149 13 6 0 -0.055357 9.191508 4.177611 14 6 0 -1.350363 8.337800 4.372575 15 6 0 -1.366105 7.115849 3.443466 16 6 0 -1.476987 7.878969 5.802317 17 6 0 -2.193312 7.229871 8.033591 18 6 0 -0.873915 7.013860 7.765435 19 6 0 2.984740 4.723081 11.280296 20 6 0 0.121514 6.431387 8.682718 21 6 0 -0.114399 6.372637 10.060453 22 6 0 0.817955 5.811178 10.914696 23 6 0 2.013827 5.303033 10.398439 24 6 0 2.264754 5.363713 9.025168 25 6 0 1.323237 5.924344 8.178952 26 6 0 0.067493 9.650294 2.727966 27 6 0 1.176732 9.297966 1.963411 28 6 0 1.279851 9.738292 0.655710 29 6 0 0.315429 10.527912 0.056548 30 6 0 -0.796428 10.886769 0.807893 31 6 0 -0.896781 10.445721 2.113911 32 1 0 4.015564 11.841438 6.094874 33 1 0 0.838762 12.610014 3.519902 34 1 0 0.919195 7.979471 5.321640 35 1 0 -2.207801 8.972051 4.139021 36 1 0 -2.743530 7.004386 8.934276 37 1 0 -1.027622 6.783552 10.475235 38 1 0 0.628506 5.771666 11.980930 39 1 0 3.192422 4.969888 8.626567 40 1 0 1.512502 5.966270 7.113622 41 1 0 1.953114 8.681991 2.395791 42 1 0 0.435092 10.851235 -0.970226 43 1 0 -1.586105 11.502923 0.395113 44 1 0 -0.929100 11.081866 4.838015 45 1 0 -0.242577 10.104483 6.144841 46 1 0 -0.482466 6.499397 3.616557 47 1 0 -2.255738 6.510063 3.627327 48 1 0 -1.374963 7.425223 2.397045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649285 4.234056 4.798645 0.000000 5 N 5.479517 3.876188 5.597429 2.845145 0.000000 6 N 5.970055 5.179580 6.199133 3.086731 1.352415 7 N 7.663388 5.329624 5.656407 4.499087 2.188530 8 N 2.551467 5.245291 7.418374 2.767773 4.372231 9 N 9.342497 12.663213 13.171319 9.010968 10.137922 10 C 7.248516 5.844674 6.182428 4.066027 2.084225 11 C 6.630747 4.023479 5.252773 3.812405 1.343877 12 C 4.117072 2.997210 5.824925 2.421364 1.448713 13 C 4.044893 2.870169 4.881776 1.406733 2.498920 14 C 2.846838 2.994360 5.875193 2.438541 3.848910 15 C 3.698390 3.805326 5.595536 2.958523 5.056296 16 C 1.734964 4.217065 7.166451 2.939982 4.275576 17 C 1.718592 6.330213 9.533031 4.989462 5.950110 18 C 2.540229 6.337082 8.792238 4.087016 5.351442 19 C 8.188027 11.552840 12.274389 7.982236 9.146095 20 C 3.985085 7.619670 9.494321 4.760995 6.050206 21 C 4.700177 8.699627 10.843893 6.077254 7.035180 22 C 6.072748 9.922696 11.642644 6.961924 7.937267 23 C 6.758696 10.191704 11.229809 6.765846 7.979701 24 C 6.291632 9.292783 9.933290 5.614445 7.126049 25 C 4.977397 7.977499 8.994104 4.480375 6.112002 26 C 5.272506 2.370360 3.620481 2.359771 3.015003 27 C 6.427278 3.618835 2.345969 2.653305 3.658093 28 C 7.589750 4.070819 1.345819 4.036194 4.670664 29 C 7.834298 3.614143 2.349607 4.947248 5.142536 30 C 6.921651 2.343918 3.605512 4.796238 4.704776 31 C 5.608287 1.357258 4.059555 3.682649 3.676436 32 H 8.034965 6.918927 6.829399 4.790678 3.126245 33 H 6.814283 3.423953 5.054554 4.302645 2.133598 34 H 4.124320 4.773495 5.744497 0.976916 3.230541 35 H 2.846438 2.277198 6.219663 3.354741 4.118792 36 H 2.454007 7.243087 10.611571 6.052373 6.878309 37 H 4.423933 8.705076 11.367131 6.577046 7.286587 38 H 6.769691 10.780644 12.688309 7.981400 8.782727 39 H 7.115330 9.735561 9.776768 5.801505 7.451422 40 H 4.919004 7.365055 7.989465 3.635255 5.619756 41 H 6.570230 4.507461 2.584973 2.259646 3.776471 42 H 8.865950 4.503254 2.590041 5.990108 6.109927 43 H 7.357147 2.554438 4.505876 5.762696 5.431497 44 H 4.185154 2.295240 6.140511 3.358887 2.074062 45 H 3.535607 3.823143 6.767165 2.724136 2.043196 46 H 4.195027 4.643155 5.469550 2.620237 5.177937 47 H 3.434883 4.389692 6.570527 3.938311 5.960681 48 H 4.593028 3.474042 4.882172 3.364402 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439486 6.426919 0.000000 9 N 9.144517 11.228499 7.628647 0.000000 10 C 1.317482 1.358406 5.731753 9.911918 0.000000 11 C 2.200812 1.319075 5.662713 11.307418 2.087384 12 C 2.438695 3.602768 3.364967 10.019706 3.476148 13 C 3.302531 4.417273 2.968436 10.002863 4.296657 14 C 4.614010 5.899766 2.476772 10.046217 5.732264 15 C 5.742559 6.936205 3.180533 10.374224 6.786778 16 C 4.724141 6.439214 1.300447 8.885829 5.993802 17 C 6.059959 8.063308 2.302774 7.749627 7.372314 18 C 5.255842 7.376193 1.381629 6.857402 6.558238 19 C 8.219234 10.361550 6.488546 1.157307 9.072148 20 C 5.629133 7.863259 2.467351 5.383863 6.848473 21 C 6.532279 8.778716 3.729624 4.825811 7.706420 22 C 7.247084 9.492226 4.874524 3.504984 8.312733 23 C 7.167477 9.375346 5.086740 2.591423 8.141071 24 C 6.351849 8.520999 4.254076 3.506078 7.329297 25 C 5.530215 7.726130 2.875814 4.827494 6.642046 26 C 4.028889 4.377159 4.428326 11.341601 4.662743 27 C 4.402966 4.488220 5.190648 11.520689 4.788669 28 C 5.485134 5.063755 6.536612 12.836567 5.635141 29 C 6.175038 5.519183 7.206666 13.918820 6.306763 30 C 5.915153 5.425260 6.682979 13.780662 6.211387 31 C 4.909180 4.872598 5.357296 12.556624 5.437320 32 H 2.098146 2.150840 6.352797 9.612498 1.081002 33 H 3.229708 2.145554 6.158294 12.254462 3.146472 34 H 3.240289 5.024765 1.926590 8.153872 4.379503 35 H 5.091813 6.134264 3.316792 10.937734 6.148443 36 H 6.934129 8.957829 3.345121 7.701197 8.231025 37 H 6.902247 9.100698 4.065602 5.629547 8.100266 38 H 8.074593 10.298498 5.830888 3.486539 9.107493 39 H 6.608482 8.667000 4.894247 3.488627 7.466221 40 H 5.125015 7.217493 2.531498 5.640639 6.215302 41 H 4.196923 4.556762 4.942399 10.723180 4.594479 42 H 7.120808 6.243617 8.279353 14.921382 7.130504 43 H 6.708270 6.092765 7.438250 14.686553 6.977197 44 H 3.264804 3.956937 4.075646 10.947793 4.120873 45 H 2.523655 4.182059 2.755776 9.192133 3.748614 46 H 5.638685 6.963323 3.005667 9.656886 6.667031 47 H 6.640034 7.924736 3.473647 10.551826 7.746002 48 H 6.091839 6.952064 4.187246 11.338780 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799173 2.544831 1.563288 0.000000 15 C 5.896302 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976651 2.526551 1.506891 2.481697 17 C 7.237833 4.808633 4.825708 3.916773 4.665460 18 C 6.683503 4.390950 4.276058 3.673053 4.351099 19 C 10.353765 8.949646 8.925086 8.920534 9.277451 20 C 7.387531 5.362550 5.286354 4.937425 5.489195 21 C 8.365364 6.396193 6.523599 6.143405 6.775222 22 C 9.237230 7.470434 7.587991 7.340624 7.892500 23 C 9.237438 7.659374 7.622366 7.539140 7.942411 24 C 8.361382 6.822392 6.598010 6.600067 6.885384 25 C 7.393871 5.630917 5.346551 5.240364 5.574681 26 C 3.312227 2.515428 1.525467 2.537262 2.998426 27 C 3.733249 3.583269 2.536151 3.621078 3.663089 28 C 4.392391 4.718428 3.805988 4.763874 4.652943 29 C 4.696461 5.075807 4.348174 5.118549 5.093226 30 C 4.363305 4.385911 3.844229 4.417131 4.635798 31 C 3.673410 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462804 5.222109 6.635885 7.636984 33 H 1.080384 2.861606 3.594191 4.875564 5.920568 34 H 4.389704 2.661076 1.930696 2.485964 3.081554 35 H 4.913537 2.739264 2.163947 1.091797 2.153540 36 H 8.161046 5.769750 5.885205 4.952577 5.662042 37 H 8.606954 6.548191 6.812020 6.305736 7.047749 38 H 10.069843 8.328705 8.547208 8.269705 8.869813 39 H 8.610295 7.278886 6.939982 7.076452 7.228406 40 H 6.852144 5.148947 4.634706 4.618819 4.803952 41 H 4.024878 3.829148 2.732845 3.865114 3.816758 42 H 5.526591 6.122712 5.430973 6.168527 6.056245 43 H 5.006315 5.062279 4.689683 5.088594 5.346708 44 H 2.723275 1.089737 2.184723 2.814958 4.226704 45 H 3.298489 1.089316 2.176824 2.736655 4.182305 46 H 6.074389 4.221434 2.782924 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883467 4.244816 2.833998 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973185 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792442 24 C 5.542013 4.933571 3.763131 2.452425 2.418817 25 C 4.160553 3.753885 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763083 10.292235 6.769295 27 C 4.877805 7.244399 6.563976 10.535788 7.381047 28 C 6.127381 8.531599 7.912612 11.871850 8.758437 29 C 6.575980 8.989109 8.555118 12.914867 9.551436 30 C 5.869777 8.217962 7.963217 12.726331 9.094279 31 C 4.530915 6.860416 6.611953 11.482048 7.765374 32 H 6.779002 7.973414 7.071301 8.866916 7.150470 33 H 5.740635 7.649366 7.230128 11.270876 8.083597 34 H 2.445984 4.195746 3.181161 7.097615 3.785460 35 H 2.120252 4.266507 4.331818 9.798675 5.703145 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820584 2.742200 2.723909 4.581780 2.158159 38 H 6.859234 5.066607 4.644428 2.672500 3.401540 39 H 6.184054 5.870714 4.631897 2.673261 3.401412 40 H 3.783514 4.021951 2.686501 4.590662 2.147846 41 H 4.900495 7.147468 6.293475 9.781189 6.924264 42 H 7.639224 10.054427 9.630718 13.933064 10.621333 43 H 6.510208 8.773485 8.659131 13.614188 9.865133 44 H 3.389484 5.162151 5.012136 9.861808 6.124743 45 H 2.567879 3.954256 3.546388 8.108512 4.479399 46 H 2.769446 4.792784 4.198939 8.597075 5.102490 47 H 2.685319 4.465108 4.391718 9.445838 5.586994 48 H 3.436883 5.698992 5.407391 10.257716 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033772 9.073288 9.029012 7.928272 6.721074 27 C 8.705554 9.613112 9.370695 8.156627 7.073595 28 C 10.085671 10.994652 10.729912 9.494989 8.434883 29 C 10.841087 11.849029 11.710620 10.531142 9.390524 30 C 10.317578 11.424330 11.447891 10.363329 9.135160 31 C 8.963798 10.093222 10.176065 9.142625 7.883911 32 H 7.917715 8.355802 8.079503 7.322082 6.826713 33 H 9.088024 10.045276 10.103812 9.211421 8.163310 34 H 5.109460 5.999502 5.842554 4.729571 3.542743 35 H 6.797252 8.065735 8.394293 7.543095 6.170720 36 H 2.929114 4.246173 5.260307 5.270956 4.274997 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061010 8.686969 7.420022 6.437881 42 H 11.917871 12.915112 12.748392 11.548527 10.429310 43 H 11.041040 12.199881 12.307099 11.269289 10.008645 44 H 7.079154 8.231549 8.542485 7.773688 6.544838 45 H 5.410649 6.504515 6.799881 6.087519 4.905399 46 H 6.455643 7.444969 7.325072 6.171715 4.940313 47 H 6.781543 7.939886 8.095312 7.133419 5.819744 48 H 7.837396 8.942282 8.944825 7.837690 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621140 6.441418 7.202620 7.212408 33 H 3.159424 3.675126 4.079821 4.074782 3.605331 34 H 3.200655 3.616968 4.999443 5.880499 5.636458 35 H 2.761893 4.036652 4.988416 5.045193 4.093230 36 H 7.308965 8.319972 9.601901 10.029283 9.214239 37 H 8.332926 9.145086 10.510851 11.152266 10.504634 38 H 10.048673 10.634192 12.017445 12.841759 12.370589 39 H 8.152599 8.197129 9.483152 10.611971 10.585465 40 H 5.907120 6.143095 7.482440 8.487865 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737682 3.984994 4.916943 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319669 3.649359 4.728935 5.435001 5.218832 47 H 4.008404 4.724708 5.634923 5.958562 5.406879 48 H 2.672290 3.194739 3.928177 4.238164 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110158 4.160921 0.000000 34 H 4.435052 5.010008 4.969371 0.000000 35 H 2.826933 7.126641 4.785355 3.487392 0.000000 36 H 7.859431 8.783202 8.577373 5.236171 5.210872 37 H 9.129093 8.378752 9.263244 5.637363 6.806611 38 H 11.024126 9.108235 10.881002 7.021755 8.932113 39 H 9.440393 7.369209 9.486267 5.014748 8.081942 40 H 7.132127 6.466898 7.583408 2.759745 5.632372 41 H 3.363347 5.283846 4.234946 3.181684 4.520641 42 H 3.383818 7.982226 4.839163 6.933178 6.051497 43 H 2.132395 7.998786 4.107303 6.554534 4.561652 44 H 2.797583 5.158135 2.682908 3.643479 2.564174 45 H 4.097905 4.599052 3.786460 2.557938 3.027841 46 H 4.243004 7.410245 6.252569 2.657551 3.060027 47 H 4.430191 8.593112 6.840823 3.887166 2.515057 48 H 3.071194 7.888896 5.748343 3.758139 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.708750 2.456377 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744078 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818518 10.104428 7.357864 5.461429 42 H 11.090584 12.234547 13.913011 11.588423 9.506434 43 H 9.720791 11.144202 13.114228 11.544337 9.240902 44 H 6.057833 7.089672 9.035795 8.288326 6.108119 45 H 4.862748 5.513365 7.320657 6.657496 4.598222 46 H 5.800479 6.886174 8.469155 6.398780 4.061229 47 H 5.352197 6.962537 8.868302 7.552946 5.162325 48 H 6.692195 8.111075 9.929702 8.105345 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490850 6.388974 6.052355 4.763451 4.409808 47 H 4.893708 6.871959 5.985337 4.911935 4.828100 48 H 3.557466 5.133456 4.547522 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715861719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000036 0.000003 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2632 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000000512 0.000000076 2 9 0.000000351 0.000000859 0.000000522 3 9 -0.000000242 0.000000560 0.000000061 4 8 -0.000000107 0.000000013 -0.000000053 5 7 0.000000413 -0.000000115 0.000000416 6 7 0.000000817 -0.000000513 0.000000168 7 7 0.000000588 -0.000000385 0.000000613 8 7 -0.000000237 -0.000000091 -0.000000128 9 7 -0.000000538 -0.000001788 -0.000000987 10 6 0.000000651 -0.000000589 0.000000565 11 6 0.000000858 0.000000141 0.000000489 12 6 0.000000268 0.000000054 0.000000375 13 6 0.000000229 0.000000366 0.000000190 14 6 -0.000000043 0.000000508 0.000000161 15 6 -0.000000363 0.000000662 -0.000000135 16 6 -0.000000327 0.000000348 -0.000000023 17 6 -0.000000176 0.000000172 -0.000000019 18 6 -0.000000114 -0.000000204 -0.000000330 19 6 -0.000000403 -0.000001522 -0.000000743 20 6 -0.000000232 -0.000000509 -0.000000270 21 6 -0.000000155 -0.000000732 -0.000000332 22 6 -0.000000231 -0.000001074 -0.000000586 23 6 -0.000000381 -0.000001190 -0.000000633 24 6 -0.000000490 -0.000000907 -0.000000637 25 6 -0.000000272 -0.000000686 -0.000000489 26 6 0.000000053 0.000000524 0.000000194 27 6 0.000000001 0.000000392 0.000000020 28 6 0.000000100 0.000000521 0.000000180 29 6 0.000000097 0.000000959 0.000000260 30 6 0.000000236 0.000001047 0.000000393 31 6 0.000000046 0.000000863 0.000000570 32 1 0.000000699 -0.000000831 0.000000331 33 1 0.000000694 0.000000215 0.000000647 34 1 -0.000000103 -0.000000083 -0.000000084 35 1 -0.000000056 0.000000760 0.000000172 36 1 -0.000000080 0.000000031 -0.000000073 37 1 -0.000000110 -0.000000628 -0.000000215 38 1 -0.000000214 -0.000001237 -0.000000484 39 1 -0.000000498 -0.000001066 -0.000000764 40 1 -0.000000401 -0.000000460 -0.000000503 41 1 -0.000000170 0.000000210 -0.000000064 42 1 0.000000097 0.000001070 0.000000391 43 1 0.000000290 0.000001271 0.000000618 44 1 0.000000460 0.000000361 0.000000435 45 1 0.000000363 0.000000033 0.000000331 46 1 -0.000000554 0.000000486 -0.000000308 47 1 -0.000000533 0.000000823 -0.000000212 48 1 -0.000000384 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000074 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 4.55D-12 DEPred=-1.50D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.54277177D-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= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27860 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09787 A53 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11737 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 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0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.971964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926592 6.672197 2 9 0 -1.993567 10.817257 2.821843 3 9 0 2.363515 9.382153 -0.058480 4 8 0 1.085030 8.419785 4.465495 5 7 0 1.126411 11.195083 5.090707 6 7 0 2.138403 10.916523 5.943530 7 7 0 2.709328 12.614136 4.570774 8 7 0 -0.491442 7.381736 6.489792 9 7 0 3.767686 4.254643 11.992283 10 6 0 3.059584 11.790691 5.592795 11 6 0 1.488269 12.206438 4.283102 12 6 0 -0.102273 10.427909 5.114147 13 6 0 -0.055349 9.191508 4.177613 14 6 0 -1.350360 8.337808 4.372582 15 6 0 -1.366110 7.115852 3.443479 16 6 0 -1.476986 7.878982 5.802324 17 6 0 -2.193314 7.229887 8.033599 18 6 0 -0.873918 7.013865 7.765441 19 6 0 2.984732 4.723073 11.280301 20 6 0 0.121509 6.431386 8.682723 21 6 0 -0.114439 6.372562 10.060449 22 6 0 0.817914 5.811100 10.914691 23 6 0 2.013821 5.303026 10.398443 24 6 0 2.264782 5.363781 9.025182 25 6 0 1.323265 5.924412 8.178966 26 6 0 0.067496 9.650290 2.727966 27 6 0 1.176727 9.297951 1.963404 28 6 0 1.279839 9.738271 0.655701 29 6 0 0.315419 10.527895 0.056543 30 6 0 -0.796430 10.886764 0.807895 31 6 0 -0.896777 10.445721 2.113915 32 1 0 4.015593 11.841447 6.094826 33 1 0 0.838747 12.610037 3.519913 34 1 0 0.919199 7.979471 5.321643 35 1 0 -2.207795 8.972062 4.139025 36 1 0 -2.743533 7.004408 8.934285 37 1 0 -1.027690 6.783418 10.475227 38 1 0 0.628436 5.771528 11.980918 39 1 0 3.192477 4.970012 8.626588 40 1 0 1.512557 5.966394 7.113644 41 1 0 1.953106 8.681971 2.395781 42 1 0 0.435077 10.851214 -0.970233 43 1 0 -1.586106 11.502922 0.395118 44 1 0 -0.929084 11.081868 4.838017 45 1 0 -0.242553 10.104489 6.144841 46 1 0 -0.482477 6.499392 3.616577 47 1 0 -2.255749 6.510076 3.627337 48 1 0 -1.374959 7.425221 2.397056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649287 4.234055 4.798648 0.000000 5 N 5.479522 3.876179 5.597434 2.845151 0.000000 6 N 5.970073 5.179571 6.199120 3.086727 1.352415 7 N 7.663392 5.329611 5.656439 4.499112 2.188530 8 N 2.551466 5.245287 7.418377 2.767777 4.372242 9 N 9.342499 12.663210 13.171330 9.010970 10.137937 10 C 7.248529 5.844662 6.182433 4.066039 2.084225 11 C 6.630746 4.023466 5.252807 3.812428 1.343877 12 C 4.117073 2.997206 5.824929 2.421364 1.448713 13 C 4.044894 2.870167 4.881776 1.406733 2.498921 14 C 2.846838 2.994357 5.875189 2.438540 3.848911 15 C 3.698389 3.805329 5.595528 2.958520 5.056298 16 C 1.734963 4.217059 7.166450 2.939985 4.275582 17 C 1.718592 6.330208 9.533031 4.989465 5.950123 18 C 2.540229 6.337079 8.792241 4.087020 5.351458 19 C 8.188029 11.552838 12.274400 7.982238 9.146111 20 C 3.985085 7.619667 9.494327 4.761000 6.050224 21 C 4.700173 8.699647 10.843921 6.077282 7.035251 22 C 6.072746 9.922713 11.642671 6.961948 7.937332 23 C 6.758697 10.191701 11.229818 6.765849 7.979717 24 C 6.291637 9.292758 9.933277 5.614421 7.126013 25 C 4.977402 7.977473 8.994088 4.480347 6.111960 26 C 5.272504 2.370360 3.620481 2.359772 3.015001 27 C 6.427276 3.618835 2.345969 2.653308 3.658096 28 C 7.589745 4.070819 1.345819 4.036197 4.670666 29 C 7.834291 3.614143 2.349607 4.947250 5.142534 30 C 6.921644 2.343918 3.605512 4.796240 4.704770 31 C 5.608281 1.357258 4.059555 3.682650 3.676429 32 H 8.034985 6.918915 6.829397 4.790688 3.126246 33 H 6.814272 3.423940 5.054607 4.302674 2.133599 34 H 4.124324 4.773493 5.744501 0.976916 3.230546 35 H 2.846439 2.277193 6.219654 3.354741 4.118793 36 H 2.454005 7.243080 10.611570 6.052377 6.878322 37 H 4.423927 8.705117 11.367175 6.577093 7.286699 38 H 6.769686 10.780674 12.688350 7.981436 8.782820 39 H 7.115337 9.735522 9.776736 5.801462 7.451348 40 H 4.919013 7.365007 7.989424 3.635189 5.619659 41 H 6.570230 4.507461 2.584974 2.259649 3.776477 42 H 8.865943 4.503254 2.590041 5.990111 6.109925 43 H 7.357138 2.554438 4.505876 5.762697 5.431489 44 H 4.185148 2.295235 6.140515 3.358886 2.074061 45 H 3.535614 3.823141 6.767168 2.724135 2.043197 46 H 4.195021 4.643162 5.469554 2.620238 5.177943 47 H 3.434883 4.389689 6.570515 3.938312 5.960683 48 H 4.593030 3.474051 4.882154 3.364394 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439505 6.426940 0.000000 9 N 9.144540 11.228536 7.628649 0.000000 10 C 1.317482 1.358406 5.731777 9.911956 0.000000 11 C 2.200812 1.319075 5.662728 11.307442 2.087384 12 C 2.438697 3.602768 3.364970 10.019707 3.476149 13 C 3.302526 4.417283 2.968438 10.002864 4.296660 14 C 4.614012 5.899773 2.476771 10.046216 5.732270 15 C 5.742557 6.936217 3.180529 10.374219 6.786784 16 C 4.724154 6.439225 1.300447 8.885831 5.993816 17 C 6.059987 8.063323 2.302774 7.749630 7.372339 18 C 5.255871 7.376217 1.381629 6.857403 6.558269 19 C 8.219260 10.361586 6.488548 1.157307 9.072186 20 C 5.629165 7.863289 2.467351 5.383865 6.848510 21 C 6.532374 8.778806 3.729632 4.825811 7.706522 22 C 7.247171 9.492314 4.874530 3.504984 8.312832 23 C 7.167505 9.375381 5.086741 2.591423 8.141110 24 C 6.351811 8.520975 4.254070 3.506079 7.329268 25 C 5.530171 7.726100 2.875806 4.827495 6.642011 26 C 4.028877 4.377168 4.428327 11.341603 4.662740 27 C 4.402953 4.488243 5.190651 11.520695 4.788672 28 C 5.485120 5.063777 6.536613 12.836574 5.635141 29 C 6.175023 5.519192 7.206666 13.918826 6.306756 30 C 5.915139 5.425257 6.682978 13.780664 6.211376 31 C 4.909167 4.872594 5.357294 12.556624 5.437310 32 H 2.098147 2.150839 6.352825 9.612546 1.081002 33 H 3.229708 2.145554 6.158305 12.254483 3.146472 34 H 3.240289 5.024787 1.926595 8.153873 4.379517 35 H 5.091817 6.134265 3.316792 10.937736 6.148446 36 H 6.934158 8.957843 3.345121 7.701203 8.231052 37 H 6.902389 9.100831 4.065616 5.629546 8.100415 38 H 8.074716 10.298622 5.830897 3.486540 9.107630 39 H 6.608394 8.666931 4.894238 3.488627 7.466139 40 H 5.124903 7.217404 2.531481 5.640639 6.215200 41 H 4.196912 4.556795 4.942403 10.723188 4.594488 42 H 7.120793 6.243627 8.279353 14.921389 7.130497 43 H 6.708256 6.092754 7.438247 14.686554 6.977183 44 H 3.264808 3.956931 4.075643 10.947792 4.120872 45 H 2.523663 4.182058 2.755780 9.192131 3.748618 46 H 5.638684 6.963347 3.005658 9.656875 6.667044 47 H 6.640037 7.924746 3.473647 10.551827 7.746010 48 H 6.091829 6.952071 4.187241 11.338771 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388758 1.551768 0.000000 14 C 4.799179 2.544831 1.563289 0.000000 15 C 5.896313 3.918946 2.562303 1.535141 0.000000 16 C 5.461470 2.976652 2.526552 1.506890 2.481696 17 C 7.237841 4.808638 4.825710 3.916772 4.665456 18 C 6.683519 4.390956 4.276061 3.673053 4.351094 19 C 10.353789 8.949649 8.925087 8.920534 9.277446 20 C 7.387552 5.362556 5.286357 4.937424 5.489188 21 C 8.365436 6.396240 6.523627 6.143413 6.775209 22 C 9.237299 7.470474 7.588015 7.340630 7.892487 23 C 9.237462 7.659377 7.622367 7.539139 7.942405 24 C 8.361355 6.822356 6.597987 6.600059 6.885386 25 C 7.393837 5.630875 5.346524 5.240354 5.574684 26 C 3.312240 2.515427 1.525467 2.537260 2.998426 27 C 3.733277 3.583271 2.536151 3.621075 3.663085 28 C 4.392418 4.718430 3.805988 4.763869 4.652937 29 C 4.696475 5.075808 4.348174 5.118544 5.093222 30 C 4.363307 4.385911 3.844229 4.417127 4.635797 31 C 3.673410 3.103700 2.557323 3.122597 3.616081 32 H 3.130963 4.462806 5.222111 6.635892 7.636990 33 H 1.080384 2.861605 3.594206 4.875569 5.920583 34 H 4.389722 2.661073 1.930695 2.485965 3.081554 35 H 4.913536 2.739267 2.163948 1.091797 2.153539 36 H 8.161051 5.769754 5.885207 4.952576 5.662037 37 H 8.607067 6.548273 6.812069 6.305752 7.047732 38 H 10.069943 8.328767 8.547245 8.269716 8.869796 39 H 8.610230 7.278823 6.939941 7.076439 7.228413 40 H 6.852059 5.148862 4.634649 4.618801 4.803966 41 H 4.024912 3.829151 2.732846 3.865111 3.816752 42 H 5.526606 6.122713 5.430972 6.168522 6.056241 43 H 5.006309 5.062278 4.689683 5.088590 5.346708 44 H 2.723267 1.089737 2.184721 2.814954 4.226702 45 H 3.298485 1.089316 2.176825 2.736659 4.182307 46 H 6.074411 4.221436 2.782928 2.168995 1.091234 47 H 6.848083 4.711421 3.512071 2.171572 1.091891 48 H 5.883475 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.228440 1.363591 0.000000 19 C 7.737889 6.605857 5.700101 0.000000 20 C 3.598252 2.533253 1.473622 4.226558 0.000000 21 C 4.717781 3.027349 2.501027 3.716681 1.399021 22 C 5.973190 4.402401 3.771832 2.452056 2.418970 23 C 6.320252 5.196659 4.265994 1.434116 2.792442 24 C 5.542010 4.933579 3.763132 2.452427 2.418817 25 C 4.160550 3.753894 2.487071 3.717791 1.398217 26 C 3.869708 6.254547 5.763085 10.292238 6.769298 27 C 4.877804 7.244400 6.563980 10.535794 7.381052 28 C 6.127379 8.531598 7.912614 11.871857 8.758442 29 C 6.575976 8.989106 8.555118 12.914873 9.551438 30 C 5.869773 8.217958 7.963216 12.726334 9.094280 31 C 4.530911 6.860412 6.611952 11.482049 7.765374 32 H 6.779020 7.973446 7.071338 8.866965 7.150515 33 H 5.740637 7.649364 7.230137 11.270896 8.083612 34 H 2.445988 4.195750 3.181166 7.097617 3.785464 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597068 2.932593 37 H 4.820596 2.742181 2.723911 4.581779 2.158160 38 H 6.859241 5.066597 4.644428 2.672500 3.401540 39 H 6.184048 5.870725 4.631898 2.673262 3.401413 40 H 3.783506 4.021966 2.686503 4.590662 2.147846 41 H 4.900496 7.147471 6.293480 9.781197 6.924270 42 H 7.639220 10.054424 9.630718 13.933070 10.621336 43 H 6.510202 8.773479 8.659129 13.614189 9.865132 44 H 3.389479 5.162149 5.012136 9.861808 6.124744 45 H 2.567884 3.954265 3.546396 8.108511 4.479405 46 H 2.769442 4.792773 4.198927 8.597065 5.102476 47 H 2.685320 4.465106 4.391716 9.445839 5.586992 48 H 3.436883 5.698990 5.407386 10.257707 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033798 9.073311 9.029015 7.928251 6.721051 27 C 8.705581 9.613138 9.370701 8.156609 7.073574 28 C 10.085697 10.994677 10.729919 9.494972 8.434864 29 C 10.841112 11.849052 11.710625 10.531124 9.390504 30 C 10.317601 11.424351 11.447893 10.363309 9.135137 31 C 8.963821 10.093242 10.176065 9.142603 7.883887 32 H 7.917830 8.355916 8.079552 7.322055 6.826681 33 H 9.088085 10.045334 10.103831 9.211395 8.163279 34 H 5.109486 5.999523 5.842556 4.729549 3.542715 35 H 6.797264 8.065745 8.394295 7.543088 6.170711 36 H 2.929097 4.246162 5.260311 5.270971 4.275013 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867118 3.388396 2.140786 1.082823 41 H 8.267723 9.061037 8.686976 7.420006 6.437861 42 H 11.917896 12.915136 12.748397 11.548510 10.429290 43 H 11.041061 12.199901 12.307100 11.269268 10.008622 44 H 7.079195 8.231584 8.542484 7.773651 6.544797 45 H 5.410700 6.504556 6.799882 6.087479 4.905353 46 H 6.455620 7.444947 7.325061 6.171715 4.940314 47 H 6.781522 7.939868 8.095312 7.133437 5.819765 48 H 7.837384 8.942270 8.944817 7.837685 6.554642 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632440 5.621137 6.441412 7.202608 7.212394 33 H 3.159448 3.675169 4.079867 4.074815 3.605345 34 H 3.200655 3.616971 4.999445 5.880501 5.636458 35 H 2.761889 4.036646 4.988408 5.045184 4.093221 36 H 7.308965 8.319973 9.601899 10.029279 9.214234 37 H 8.332973 9.145133 10.510896 11.152310 10.504677 38 H 10.048710 10.634231 12.017484 12.841796 12.370624 39 H 8.152561 8.197092 9.483117 10.611937 10.585428 40 H 5.907069 6.143047 7.482395 8.487821 8.324898 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984997 4.916946 4.971737 4.037022 45 H 3.460847 4.488795 5.708105 6.128457 5.422336 46 H 3.319677 3.649365 4.728940 5.435008 5.218840 47 H 4.008401 4.724702 5.634913 5.958553 5.406872 48 H 2.672286 3.194726 3.928164 4.238156 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475113 0.000000 33 H 3.110167 4.160921 0.000000 34 H 4.435051 5.010022 4.969391 0.000000 35 H 2.826926 7.126646 4.785351 3.487394 0.000000 36 H 7.859427 8.783237 8.577367 5.236176 5.210873 37 H 9.129137 8.378918 9.263340 5.637406 6.806634 38 H 11.024160 9.108393 10.881087 7.021788 8.932128 39 H 9.440355 7.369122 9.486210 5.014708 8.081928 40 H 7.132079 6.466794 7.583332 2.759677 5.632354 41 H 3.363346 5.283850 4.234994 3.181688 4.520636 42 H 3.383818 7.982213 4.839196 6.933180 6.051487 43 H 2.132396 7.998769 4.107305 6.554534 4.561643 44 H 2.797581 5.158135 2.682895 3.643475 2.564172 45 H 4.097904 4.599057 3.786454 2.557934 3.027849 46 H 4.243012 7.410257 6.252596 2.657552 3.060027 47 H 4.430186 8.593122 6.840831 3.887170 2.515054 48 H 3.071196 7.888892 5.748358 3.758133 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708730 2.456375 0.000000 39 H 6.282488 4.951335 4.297472 0.000000 40 H 4.744102 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818565 10.104468 7.357828 5.461380 42 H 11.090579 12.234590 13.913048 11.588389 9.506392 43 H 9.720784 11.144243 13.114261 11.544300 9.240858 44 H 6.057831 7.089748 9.035852 8.288264 6.108041 45 H 4.862756 5.513455 7.320722 6.657428 4.598132 46 H 5.800468 6.886146 8.469128 6.398789 4.061247 47 H 5.352195 6.962502 8.868274 7.552977 5.162369 48 H 6.692192 8.111064 9.929688 8.105344 5.719452 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970754 4.510911 0.000000 45 H 4.571644 7.186172 6.067955 1.770419 0.000000 46 H 3.490853 6.388981 6.052364 4.763450 4.409808 47 H 4.893702 6.871948 5.985330 4.911931 4.828104 48 H 3.557449 5.133449 4.547526 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4708779764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000064 -0.000009 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1283 221. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000000464 0.000000157 2 9 0.000000239 0.000001035 0.000000520 3 9 0.000000021 0.000000469 -0.000000023 4 8 -0.000000020 0.000000038 -0.000000121 5 7 0.000000668 -0.000000066 0.000000279 6 7 0.000000108 -0.000000415 0.000000657 7 7 0.000001022 -0.000000256 0.000000578 8 7 -0.000000067 -0.000000009 -0.000000223 9 7 -0.000000252 -0.000001928 -0.000000697 10 6 0.000000675 -0.000000524 -0.000000005 11 6 0.000000444 -0.000000196 0.000000662 12 6 0.000000489 0.000000218 0.000000312 13 6 -0.000000231 0.000000193 0.000000081 14 6 -0.000000228 0.000000519 -0.000000118 15 6 -0.000000450 0.000000762 -0.000000134 16 6 0.000000280 0.000000241 0.000000057 17 6 -0.000000017 -0.000000041 -0.000000170 18 6 -0.000000283 -0.000000012 -0.000000002 19 6 -0.000000949 -0.000001265 -0.000001305 20 6 -0.000000267 -0.000000499 -0.000000510 21 6 -0.000000192 -0.000000692 -0.000000254 22 6 0.000000012 -0.000001133 -0.000000418 23 6 -0.000000238 -0.000001233 -0.000000550 24 6 -0.000000350 -0.000001127 -0.000000371 25 6 -0.000000420 -0.000000631 -0.000000509 26 6 0.000000098 0.000000506 0.000000282 27 6 -0.000000085 0.000000470 0.000000153 28 6 -0.000000291 0.000000831 0.000000093 29 6 0.000000077 0.000000854 0.000000513 30 6 0.000000212 0.000000965 0.000000566 31 6 0.000000423 0.000000793 0.000000087 32 1 0.000000704 -0.000000906 0.000000389 33 1 0.000000728 0.000000250 0.000000711 34 1 -0.000000154 -0.000000131 -0.000000197 35 1 0.000000126 0.000000698 0.000000307 36 1 -0.000000151 0.000000053 -0.000000077 37 1 -0.000000039 -0.000000516 -0.000000234 38 1 -0.000000173 -0.000001085 -0.000000546 39 1 -0.000000631 -0.000001134 -0.000000789 40 1 -0.000000449 -0.000000555 -0.000000523 41 1 -0.000000085 0.000000152 -0.000000058 42 1 0.000000101 0.000001079 0.000000406 43 1 0.000000354 0.000001214 0.000000627 44 1 0.000000536 0.000000377 0.000000627 45 1 0.000000359 -0.000000047 0.000000278 46 1 -0.000000456 0.000000456 -0.000000274 47 1 -0.000000487 0.000000869 -0.000000165 48 1 -0.000000412 0.000000895 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000100 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 6.14D-11 DEPred=-5.97D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.59780038D-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= 2.43473502D-03 Quartic linear search produced a step of -0.78506. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27860 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 -0.00000 0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 0.00000 -0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 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1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 -0.00000 0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 -0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.519635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926555 6.672183 2 9 0 -1.993573 10.817256 2.821839 3 9 0 2.363525 9.382175 -0.058472 4 8 0 1.085027 8.419788 4.465493 5 7 0 1.126403 11.195078 5.090720 6 7 0 2.138381 10.916521 5.943559 7 7 0 2.709337 12.614111 4.570788 8 7 0 -0.491439 7.381736 6.489788 9 7 0 3.767694 4.254667 11.992287 10 6 0 3.059574 11.790676 5.592823 11 6 0 1.488278 12.206419 4.283106 12 6 0 -0.102283 10.427907 5.114150 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350364 8.337805 4.372577 15 6 0 -1.366113 7.115855 3.443466 16 6 0 -1.476987 7.878970 5.802317 17 6 0 -2.193317 7.229857 8.033586 18 6 0 -0.873917 7.013856 7.765434 19 6 0 2.984740 4.723091 11.280303 20 6 0 0.121513 6.431386 8.682719 21 6 0 -0.114411 6.372618 10.060451 22 6 0 0.817943 5.811161 10.914696 23 6 0 2.013827 5.303039 10.398444 24 6 0 2.264765 5.363739 9.025176 25 6 0 1.323247 5.924365 8.178957 26 6 0 0.067493 9.650294 2.727966 27 6 0 1.176728 9.297962 1.963407 28 6 0 1.279844 9.738286 0.655706 29 6 0 0.315423 10.527909 0.056547 30 6 0 -0.796430 10.886771 0.807895 31 6 0 -0.896781 10.445724 2.113913 32 1 0 4.015577 11.841431 6.094866 33 1 0 0.838768 12.610015 3.519904 34 1 0 0.919196 7.979471 5.321640 35 1 0 -2.207799 8.972059 4.139026 36 1 0 -2.743536 7.004364 8.934268 37 1 0 -1.027643 6.783516 10.475230 38 1 0 0.628484 5.771634 11.980928 39 1 0 3.192442 4.969932 8.626578 40 1 0 1.512521 5.966306 7.113630 41 1 0 1.953108 8.681983 2.395785 42 1 0 0.435083 10.851231 -0.970228 43 1 0 -1.586106 11.502928 0.395117 44 1 0 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6.330217 9.533031 4.989465 5.950124 18 C 2.540229 6.337082 8.792239 4.087018 5.351447 19 C 8.188027 11.552837 12.274396 7.982237 9.146090 20 C 3.985085 7.619669 9.494324 4.760997 6.050208 21 C 4.700176 8.699630 10.843902 6.077262 7.035195 22 C 6.072747 9.922698 11.642653 6.961931 7.937279 23 C 6.758696 10.191702 11.229814 6.765848 7.979697 24 C 6.291633 9.292776 9.933290 5.614439 7.126031 25 C 4.977399 7.977493 8.994102 4.480368 6.111985 26 C 5.272509 2.370360 3.620481 2.359771 3.015005 27 C 6.427279 3.618835 2.345969 2.653306 3.658096 28 C 7.589749 4.070819 1.345819 4.036195 4.670668 29 C 7.834298 3.614143 2.349607 4.947249 5.142539 30 C 6.921653 2.343918 3.605512 4.796239 4.704777 31 C 5.608290 1.357258 4.059555 3.682649 3.676436 32 H 8.034983 6.918925 6.829406 4.790681 3.126245 33 H 6.814295 3.423951 5.054563 4.302648 2.133598 34 H 4.124324 4.773495 5.744499 0.976917 3.230539 35 H 2.846439 2.277196 6.219661 3.354741 4.118791 36 H 2.454006 7.243092 10.611571 6.052377 6.878326 37 H 4.423931 8.705083 11.367142 6.577059 7.286614 38 H 6.769689 10.780649 12.688322 7.981410 8.782746 39 H 7.115332 9.735551 9.776763 5.801494 7.451393 40 H 4.919007 7.365044 7.989456 3.635238 5.619724 41 H 6.570231 4.507461 2.584973 2.259647 3.776474 42 H 8.865949 4.503254 2.590041 5.990109 6.109930 43 H 7.357148 2.554438 4.505876 5.762696 5.431498 44 H 4.185167 2.295239 6.140513 3.358887 2.074062 45 H 3.535624 3.823142 6.767166 2.724135 2.043196 46 H 4.195021 4.643151 5.469539 2.620236 5.177936 47 H 3.434866 4.389693 6.570523 3.938311 5.960682 48 H 4.593018 3.474038 4.882171 3.364408 5.265409 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439485 6.426918 0.000000 9 N 9.144510 11.228494 7.628648 0.000000 10 C 1.317482 1.358406 5.731753 9.911913 0.000000 11 C 2.200812 1.319075 5.662711 11.307412 2.087384 12 C 2.438696 3.602768 3.364964 10.019700 3.476148 13 C 3.302531 4.417274 2.968435 10.002862 4.296659 14 C 4.614011 5.899767 2.476772 10.046219 5.732266 15 C 5.742560 6.936207 3.180538 10.374233 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059977 8.063323 2.302774 7.749627 7.372331 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219229 10.361546 6.488547 1.157307 9.072144 20 C 5.629137 7.863262 2.467351 5.383863 6.848478 21 C 6.532299 8.778735 3.729625 4.825811 7.706442 22 C 7.247100 9.492242 4.874525 3.504983 8.312752 23 C 7.167475 9.375344 5.086740 2.591422 8.141070 24 C 6.351828 8.520981 4.254076 3.506078 7.329276 25 C 5.530196 7.726113 2.875814 4.827494 6.642027 26 C 4.028889 4.377161 4.428325 11.341602 4.662745 27 C 4.402967 4.488226 5.190648 11.520693 4.788674 28 C 5.485136 5.063762 6.536611 12.836571 5.635146 29 C 6.175039 5.519188 7.206665 13.918823 6.306766 30 C 5.915153 5.425262 6.682978 13.780662 6.211388 31 C 4.909179 4.872599 5.357294 12.556623 5.437320 32 H 2.098146 2.150840 6.352798 9.612493 1.081002 33 H 3.229708 2.145554 6.158292 12.254457 3.146472 34 H 3.240286 5.024766 1.926590 8.153873 4.379503 35 H 5.091812 6.134263 3.316791 10.937734 6.148443 36 H 6.934150 8.957848 3.345121 7.701197 8.231047 37 H 6.902281 9.100730 4.065603 5.629547 8.100302 38 H 8.074619 10.298525 5.830889 3.486539 9.107522 39 H 6.608446 8.666966 4.894247 3.488627 7.466183 40 H 5.124977 7.217460 2.531497 5.640639 6.215265 41 H 4.196925 4.556769 4.942400 10.723185 4.594485 42 H 7.120810 6.243623 8.279353 14.921386 7.130508 43 H 6.708270 6.092765 7.438248 14.686552 6.977198 44 H 3.264805 3.956936 4.075642 10.947786 4.120873 45 H 2.523656 4.182059 2.755770 9.192124 3.748615 46 H 5.638686 6.963324 3.005676 9.656900 6.667033 47 H 6.640035 7.924737 3.473649 10.551831 7.746004 48 H 6.091843 6.952069 4.187251 11.338792 6.995381 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799173 2.544830 1.563288 0.000000 15 C 5.896302 3.918946 2.562302 1.535141 0.000000 16 C 5.461466 2.976653 2.526552 1.506891 2.481697 17 C 7.237846 4.808644 4.825713 3.916773 4.665455 18 C 6.683508 4.390953 4.276059 3.673053 4.351100 19 C 10.353761 8.949641 8.925085 8.920535 9.277459 20 C 7.387533 5.362550 5.286355 4.937426 5.489198 21 C 8.365379 6.396203 6.523606 6.143407 6.775223 22 C 9.237243 7.470441 7.587997 7.340626 7.892503 23 C 9.237436 7.659370 7.622366 7.539141 7.942418 24 C 8.361365 6.822378 6.598004 6.600068 6.885395 25 C 7.393855 5.630903 5.346544 5.240364 5.574691 26 C 3.312229 2.515428 1.525467 2.537261 2.998424 27 C 3.733255 3.583270 2.536151 3.621077 3.663087 28 C 4.392397 4.718429 3.805988 4.763872 4.652939 29 C 4.696465 5.075808 4.348174 5.118547 5.093221 30 C 4.363307 4.385912 3.844229 4.417129 4.635793 31 C 3.673411 3.103702 2.557324 3.122599 3.616077 32 H 3.130963 4.462805 5.222110 6.635887 7.636987 33 H 1.080384 2.861606 3.594192 4.875564 5.920569 34 H 4.389703 2.661073 1.930695 2.485966 3.081559 35 H 4.913535 2.739262 2.163947 1.091797 2.153540 36 H 8.161062 5.769763 5.885211 4.952577 5.662034 37 H 8.606982 6.548210 6.812031 6.305738 7.047745 38 H 10.069864 8.328717 8.547217 8.269708 8.869814 39 H 8.610266 7.278864 6.939971 7.076452 7.228420 40 H 6.852114 5.148922 4.634692 4.618818 4.803967 41 H 4.024884 3.829150 2.732846 3.865112 3.816755 42 H 5.526596 6.122713 5.430973 6.168525 6.056240 43 H 5.006316 5.062280 4.689683 5.088592 5.346703 44 H 2.723274 1.089737 2.184723 2.814957 4.226703 45 H 3.298489 1.089316 2.176824 2.736655 4.182305 46 H 6.074388 4.221433 2.782922 2.168994 1.091234 47 H 6.848076 4.711420 3.512070 2.171571 1.091891 48 H 5.883470 4.244817 2.834000 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027356 2.501027 3.716680 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320252 5.196656 4.265993 1.434115 2.792442 24 C 5.542013 4.933572 3.763131 2.452425 2.418817 25 C 4.160554 3.753886 2.487070 3.717790 1.398217 26 C 3.869709 6.254549 5.763085 10.292236 6.769296 27 C 4.877804 7.244401 6.563978 10.535791 7.381049 28 C 6.127380 8.531599 7.912613 11.871854 8.758439 29 C 6.575979 8.989109 8.555118 12.914870 9.551437 30 C 5.869777 8.217964 7.963217 12.726332 9.094279 31 C 4.530915 6.860418 6.611954 11.482048 7.765374 32 H 6.779007 7.973432 7.071310 8.866913 7.150476 33 H 5.740637 7.649377 7.230132 11.270871 8.083598 34 H 2.445986 4.195749 3.181163 7.097616 3.785461 35 H 2.120252 4.266507 4.331817 9.798675 5.703145 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820585 2.742196 2.723909 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184054 5.870715 4.631897 2.673261 3.401412 40 H 3.783514 4.021954 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781194 6.924266 42 H 7.639223 10.054428 9.630718 13.933067 10.621334 43 H 6.510207 8.773486 8.659131 13.614187 9.865133 44 H 3.389485 5.162161 5.012137 9.861802 6.124742 45 H 2.567882 3.954270 3.546391 8.108504 4.479398 46 H 2.769449 4.792782 4.198944 8.597090 5.102498 47 H 2.685315 4.465095 4.391714 9.445843 5.586993 48 H 3.436883 5.698986 5.407392 10.257727 6.537347 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029013 7.928267 6.721069 27 C 8.705561 9.613120 9.370698 8.156624 7.073591 28 C 10.085678 10.994660 10.729916 9.494987 8.434880 29 C 10.841093 11.849035 11.710622 10.531139 9.390521 30 C 10.317583 11.424335 11.447892 10.363325 9.135155 31 C 8.963803 10.093226 10.176065 9.142620 7.883906 32 H 7.917739 8.355823 8.079502 7.322059 6.826694 33 H 9.088037 10.045286 10.103809 9.211406 8.163296 34 H 5.109467 5.999508 5.842555 4.729566 3.542736 35 H 6.797253 8.065736 8.394293 7.543094 6.170719 36 H 2.929110 4.246170 5.260306 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267703 9.061019 8.686973 7.420020 6.437877 42 H 11.917877 12.915119 12.748395 11.548524 10.429307 43 H 11.041044 12.199885 12.307099 11.269284 10.008640 44 H 7.079162 8.231553 8.542479 7.773673 6.544825 45 H 5.410659 6.504521 6.799875 6.087502 4.905382 46 H 6.455649 7.444977 7.325085 6.171732 4.940329 47 H 6.781536 7.939881 8.095315 7.133429 5.819754 48 H 7.837398 8.942286 8.944835 7.837703 6.554656 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621143 6.441422 7.202623 7.212409 33 H 3.159427 3.675132 4.079829 4.074788 3.605334 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308969 8.319974 9.601902 10.029284 9.214241 37 H 8.332937 9.145098 10.510862 11.152276 10.504643 38 H 10.048682 10.634203 12.017456 12.841769 12.370597 39 H 8.152590 8.197121 9.483145 10.611964 10.585457 40 H 5.907108 6.143084 7.482430 8.487855 8.324934 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319663 3.649351 4.728925 5.434991 5.218823 47 H 4.008404 4.724706 5.634920 5.958560 5.406878 48 H 2.672291 3.194740 3.928176 4.238160 3.852581 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010009 4.969371 0.000000 35 H 2.826931 7.126641 4.785353 3.487393 0.000000 36 H 7.859434 8.783225 8.577387 5.236175 5.210872 37 H 9.129103 8.378793 9.263268 5.637374 6.806613 38 H 11.024134 9.108269 10.881019 7.021764 8.932114 39 H 9.440384 7.369167 9.486241 5.014737 8.081940 40 H 7.132116 6.466859 7.583381 2.759728 5.632371 41 H 3.363347 5.283851 4.234953 3.181686 4.520640 42 H 3.383818 7.982229 4.839170 6.933179 6.051495 43 H 2.132395 7.998786 4.107305 6.554534 4.561650 44 H 2.797584 5.158135 2.682907 3.643477 2.564171 45 H 4.097905 4.599053 3.786460 2.557934 3.027840 46 H 4.242997 7.410247 6.252567 2.657557 3.060027 47 H 4.430191 8.593114 6.840824 3.887167 2.515059 48 H 3.071191 7.888902 5.748345 3.758147 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818531 10.104441 7.357857 5.461418 42 H 11.090584 12.234557 13.913021 11.588417 9.506425 43 H 9.720793 11.144210 13.114235 11.544328 9.240892 44 H 6.057846 7.089689 9.035805 8.288304 6.108097 45 H 4.862764 5.513386 7.320669 6.657470 4.598194 46 H 5.800476 6.886176 8.469161 6.398801 4.061251 47 H 5.352182 6.962523 8.868294 7.552962 5.162343 48 H 6.692187 8.111073 9.929705 8.105362 5.719465 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490842 6.388964 6.052347 4.763448 4.409808 47 H 4.893706 6.871957 5.985337 4.911935 4.828099 48 H 3.557469 5.133452 4.547516 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712321021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000022 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000059 0.000003 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000462 0.000000082 2 9 0.000000323 0.000000900 0.000000492 3 9 -0.000000171 0.000000548 0.000000037 4 8 -0.000000114 -0.000000000 -0.000000062 5 7 0.000000632 -0.000000193 0.000000221 6 7 0.000000498 -0.000000401 0.000000250 7 7 0.000000706 -0.000000270 0.000000416 8 7 -0.000000208 -0.000000191 -0.000000126 9 7 -0.000000574 -0.000001759 -0.000001011 10 6 0.000000636 -0.000000737 0.000000544 11 6 0.000000631 0.000000070 0.000000751 12 6 0.000000371 0.000000103 0.000000433 13 6 0.000000143 0.000000419 0.000000152 14 6 -0.000000143 0.000000509 0.000000112 15 6 -0.000000352 0.000000691 -0.000000136 16 6 -0.000000155 0.000000362 -0.000000028 17 6 -0.000000118 0.000000242 0.000000003 18 6 -0.000000111 -0.000000197 -0.000000313 19 6 -0.000000186 -0.000001668 -0.000000569 20 6 -0.000000236 -0.000000481 -0.000000274 21 6 -0.000000258 -0.000000809 -0.000000438 22 6 -0.000000298 -0.000000931 -0.000000465 23 6 -0.000000444 -0.000001148 -0.000000699 24 6 -0.000000462 -0.000001012 -0.000000796 25 6 -0.000000326 -0.000000522 -0.000000480 26 6 0.000000053 0.000000556 0.000000223 27 6 -0.000000052 0.000000411 0.000000061 28 6 0.000000020 0.000000575 0.000000179 29 6 0.000000048 0.000000961 0.000000337 30 6 0.000000236 0.000001007 0.000000451 31 6 0.000000194 0.000000830 0.000000462 32 1 0.000000737 -0.000000826 0.000000345 33 1 0.000000730 0.000000203 0.000000650 34 1 -0.000000102 -0.000000093 -0.000000119 35 1 -0.000000030 0.000000702 0.000000196 36 1 -0.000000088 0.000000035 -0.000000083 37 1 -0.000000050 -0.000000587 -0.000000212 38 1 -0.000000171 -0.000001186 -0.000000455 39 1 -0.000000511 -0.000001132 -0.000000760 40 1 -0.000000440 -0.000000542 -0.000000505 41 1 -0.000000139 0.000000198 -0.000000059 42 1 0.000000103 0.000001077 0.000000394 43 1 0.000000313 0.000001259 0.000000621 44 1 0.000000486 0.000000339 0.000000447 45 1 0.000000349 0.000000059 0.000000324 46 1 -0.000000544 0.000000466 -0.000000277 47 1 -0.000000537 0.000000837 -0.000000224 48 1 -0.000000376 0.000000865 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000035 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.46D-11 DEPred=-3.52D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.40706665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Quartic linear search produced a step of -0.38963. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 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1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 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2.09322 A58 2.09476 0.00000 0.00000 -0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 -0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 -0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 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0.00000 -3.12635 D102 0.01458 0.00000 -0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.220377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926590 6.672196 2 9 0 -1.993573 10.817250 2.821834 3 9 0 2.363531 9.382172 -0.058467 4 8 0 1.085028 8.419790 4.465497 5 7 0 1.126398 11.195084 5.090714 6 7 0 2.138380 10.916530 5.943549 7 7 0 2.709321 12.614128 4.570781 8 7 0 -0.491441 7.381730 6.489788 9 7 0 3.767690 4.254640 11.992275 10 6 0 3.059567 11.790692 5.592811 11 6 0 1.488263 12.206431 4.283103 12 6 0 -0.102285 10.427908 5.114148 13 6 0 -0.055354 9.191509 4.177613 14 6 0 -1.350362 8.337802 4.372578 15 6 0 -1.366103 7.115847 3.443474 16 6 0 -1.476986 7.878976 5.802321 17 6 0 -2.193311 7.229889 8.033599 18 6 0 -0.873916 7.013865 7.765439 19 6 0 2.984736 4.723070 11.280294 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114415 6.372605 10.060451 22 6 0 0.817939 5.811142 10.914693 23 6 0 2.013824 5.303025 10.398438 24 6 0 2.264763 5.363736 9.025172 25 6 0 1.323246 5.924370 8.178956 26 6 0 0.067495 9.650292 2.727967 27 6 0 1.176732 9.297960 1.963410 28 6 0 1.279849 9.738283 0.655708 29 6 0 0.315428 10.527903 0.056547 30 6 0 -0.796427 10.886765 0.807893 31 6 0 -0.896779 10.445720 2.113911 32 1 0 4.015572 11.841450 6.094850 33 1 0 0.838748 12.610025 3.519905 34 1 0 0.919196 7.979470 5.321641 35 1 0 -2.207799 8.972052 4.139020 36 1 0 -2.743528 7.004412 8.934286 37 1 0 -1.027647 6.783498 10.475233 38 1 0 0.628479 5.771605 11.980924 39 1 0 3.192441 4.969932 8.626572 40 1 0 1.512521 5.966319 7.113630 41 1 0 1.953112 8.681984 2.395790 42 1 0 0.435089 10.851224 -0.970228 43 1 0 -1.586104 11.502920 0.395112 44 1 0 -0.929096 11.081866 4.838016 45 1 0 -0.242568 10.104486 6.144841 46 1 0 -0.482467 6.499392 3.616572 47 1 0 -2.255739 6.510066 3.627331 48 1 0 -1.374954 7.425217 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479511 3.876183 5.597430 2.845148 0.000000 6 N 5.970055 5.179575 6.199124 3.086730 1.352415 7 N 7.663381 5.329616 5.656417 4.499098 2.188530 8 N 2.551466 5.245291 7.418375 2.767775 4.372239 9 N 9.342498 12.663214 13.171319 9.010968 10.137935 10 C 7.248513 5.844667 6.182426 4.066033 2.084225 11 C 6.630737 4.023471 5.252787 3.812416 1.343877 12 C 4.117064 2.997209 5.824927 2.421364 1.448713 13 C 4.044890 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994360 5.875191 2.438540 3.848911 15 C 3.698395 3.805330 5.595533 2.958520 5.056296 16 C 1.734963 4.217063 7.166450 2.939983 4.275578 17 C 1.718592 6.330209 9.533030 4.989461 5.950110 18 C 2.540229 6.337081 8.792238 4.087017 5.351448 19 C 8.188028 11.552841 12.274390 7.982236 9.146108 20 C 3.985085 7.619670 9.494322 4.760997 6.050216 21 C 4.700175 8.699637 10.843903 6.077265 7.035212 22 C 6.072747 9.922705 11.642652 6.961933 7.937298 23 C 6.758697 10.191705 11.229809 6.765847 7.979713 24 C 6.291634 9.292774 9.933281 5.614434 7.126040 25 C 4.977399 7.977489 8.994095 4.480363 6.111990 26 C 5.272503 2.370360 3.620481 2.359771 3.015001 27 C 6.427276 3.618835 2.345969 2.653305 3.658093 28 C 7.589747 4.070819 1.345819 4.036195 4.670663 29 C 7.834294 3.614143 2.349607 4.947248 5.142533 30 C 6.921647 2.343918 3.605512 4.796239 4.704771 31 C 5.608282 1.357258 4.059555 3.682649 3.676431 32 H 8.034966 6.918920 6.829393 4.790683 3.126245 33 H 6.814268 3.423944 5.054577 4.302658 2.133598 34 H 4.124320 4.773495 5.744497 0.976916 3.230547 35 H 2.846438 2.277197 6.219659 3.354741 4.118793 36 H 2.454006 7.243082 10.611570 6.052373 6.878306 37 H 4.423931 8.705095 11.367148 6.577065 7.286635 38 H 6.769689 10.780659 12.688323 7.981414 8.782769 39 H 7.115333 9.735546 9.776751 5.801487 7.451398 40 H 4.919008 7.365035 7.989446 3.635227 5.619720 41 H 6.570229 4.507461 2.584973 2.259646 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109924 43 H 7.357142 2.554438 4.505876 5.762696 5.431492 44 H 4.185140 2.295239 6.140514 3.358886 2.074062 45 H 3.535601 3.823144 6.767166 2.724135 2.043197 46 H 4.195029 4.643161 5.469556 2.620237 5.177940 47 H 3.434893 4.389691 6.570522 3.938311 5.960682 48 H 4.593035 3.474049 4.882163 3.364395 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144535 11.228524 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911945 0.000000 11 C 2.200812 1.319075 5.662723 11.307435 2.087384 12 C 2.438696 3.602768 3.364971 10.019709 3.476148 13 C 3.302529 4.417277 2.968438 10.002863 4.296658 14 C 4.614012 5.899769 2.476771 10.046215 5.732267 15 C 5.742558 6.936209 3.180527 10.374215 6.786780 16 C 4.724147 6.439218 1.300447 8.885830 5.993808 17 C 6.059966 8.063308 2.302774 7.749629 7.372319 18 C 5.255855 7.376203 1.381629 6.857402 6.558252 19 C 8.219253 10.361574 6.488546 1.157307 9.072174 20 C 5.629151 7.863275 2.467351 5.383864 6.848493 21 C 6.532322 8.778757 3.729628 4.825811 7.706467 22 C 7.247125 9.492269 4.874526 3.504984 8.312781 23 C 7.167496 9.375369 5.086740 2.591423 8.141097 24 C 6.351842 8.520998 4.254073 3.506078 7.329295 25 C 5.530204 7.726125 2.875810 4.827494 6.642039 26 C 4.028882 4.377161 4.428327 11.341601 4.662740 27 C 4.402958 4.488228 5.190649 11.520689 4.788668 28 C 5.485125 5.063761 6.536612 12.836567 5.635137 29 C 6.175029 5.519182 7.206666 13.918820 6.306755 30 C 5.915145 5.425254 6.682979 13.780662 6.211378 31 C 4.909173 4.872593 5.357296 12.556624 5.437313 32 H 2.098146 2.150840 6.352814 9.612531 1.081002 33 H 3.229708 2.145554 6.158301 12.254477 3.146472 34 H 3.240293 5.024778 1.926592 8.153872 4.379513 35 H 5.091816 6.134265 3.316793 10.937735 6.148445 36 H 6.934133 8.957826 3.345121 7.701201 8.231029 37 H 6.902308 9.100755 4.065609 5.629547 8.100330 38 H 8.074649 10.298556 5.830892 3.486540 9.107556 39 H 6.608456 8.666982 4.894242 3.488627 7.466198 40 H 5.124976 7.217463 2.531489 5.640639 6.215268 41 H 4.196917 4.556775 4.942400 10.723180 4.594481 42 H 7.120799 6.243616 8.279353 14.921382 7.130496 43 H 6.708262 6.092755 7.438250 14.686553 6.977187 44 H 3.264805 3.956934 4.075646 10.947796 4.120872 45 H 2.523658 4.182059 2.755781 9.192135 3.748615 46 H 5.638685 6.963334 3.005656 9.656871 6.667037 47 H 6.640036 7.924740 3.473644 10.551821 7.746005 48 H 6.091833 6.952064 4.187240 11.338768 6.995371 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237830 4.808629 4.825706 3.916773 4.665461 18 C 6.683509 4.390951 4.276058 3.673052 4.351095 19 C 10.353782 8.949650 8.925087 8.920532 9.277442 20 C 7.387542 5.362554 5.286355 4.937424 5.489188 21 C 8.365397 6.396214 6.523611 6.143408 6.775214 22 C 9.237263 7.470452 7.588001 7.340627 7.892491 23 C 9.237454 7.659378 7.622367 7.539138 7.942403 24 C 8.361378 6.822379 6.598000 6.600062 6.885378 25 C 7.393862 5.630901 5.346540 5.240358 5.574676 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583270 2.536151 3.621077 3.663088 28 C 4.392401 4.718429 3.805988 4.763872 4.652942 29 C 4.696464 5.075807 4.348174 5.118548 5.093226 30 C 4.363303 4.385911 3.844229 4.417130 4.635800 31 C 3.673408 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222109 6.635888 7.636986 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389715 2.661076 1.930696 2.485963 3.081550 35 H 4.913536 2.739266 2.163948 1.091797 2.153539 36 H 8.161039 5.769744 5.885203 4.952577 5.662044 37 H 8.607002 6.548225 6.812040 6.305744 7.047741 38 H 10.069889 8.328732 8.547224 8.269710 8.869803 39 H 8.610276 7.278863 6.939965 7.076444 7.228401 40 H 6.852114 5.148913 4.634682 4.618809 4.803950 41 H 4.024893 3.829149 2.732845 3.865112 3.816754 42 H 5.526595 6.122712 5.430972 6.168526 6.056245 43 H 5.006309 5.062279 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736658 4.182306 46 H 6.074400 4.221435 2.782927 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244815 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292236 6.769296 27 C 4.877804 7.244398 6.563976 10.535788 7.381048 28 C 6.127380 8.531597 7.912612 11.871850 8.758438 29 C 6.575978 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860413 6.611952 11.482049 7.765374 32 H 6.779010 7.973423 7.071318 8.866949 7.150494 33 H 5.740634 7.649358 7.230130 11.270890 8.083605 34 H 2.445985 4.195746 3.181162 7.097615 3.785461 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184050 5.870719 4.631897 2.673262 3.401413 40 H 3.783509 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147467 6.293476 9.781189 6.924264 42 H 7.639222 10.054425 9.630717 13.933064 10.621333 43 H 6.510206 8.773481 8.659130 13.614188 9.865133 44 H 3.389479 5.162142 5.012133 9.861811 6.124744 45 H 2.567880 3.954253 3.546389 8.108514 4.479403 46 H 2.769443 4.792780 4.198930 8.597061 5.102477 47 H 2.685321 4.465114 4.391718 9.445834 5.586992 48 H 3.436883 5.698994 5.407387 10.257704 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033782 9.073297 9.029012 7.928262 6.721064 27 C 8.705564 9.613121 9.370696 8.156617 7.073584 28 C 10.085681 10.994661 10.729913 9.494979 8.434873 29 C 10.841097 11.849038 11.710620 10.531133 9.390514 30 C 10.317588 11.424339 11.447892 10.363320 9.135150 31 C 8.963808 10.093231 10.176065 9.142616 7.883901 32 H 7.917768 8.355857 8.079534 7.322083 6.826709 33 H 9.088051 10.045304 10.103825 9.211416 8.163301 34 H 5.109471 5.999510 5.842554 4.729561 3.542731 35 H 6.797259 8.065741 8.394294 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061018 8.686969 7.420013 6.437870 42 H 11.917881 12.915121 12.748392 11.548517 10.429300 43 H 11.041050 12.199890 12.307100 11.269280 10.008635 44 H 7.079172 8.231565 8.542487 7.773674 6.544822 45 H 5.410671 6.504534 6.799884 6.087505 4.905382 46 H 6.455627 7.444952 7.325058 6.171705 4.940304 47 H 6.781534 7.939876 8.095308 7.133421 5.819749 48 H 7.837388 8.942272 8.944814 7.837679 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632441 5.621135 6.441410 7.202610 7.212397 33 H 3.159433 3.675145 4.079841 4.074794 3.605334 34 H 3.200654 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036650 4.988412 5.045190 4.093227 36 H 7.308963 8.319971 9.601899 10.029280 9.214235 37 H 8.332946 9.145105 10.510869 11.152285 10.504653 38 H 10.048688 10.634207 12.017459 12.841774 12.370604 39 H 8.152582 8.197111 9.483135 10.611954 10.585448 40 H 5.907097 6.143073 7.482419 8.487844 8.324923 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037024 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319676 3.649365 4.728941 5.435009 5.218840 47 H 4.008403 4.724705 5.634919 5.958558 5.406877 48 H 2.672288 3.194731 3.928171 4.238162 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475116 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010019 4.969383 0.000000 35 H 2.826930 7.126644 4.785352 3.487393 0.000000 36 H 7.859427 8.783209 8.577361 5.236171 5.210872 37 H 9.129113 8.378825 9.263285 5.637380 6.806623 38 H 11.024142 9.108309 10.881040 7.021768 8.932121 39 H 9.440377 7.369187 9.486250 5.014731 8.081935 40 H 7.132106 6.466865 7.583380 2.759716 5.632363 41 H 3.363347 5.283845 4.234968 3.181684 4.520638 42 H 3.383818 7.982214 4.839176 6.933178 6.051493 43 H 2.132395 7.998774 4.107301 6.554534 4.561649 44 H 2.797583 5.158134 2.682902 3.643479 2.564174 45 H 4.097905 4.599054 3.786457 2.557938 3.027847 46 H 4.243011 7.410250 6.252583 2.657546 3.060027 47 H 4.430190 8.593117 6.840825 3.887165 2.515054 48 H 3.071197 7.888891 5.748348 3.758130 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223418 8.818536 10.104442 7.357846 5.461407 42 H 11.090581 12.234565 13.913026 11.588406 9.506415 43 H 9.720787 11.144221 13.114243 11.544320 9.240882 44 H 6.057823 7.089703 9.035820 8.288302 6.108087 45 H 4.862742 5.513403 7.320686 6.657471 4.598186 46 H 5.800476 6.886158 8.469136 6.398773 4.061226 47 H 5.352204 6.962524 8.868289 7.552952 5.162337 48 H 6.692198 8.111069 9.929692 8.105334 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571642 7.186171 6.067956 1.770419 0.000000 46 H 3.490854 6.388982 6.052364 4.763451 4.409807 47 H 4.893705 6.871955 5.985335 4.911933 4.828103 48 H 3.557455 5.133454 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714515144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000030 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1361 715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2266 229. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000387 0.000000053 2 9 0.000000315 0.000000935 0.000000579 3 9 -0.000000116 0.000000508 0.000000007 4 8 -0.000000070 -0.000000003 -0.000000012 5 7 0.000000466 -0.000000090 0.000000649 6 7 0.000000425 -0.000000443 0.000000111 7 7 0.000000949 -0.000000319 0.000000681 8 7 -0.000000144 0.000000170 -0.000000148 9 7 -0.000000517 -0.000001773 -0.000000936 10 6 0.000000739 -0.000000453 0.000000390 11 6 0.000000588 -0.000000256 0.000000460 12 6 0.000000415 0.000000305 0.000000336 13 6 0.000000003 0.000000191 0.000000091 14 6 -0.000000031 0.000000576 0.000000022 15 6 -0.000000451 0.000000669 -0.000000145 16 6 -0.000000102 0.000000316 -0.000000008 17 6 -0.000000056 -0.000000001 -0.000000110 18 6 -0.000000226 -0.000000206 -0.000000035 19 6 -0.000000309 -0.000001619 -0.000000703 20 6 -0.000000233 -0.000000496 -0.000000391 21 6 -0.000000152 -0.000000656 -0.000000355 22 6 -0.000000347 -0.000000963 -0.000000445 23 6 -0.000000371 -0.000001164 -0.000000689 24 6 -0.000000413 -0.000000999 -0.000000741 25 6 -0.000000439 -0.000000675 -0.000000500 26 6 0.000000085 0.000000533 0.000000159 27 6 -0.000000085 0.000000430 0.000000128 28 6 -0.000000068 0.000000654 0.000000153 29 6 0.000000146 0.000000907 0.000000323 30 6 0.000000159 0.000001050 0.000000512 31 6 0.000000245 0.000000760 0.000000360 32 1 0.000000708 -0.000000861 0.000000364 33 1 0.000000710 0.000000254 0.000000635 34 1 -0.000000109 -0.000000081 -0.000000115 35 1 0.000000040 0.000000754 0.000000247 36 1 -0.000000131 0.000000009 -0.000000095 37 1 -0.000000046 -0.000000571 -0.000000211 38 1 -0.000000165 -0.000001142 -0.000000469 39 1 -0.000000534 -0.000001148 -0.000000775 40 1 -0.000000418 -0.000000560 -0.000000493 41 1 -0.000000167 0.000000202 -0.000000088 42 1 0.000000102 0.000001080 0.000000375 43 1 0.000000308 0.000001261 0.000000613 44 1 0.000000447 0.000000348 0.000000522 45 1 0.000000353 -0.000000018 0.000000269 46 1 -0.000000506 0.000000488 -0.000000311 47 1 -0.000000502 0.000000838 -0.000000180 48 1 -0.000000406 0.000000872 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -4.23D-11 DEPred=-1.22D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.00777943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12453 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92457 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 -0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.096480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977380 7.926543 6.672177 2 9 0 -1.993574 10.817258 2.821840 3 9 0 2.363526 9.382183 -0.058471 4 8 0 1.085023 8.419784 4.465490 5 7 0 1.126401 11.195069 5.090727 6 7 0 2.138374 10.916508 5.943570 7 7 0 2.709343 12.614096 4.570803 8 7 0 -0.491441 7.381732 6.489783 9 7 0 3.767704 4.254691 11.992288 10 6 0 3.059572 11.790660 5.592839 11 6 0 1.488284 12.206409 4.283114 12 6 0 -0.102287 10.427902 5.114150 13 6 0 -0.055358 9.191505 4.177610 14 6 0 -1.350367 8.337801 4.372573 15 6 0 -1.366115 7.115853 3.443459 16 6 0 -1.476990 7.878963 5.802312 17 6 0 -2.193319 7.229849 8.033581 18 6 0 -0.873918 7.013852 7.765430 19 6 0 2.984747 4.723110 11.280303 20 6 0 0.121514 6.431388 8.682716 21 6 0 -0.114403 6.372637 10.060450 22 6 0 0.817955 5.811188 10.914696 23 6 0 2.013832 5.303051 10.398443 24 6 0 2.264761 5.363732 9.025172 25 6 0 1.323241 5.924354 8.178953 26 6 0 0.067491 9.650295 2.727965 27 6 0 1.176726 9.297964 1.963406 28 6 0 1.279844 9.738293 0.655706 29 6 0 0.315425 10.527919 0.056549 30 6 0 -0.796429 10.886780 0.807898 31 6 0 -0.896781 10.445728 2.113914 32 1 0 4.015573 11.841411 6.094887 33 1 0 0.838779 12.610007 3.519910 34 1 0 0.919193 7.979466 5.321636 35 1 0 -2.207802 8.972055 4.139023 36 1 0 -2.743538 7.004355 8.934263 37 1 0 -1.027629 6.783547 10.475229 38 1 0 0.628503 5.771676 11.980930 39 1 0 3.192433 4.969913 8.626573 40 1 0 1.512508 5.966279 7.113624 41 1 0 1.953106 8.681983 2.395783 42 1 0 0.435087 10.851245 -0.970224 43 1 0 -1.586104 11.502938 0.395121 44 1 0 -0.929094 11.081865 4.838018 45 1 0 -0.242576 10.104475 6.144841 46 1 0 -0.482477 6.499399 3.616544 47 1 0 -2.255749 6.510069 3.627320 48 1 0 -1.374977 7.425231 2.397039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914183 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649288 4.234056 4.798646 0.000000 5 N 5.479531 3.876188 5.597434 2.845143 0.000000 6 N 5.970067 5.179579 6.199141 3.086729 1.352415 7 N 7.663403 5.329627 5.656415 4.499084 2.188530 8 N 2.551467 5.245288 7.418374 2.767771 4.372220 9 N 9.342497 12.663204 13.171321 9.010964 10.137893 10 C 7.248528 5.844675 6.182439 4.066025 2.084225 11 C 6.630764 4.023481 5.252777 3.812402 1.343877 12 C 4.117087 2.997207 5.824927 2.421364 1.448713 13 C 4.044899 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875192 2.438541 3.848909 15 C 3.698380 3.805326 5.595533 2.958524 5.056296 16 C 1.734964 4.217066 7.166450 2.939982 4.275576 17 C 1.718592 6.330217 9.533031 4.989464 5.950118 18 C 2.540229 6.337082 8.792239 4.087016 5.351438 19 C 8.188027 11.552832 12.274391 7.982232 9.146068 20 C 3.985085 7.619666 9.494322 4.760994 6.050193 21 C 4.700177 8.699621 10.843895 6.077254 7.035168 22 C 6.072748 9.922688 11.642646 6.961922 7.937250 23 C 6.758696 10.191697 11.229811 6.765844 7.979677 24 C 6.291633 9.292777 9.933292 5.614441 7.126024 25 C 4.977397 7.977495 8.994105 4.480371 6.111982 26 C 5.272510 2.370360 3.620481 2.359771 3.015006 27 C 6.427279 3.618835 2.345969 2.653306 3.658097 28 C 7.589751 4.070819 1.345819 4.036195 4.670668 29 C 7.834300 3.614143 2.349607 4.947249 5.142539 30 C 6.921655 2.343918 3.605512 4.796239 4.704778 31 C 5.608292 1.357258 4.059555 3.682649 3.676437 32 H 8.034976 6.918928 6.829412 4.790677 3.126245 33 H 6.814301 3.423956 5.054553 4.302642 2.133598 34 H 4.124324 4.773495 5.744499 0.976917 3.230534 35 H 2.846439 2.277199 6.219662 3.354741 4.118791 36 H 2.454007 7.243092 10.611571 6.052376 6.878320 37 H 4.423933 8.705070 11.367132 6.577047 7.286580 38 H 6.769690 10.780636 12.688311 7.981399 8.782709 39 H 7.115330 9.735555 9.776769 5.801500 7.451393 40 H 4.919005 7.365053 7.989466 3.635250 5.619735 41 H 6.570231 4.507461 2.584973 2.259647 3.776475 42 H 8.865952 4.503254 2.590041 5.990109 6.109930 43 H 7.357152 2.554438 4.505876 5.762696 5.431499 44 H 4.185173 2.295236 6.140510 3.358887 2.074062 45 H 3.535622 3.823138 6.767167 2.724137 2.043196 46 H 4.195018 4.643154 5.469544 2.620238 5.177936 47 H 3.434866 4.389693 6.570524 3.938312 5.960681 48 H 4.593018 3.474041 4.882170 3.364405 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439472 6.426907 0.000000 9 N 9.144480 11.228457 7.628647 0.000000 10 C 1.317482 1.358405 5.731740 9.911874 0.000000 11 C 2.200812 1.319075 5.662703 11.307384 2.087384 12 C 2.438695 3.602768 3.364960 10.019688 3.476148 13 C 3.302531 4.417273 2.968433 10.002857 4.296658 14 C 4.614008 5.899766 2.476773 10.046218 5.732263 15 C 5.742558 6.936205 3.180541 10.374239 6.786778 16 C 4.724138 6.439214 1.300447 8.885829 5.993800 17 C 6.059964 8.063315 2.302774 7.749627 7.372318 18 C 5.255834 7.376187 1.381629 6.857402 6.558230 19 C 8.219200 10.361511 6.488546 1.157307 9.072106 20 C 5.629116 7.863242 2.467351 5.383863 6.848454 21 C 6.532263 8.778700 3.729623 4.825811 7.706402 22 C 7.247061 9.492202 4.874523 3.504983 8.312707 23 C 7.167447 9.375313 5.086740 2.591422 8.141036 24 C 6.351816 8.520965 4.254077 3.506078 7.329259 25 C 5.530188 7.726104 2.875816 4.827494 6.642016 26 C 4.028892 4.377163 4.428325 11.341596 4.662747 27 C 4.402971 4.488225 5.190647 11.520688 4.788677 28 C 5.485140 5.063763 6.536611 12.836566 5.635150 29 C 6.175043 5.519190 7.206665 13.918818 6.306771 30 C 5.915157 5.425266 6.682978 13.780657 6.211393 31 C 4.909182 4.872602 5.357294 12.556617 5.437324 32 H 2.098146 2.150840 6.352783 9.612445 1.081002 33 H 3.229708 2.145554 6.158287 12.254432 3.146472 34 H 3.240280 5.024757 1.926589 8.153868 4.379494 35 H 5.091811 6.134266 3.316791 10.937732 6.148442 36 H 6.934136 8.957840 3.345121 7.701197 8.231033 37 H 6.902237 9.100688 4.065600 5.629547 8.100255 38 H 8.074572 10.298475 5.830887 3.486539 9.107467 39 H 6.608444 8.666960 4.894248 3.488627 7.466176 40 H 5.124987 7.217466 2.531500 5.640640 6.215271 41 H 4.196930 4.556767 4.942399 10.723181 4.594487 42 H 7.120814 6.243626 8.279353 14.921380 7.130513 43 H 6.708273 6.092771 7.438248 14.686546 6.977203 44 H 3.264804 3.956938 4.075641 10.947776 4.120873 45 H 2.523654 4.182059 2.755766 9.192114 3.748614 46 H 5.638684 6.963322 3.005678 9.656907 6.667031 47 H 6.640032 7.924736 3.473655 10.551844 7.746001 48 H 6.091841 6.952067 4.187253 11.338797 6.995379 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544830 1.563288 0.000000 15 C 5.896302 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976653 2.526551 1.506891 2.481697 17 C 7.237841 4.808642 4.825711 3.916773 4.665457 18 C 6.683499 4.390949 4.276058 3.673054 4.351103 19 C 10.353734 8.949630 8.925080 8.920535 9.277465 20 C 7.387518 5.362543 5.286352 4.937426 5.489203 21 C 8.365351 6.396186 6.523597 6.143405 6.775229 22 C 9.237211 7.470423 7.587987 7.340624 7.892509 23 C 9.237412 7.659360 7.622361 7.539141 7.942424 24 C 8.361355 6.822377 6.598005 6.600070 6.885399 25 C 7.393850 5.630905 5.346547 5.240366 5.574694 26 C 3.312229 2.515428 1.525467 2.537261 2.998425 27 C 3.733252 3.583270 2.536151 3.621077 3.663087 28 C 4.392395 4.718429 3.805988 4.763873 4.652941 29 C 4.696464 5.075807 4.348174 5.118549 5.093224 30 C 4.363308 4.385910 3.844229 4.417131 4.635796 31 C 3.673413 3.103700 2.557324 3.122601 3.616079 32 H 3.130963 4.462804 5.222110 6.635884 7.636985 33 H 1.080384 2.861606 3.594191 4.875566 5.920569 34 H 4.389696 2.661073 1.930695 2.485966 3.081560 35 H 4.913538 2.739262 2.163946 1.091797 2.153540 36 H 8.161058 5.769761 5.885209 4.952577 5.662037 37 H 8.606947 6.548187 6.812018 6.305734 7.047751 38 H 10.069824 8.328694 8.547204 8.269705 8.869821 39 H 8.610263 7.278869 6.939976 7.076455 7.228423 40 H 6.852122 5.148935 4.634702 4.618823 4.803968 41 H 4.024880 3.829150 2.732846 3.865112 3.816755 42 H 5.526595 6.122712 5.430973 6.168527 6.056243 43 H 5.006318 5.062277 4.689683 5.088594 5.346707 44 H 2.723276 1.089737 2.184723 2.814960 4.226705 45 H 3.298489 1.089316 2.176824 2.736653 4.182304 46 H 6.074387 4.221434 2.782923 2.168994 1.091234 47 H 6.848075 4.711420 3.512070 2.171571 1.091891 48 H 5.883468 4.244816 2.833998 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027358 2.501027 3.716681 1.399021 22 C 5.973184 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196656 4.265993 1.434115 2.792442 24 C 5.542014 4.933571 3.763131 2.452425 2.418817 25 C 4.160554 3.753884 2.487070 3.717790 1.398217 26 C 3.869709 6.254549 5.763084 10.292231 6.769294 27 C 4.877804 7.244400 6.563977 10.535787 7.381047 28 C 6.127381 8.531600 7.912613 11.871850 8.758438 29 C 6.575980 8.989110 8.555118 12.914865 9.551435 30 C 5.869778 8.217965 7.963217 12.726326 9.094278 31 C 4.530916 6.860419 6.611953 11.482043 7.765372 32 H 6.778999 7.973417 7.071291 8.866868 7.150448 33 H 5.740638 7.649376 7.230126 11.270849 8.083586 34 H 2.445985 4.195748 3.181161 7.097611 3.785459 35 H 2.120252 4.266507 4.331817 9.798673 5.703144 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742201 2.723909 4.581780 2.158159 38 H 6.859233 5.066607 4.644428 2.672500 3.401540 39 H 6.184055 5.870713 4.631897 2.673262 3.401412 40 H 3.783516 4.021950 2.686502 4.590662 2.147846 41 H 4.900494 7.147469 6.293476 9.781189 6.924264 42 H 7.639224 10.054429 9.630718 13.933062 10.621333 43 H 6.510209 8.773487 8.659131 13.614182 9.865131 44 H 3.389488 5.162162 5.012136 9.861793 6.124738 45 H 2.567879 3.954265 3.546385 8.108494 4.479391 46 H 2.769447 4.792782 4.198946 8.597095 5.102502 47 H 2.685318 4.465100 4.391721 9.445855 5.587002 48 H 3.436883 5.698989 5.407395 10.257731 6.537350 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033770 9.073285 9.029008 7.928268 6.721072 27 C 8.705554 9.613112 9.370694 8.156626 7.073594 28 C 10.085671 10.994652 10.729912 9.494989 8.434883 29 C 10.841086 11.849027 11.710618 10.531142 9.390524 30 C 10.317575 11.424326 11.447888 10.363327 9.135158 31 C 8.963794 10.093218 10.176060 9.142621 7.883909 32 H 7.917693 8.355771 8.079462 7.322038 6.826679 33 H 9.088014 10.045259 10.103790 9.211398 8.163293 34 H 5.109460 5.999500 5.842550 4.729567 3.542739 35 H 6.797249 8.065732 8.394291 7.543095 6.170720 36 H 2.929115 4.246174 5.260307 5.270955 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061011 8.686969 7.420022 6.437881 42 H 11.917870 12.915111 12.748391 11.548526 10.429310 43 H 11.041036 12.199876 12.307095 11.269286 10.008643 44 H 7.079148 8.231539 8.542471 7.773675 6.544828 45 H 5.410641 6.504503 6.799866 6.087503 4.905386 46 H 6.455654 7.444984 7.325091 6.171735 4.940331 47 H 6.781550 7.939896 8.095327 7.133436 5.819759 48 H 7.837402 8.942291 8.944838 7.837706 6.554658 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621148 6.441428 7.202629 7.212415 33 H 3.159424 3.675125 4.079821 4.074783 3.605333 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761893 4.036652 4.988416 5.045194 4.093231 36 H 7.308968 8.319974 9.601902 10.029285 9.214242 37 H 8.332925 9.145087 10.510851 11.152265 10.504631 38 H 10.048670 10.634192 12.017445 12.841757 12.370584 39 H 8.152596 8.197127 9.483152 10.611970 10.585462 40 H 5.907118 6.143094 7.482440 8.487865 8.324943 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971733 4.037019 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319666 3.649354 4.728929 5.434996 5.218828 47 H 4.008404 4.724707 5.634921 5.958562 5.406880 48 H 2.672290 3.194738 3.928176 4.238162 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010000 4.969365 0.000000 35 H 2.826933 7.126640 4.785358 3.487393 0.000000 36 H 7.859435 8.783208 8.577386 5.236174 5.210872 37 H 9.129090 8.378739 9.263239 5.637363 6.806607 38 H 11.024121 9.108206 10.880985 7.021754 8.932108 39 H 9.440389 7.369157 9.486239 5.014742 8.081943 40 H 7.132126 6.466863 7.583390 2.759740 5.632375 41 H 3.363346 5.283855 4.234945 3.181686 4.520640 42 H 3.383818 7.982236 4.839164 6.933179 6.051497 43 H 2.132395 7.998792 4.107306 6.554534 4.561653 44 H 2.797581 5.158135 2.682909 3.643477 2.564174 45 H 4.097903 4.599051 3.786460 2.557936 3.027837 46 H 4.243001 7.410245 6.252567 2.657559 3.060027 47 H 4.430192 8.593111 6.840825 3.887170 2.515058 48 H 3.071193 7.888900 5.748343 3.758146 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.708751 2.456377 0.000000 39 H 6.282466 4.951335 4.297472 0.000000 40 H 4.744076 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818520 10.104430 7.357863 5.461428 42 H 11.090585 12.234546 13.913009 11.588423 9.506436 43 H 9.720795 11.144197 13.114222 11.544334 9.240902 44 H 6.057848 7.089668 9.035784 8.288310 6.108110 45 H 4.862760 5.513360 7.320646 6.657478 4.598209 46 H 5.800476 6.886182 8.469168 6.398803 4.061249 47 H 5.352187 6.962538 8.868311 7.552966 5.162343 48 H 6.692189 8.111077 9.929710 8.105364 5.719465 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970749 4.510909 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490845 6.388969 6.052352 4.763451 4.409809 47 H 4.893705 6.871959 5.985339 4.911937 4.828098 48 H 3.557465 5.133455 4.547521 4.419068 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717786548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000053 -0.000005 -0.000001 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1364 252. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 0.000000606 0.000000110 2 9 0.000000296 0.000000850 0.000000465 3 9 -0.000000223 0.000000576 0.000000057 4 8 -0.000000123 0.000000004 -0.000000112 5 7 0.000000537 -0.000000182 0.000000199 6 7 0.000000791 -0.000000438 0.000000380 7 7 0.000000551 -0.000000397 0.000000454 8 7 -0.000000259 -0.000000247 -0.000000106 9 7 -0.000000594 -0.000001810 -0.000001053 10 6 0.000000559 -0.000000711 0.000000534 11 6 0.000000849 0.000000325 0.000000674 12 6 0.000000269 -0.000000090 0.000000409 13 6 0.000000263 0.000000518 0.000000223 14 6 -0.000000082 0.000000430 0.000000201 15 6 -0.000000325 0.000000696 -0.000000114 16 6 -0.000000388 0.000000335 -0.000000086 17 6 -0.000000198 0.000000267 0.000000008 18 6 -0.000000079 -0.000000196 -0.000000410 19 6 -0.000000282 -0.000001546 -0.000000617 20 6 -0.000000224 -0.000000497 -0.000000231 21 6 -0.000000158 -0.000000710 -0.000000386 22 6 -0.000000213 -0.000001112 -0.000000589 23 6 -0.000000483 -0.000001166 -0.000000654 24 6 -0.000000505 -0.000000886 -0.000000690 25 6 -0.000000243 -0.000000691 -0.000000480 26 6 0.000000038 0.000000516 0.000000237 27 6 0.000000031 0.000000408 -0.000000008 28 6 0.000000084 0.000000512 0.000000231 29 6 0.000000048 0.000000972 0.000000253 30 6 0.000000261 0.000001009 0.000000376 31 6 0.000000095 0.000000874 0.000000575 32 1 0.000000693 -0.000000814 0.000000313 33 1 0.000000706 0.000000202 0.000000647 34 1 -0.000000125 -0.000000073 -0.000000101 35 1 -0.000000077 0.000000747 0.000000154 36 1 -0.000000054 0.000000047 -0.000000060 37 1 -0.000000118 -0.000000629 -0.000000212 38 1 -0.000000214 -0.000001265 -0.000000478 39 1 -0.000000488 -0.000001076 -0.000000753 40 1 -0.000000403 -0.000000440 -0.000000500 41 1 -0.000000138 0.000000223 -0.000000042 42 1 0.000000094 0.000001063 0.000000406 43 1 0.000000283 0.000001252 0.000000617 44 1 0.000000509 0.000000360 0.000000432 45 1 0.000000363 0.000000065 0.000000359 46 1 -0.000000559 0.000000472 -0.000000305 47 1 -0.000000541 0.000000816 -0.000000224 48 1 -0.000000376 0.000000833 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000088 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 4.87D-11 DEPred=-2.10D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.26647628D-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: 0.31780 0.68220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 -0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 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2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 -0.00000 0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12453 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 -0.00000 0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.669546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926572 6.672189 2 9 0 -1.993573 10.817253 2.821837 3 9 0 2.363526 9.382173 -0.058472 4 8 0 1.085027 8.419788 4.465494 5 7 0 1.126401 11.195079 5.090717 6 7 0 2.138381 10.916523 5.943554 7 7 0 2.709332 12.614118 4.570788 8 7 0 -0.491440 7.381734 6.489788 9 7 0 3.767693 4.254656 11.992281 10 6 0 3.059571 11.790681 5.592820 11 6 0 1.488274 12.206424 4.283106 12 6 0 -0.102284 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350363 8.337804 4.372578 15 6 0 -1.366108 7.115851 3.443470 16 6 0 -1.476987 7.878973 5.802319 17 6 0 -2.193314 7.229873 8.033593 18 6 0 -0.873916 7.013861 7.765437 19 6 0 2.984739 4.723082 11.280299 20 6 0 0.121513 6.431387 8.682719 21 6 0 -0.114414 6.372609 10.060451 22 6 0 0.817940 5.811151 10.914694 23 6 0 2.013826 5.303033 10.398441 24 6 0 2.264766 5.363741 9.025174 25 6 0 1.323248 5.924371 8.178957 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176729 9.297960 1.963407 28 6 0 1.279845 9.738284 0.655706 29 6 0 0.315424 10.527906 0.056546 30 6 0 -0.796429 10.886768 0.807894 31 6 0 -0.896780 10.445722 2.113912 32 1 0 4.015575 11.841437 6.094862 33 1 0 0.838762 12.610020 3.519906 34 1 0 0.919196 7.979471 5.321641 35 1 0 -2.207799 8.972056 4.139022 36 1 0 -2.743532 7.004388 8.934277 37 1 0 -1.027648 6.783502 10.475231 38 1 0 0.628480 5.771617 11.980925 39 1 0 3.192444 4.969937 8.626575 40 1 0 1.512523 5.966317 7.113630 41 1 0 1.953110 8.681983 2.395786 42 1 0 0.435084 10.851228 -0.970229 43 1 0 -1.586106 11.502924 0.395115 44 1 0 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6.330212 9.533031 4.989463 5.950116 18 C 2.540229 6.337081 8.792239 4.087017 5.351447 19 C 8.188028 11.552838 12.274394 7.982236 9.146096 20 C 3.985085 7.619669 9.494324 4.760997 6.050210 21 C 4.700175 8.699633 10.843904 6.077264 7.035204 22 C 6.072747 9.922701 11.642654 6.961932 7.937288 23 C 6.758696 10.191702 11.229812 6.765847 7.979703 24 C 6.291634 9.292773 9.933285 5.614435 7.126032 25 C 4.977399 7.977489 8.994098 4.480364 6.111983 26 C 5.272506 2.370360 3.620481 2.359772 3.015004 27 C 6.427277 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036196 4.670667 29 C 7.834296 3.614143 2.349607 4.947249 5.142537 30 C 6.921649 2.343918 3.605512 4.796239 4.704775 31 C 5.608286 1.357258 4.059555 3.682649 3.676434 32 H 8.034973 6.918924 6.829404 4.790681 3.126245 33 H 6.814283 3.423951 5.054571 4.302653 2.133599 34 H 4.124322 4.773494 5.744499 0.976916 3.230541 35 H 2.846439 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243086 10.611571 6.052375 6.878316 37 H 4.423931 8.705090 11.367147 6.577063 7.286627 38 H 6.769689 10.780654 12.688324 7.981413 8.782758 39 H 7.115333 9.735546 9.776756 5.801489 7.451390 40 H 4.919008 7.365037 7.989450 3.635230 5.619717 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865948 4.503254 2.590041 5.990109 6.109928 43 H 7.357144 2.554438 4.505876 5.762696 5.431496 44 H 4.185156 2.295237 6.140512 3.358886 2.074062 45 H 3.535612 3.823141 6.767167 2.724136 2.043197 46 H 4.195023 4.643157 5.469551 2.620238 5.177939 47 H 3.434880 4.389691 6.570522 3.938312 5.960682 48 H 4.593027 3.474045 4.882165 3.364400 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426924 0.000000 9 N 9.144519 11.228504 7.628648 0.000000 10 C 1.317482 1.358406 5.731758 9.911923 0.000000 11 C 2.200812 1.319075 5.662716 11.307421 2.087384 12 C 2.438696 3.602768 3.364967 10.019705 3.476148 13 C 3.302529 4.417276 2.968436 10.002863 4.296659 14 C 4.614010 5.899769 2.476771 10.046217 5.732266 15 C 5.742558 6.936209 3.180533 10.374224 6.786780 16 C 4.724144 6.439218 1.300447 8.885830 5.993806 17 C 6.059969 8.063315 2.302774 7.749628 7.372323 18 C 5.255850 7.376200 1.381629 6.857402 6.558247 19 C 8.219237 10.361555 6.488547 1.157307 9.072153 20 C 5.629141 7.863266 2.467351 5.383864 6.848482 21 C 6.532310 8.778745 3.729627 4.825811 7.706453 22 C 7.247111 9.492253 4.874526 3.504984 8.312763 23 C 7.167482 9.375352 5.086740 2.591423 8.141078 24 C 6.351829 8.520983 4.254074 3.506079 7.329279 25 C 5.530194 7.726113 2.875812 4.827494 6.642027 26 C 4.028886 4.377164 4.428326 11.341601 4.662744 27 C 4.402964 4.488230 5.190649 11.520691 4.788673 28 C 5.485132 5.063766 6.536612 12.836570 5.635145 29 C 6.175035 5.519189 7.206666 13.918822 6.306764 30 C 5.915150 5.425262 6.682979 13.780662 6.211386 31 C 4.909177 4.872599 5.357295 12.556623 5.437319 32 H 2.098146 2.150840 6.352803 9.612505 1.081002 33 H 3.229708 2.145554 6.158297 12.254464 3.146472 34 H 3.240287 5.024770 1.926591 8.153872 4.379505 35 H 5.091814 6.134265 3.316792 10.937735 6.148444 36 H 6.934140 8.957836 3.345121 7.701199 8.231036 37 H 6.902296 9.100744 4.065607 5.629547 8.100317 38 H 8.074633 10.298539 5.830891 3.486539 9.107537 39 H 6.608444 8.666966 4.894244 3.488627 7.466182 40 H 5.124969 7.217455 2.531492 5.640640 6.215258 41 H 4.196922 4.556774 4.942401 10.723183 4.594485 42 H 7.120806 6.243625 8.279353 14.921385 7.130506 43 H 6.708267 6.092764 7.438248 14.686552 6.977196 44 H 3.264805 3.956935 4.075645 10.947792 4.120873 45 H 2.523657 4.182059 2.755776 9.192131 3.748615 46 H 5.638685 6.963331 3.005665 9.656884 6.667035 47 H 6.640035 7.924740 3.473648 10.551829 7.746005 48 H 6.091836 6.952067 4.187245 11.338779 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976652 2.526551 1.506891 2.481697 17 C 7.237838 4.808637 4.825710 3.916773 4.665458 18 C 6.683508 4.390953 4.276059 3.673053 4.351098 19 C 10.353768 8.949645 8.925086 8.920534 9.277451 20 C 7.387536 5.362552 5.286355 4.937425 5.489193 21 C 8.365388 6.396210 6.523609 6.143408 6.775218 22 C 9.237252 7.470448 7.588000 7.340627 7.892496 23 C 9.237442 7.659374 7.622366 7.539140 7.942410 24 C 8.361367 6.822377 6.598001 6.600065 6.885387 25 C 7.393854 5.630901 5.346540 5.240360 5.574684 26 C 3.312232 2.515428 1.525467 2.537261 2.998426 27 C 3.733259 3.583270 2.536151 3.621076 3.663087 28 C 4.392401 4.718429 3.805988 4.763872 4.652940 29 C 4.696467 5.075807 4.348174 5.118547 5.093224 30 C 4.363308 4.385911 3.844229 4.417129 4.635797 31 C 3.673412 3.103701 2.557324 3.122599 3.616080 32 H 3.130963 4.462805 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594196 4.875567 5.920573 34 H 4.389708 2.661074 1.930695 2.485965 3.081555 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161051 5.769754 5.885207 4.952577 5.662039 37 H 8.606994 6.548221 6.812038 6.305742 7.047742 38 H 10.069877 8.328727 8.547221 8.269709 8.869808 39 H 8.610265 7.278861 6.939966 7.076448 7.228411 40 H 6.852108 5.148914 4.634684 4.618813 4.803959 41 H 4.024889 3.829150 2.732846 3.865112 3.816755 42 H 5.526598 6.122712 5.430972 6.168525 6.056243 43 H 5.006315 5.062278 4.689683 5.088592 5.346707 44 H 2.723272 1.089737 2.184722 2.814958 4.226704 45 H 3.298487 1.089316 2.176824 2.736656 4.182305 46 H 6.074396 4.221435 2.782926 2.168995 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254547 5.763084 10.292236 6.769296 27 C 4.877804 7.244399 6.563978 10.535790 7.381049 28 C 6.127380 8.531599 7.912613 11.871853 8.758439 29 C 6.575978 8.989108 8.555118 12.914869 9.551437 30 C 5.869776 8.217961 7.963216 12.726332 9.094279 31 C 4.530914 6.860415 6.611953 11.482048 7.765374 32 H 6.779007 7.973424 7.071311 8.866924 7.150480 33 H 5.740636 7.649368 7.230131 11.270878 8.083601 34 H 2.445986 4.195748 3.181162 7.097615 3.785461 35 H 2.120252 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781192 6.924266 42 H 7.639222 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773483 8.659131 13.614187 9.865132 44 H 3.389484 5.162154 5.012137 9.861807 6.124744 45 H 2.567881 3.954261 3.546391 8.108511 4.479401 46 H 2.769445 4.792779 4.198935 8.597074 5.102486 47 H 2.685319 4.465106 4.391717 9.445841 5.586994 48 H 3.436883 5.698990 5.407389 10.257714 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029013 7.928263 6.721065 27 C 8.705564 9.613121 9.370697 8.156620 7.073587 28 C 10.085681 10.994661 10.729915 9.494983 8.434876 29 C 10.841096 11.849037 11.710622 10.531136 9.390517 30 C 10.317586 11.424337 11.447892 10.363321 9.135151 31 C 8.963806 10.093229 10.176064 9.142616 7.883902 32 H 7.917751 8.355836 8.079512 7.322063 6.826694 33 H 9.088045 10.045295 10.103815 9.211407 8.163295 34 H 5.109469 5.999509 5.842554 4.729562 3.542732 35 H 6.797256 8.065739 8.394293 7.543092 6.170717 36 H 2.929108 4.246169 5.260308 5.270961 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061020 8.686972 7.420016 6.437874 42 H 11.917880 12.915121 12.748394 11.548520 10.429303 43 H 11.041047 12.199888 12.307099 11.269281 10.008636 44 H 7.079170 8.231562 8.542484 7.773674 6.544823 45 H 5.410668 6.504529 6.799881 6.087504 4.905382 46 H 6.455636 7.444963 7.325070 6.171717 4.940315 47 H 6.781536 7.939880 8.095314 7.133428 5.819754 48 H 7.837392 8.942278 8.944824 7.837690 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441420 7.202621 7.212407 33 H 3.159432 3.675139 4.079836 4.074793 3.605337 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308966 8.319973 9.601901 10.029282 9.214238 37 H 8.332943 9.145104 10.510868 11.152282 10.504649 38 H 10.048686 10.634206 12.017459 12.841772 12.370601 39 H 8.152585 8.197115 9.483139 10.611958 10.585451 40 H 5.907101 6.143077 7.482424 8.487849 8.324927 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984995 4.916944 4.971734 4.037021 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319672 3.649361 4.728936 5.435003 5.218834 47 H 4.008403 4.724706 5.634919 5.958558 5.406876 48 H 2.672288 3.194734 3.928172 4.238160 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010011 4.969376 0.000000 35 H 2.826930 7.126643 4.785355 3.487393 0.000000 36 H 7.859430 8.783214 8.577375 5.236173 5.210872 37 H 9.129109 8.378808 9.263279 5.637378 6.806619 38 H 11.024138 9.108286 10.881031 7.021767 8.932118 39 H 9.440379 7.369167 9.486240 5.014732 8.081937 40 H 7.132109 6.466853 7.583376 2.759719 5.632366 41 H 3.363346 5.283851 4.234961 3.181686 4.520639 42 H 3.383818 7.982226 4.839175 6.933179 6.051493 43 H 2.132396 7.998784 4.107306 6.554534 4.561649 44 H 2.797581 5.158135 2.682904 3.643478 2.564173 45 H 4.097904 4.599053 3.786458 2.557937 3.027843 46 H 4.243006 7.410249 6.252578 2.657553 3.060027 47 H 4.430189 8.593116 6.840826 3.887168 2.515056 48 H 3.071195 7.888896 5.748348 3.758138 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818536 10.104443 7.357851 5.461411 42 H 11.090582 12.234563 13.913024 11.588411 9.506419 43 H 9.720789 11.144216 13.114239 11.544323 9.240885 44 H 6.057837 7.089701 9.035816 8.288302 6.108090 45 H 4.862754 5.513398 7.320680 6.657470 4.598188 46 H 5.800474 6.886165 8.469146 6.398787 4.061238 47 H 5.352194 6.962524 8.868293 7.552960 5.162343 48 H 6.692193 8.111071 9.929698 8.105347 5.719452 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510910 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490851 6.388976 6.052358 4.763451 4.409808 47 H 4.893706 6.871955 5.985334 4.911934 4.828101 48 H 3.557459 5.133453 4.547523 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713393837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000039 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2100 285. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000473 0.000000093 2 9 0.000000299 0.000000927 0.000000504 3 9 -0.000000134 0.000000529 0.000000026 4 8 -0.000000083 0.000000031 -0.000000100 5 7 0.000000610 -0.000000171 0.000000406 6 7 0.000000390 -0.000000397 0.000000306 7 7 0.000000868 -0.000000315 0.000000523 8 7 -0.000000162 -0.000000060 -0.000000131 9 7 -0.000000452 -0.000001819 -0.000000897 10 6 0.000000643 -0.000000599 0.000000379 11 6 0.000000580 -0.000000044 0.000000636 12 6 0.000000430 0.000000172 0.000000368 13 6 0.000000045 0.000000317 0.000000139 14 6 -0.000000117 0.000000524 0.000000059 15 6 -0.000000396 0.000000698 -0.000000134 16 6 -0.000000108 0.000000301 -0.000000004 17 6 -0.000000104 0.000000071 -0.000000079 18 6 -0.000000161 -0.000000112 -0.000000209 19 6 -0.000000521 -0.000001485 -0.000000874 20 6 -0.000000248 -0.000000511 -0.000000346 21 6 -0.000000166 -0.000000686 -0.000000350 22 6 -0.000000167 -0.000001044 -0.000000489 23 6 -0.000000360 -0.000001183 -0.000000637 24 6 -0.000000445 -0.000001020 -0.000000604 25 6 -0.000000372 -0.000000676 -0.000000489 26 6 0.000000087 0.000000504 0.000000220 27 6 -0.000000060 0.000000425 0.000000092 28 6 -0.000000040 0.000000629 0.000000159 29 6 0.000000086 0.000000927 0.000000352 30 6 0.000000212 0.000001016 0.000000475 31 6 0.000000211 0.000000828 0.000000393 32 1 0.000000713 -0.000000852 0.000000351 33 1 0.000000709 0.000000241 0.000000646 34 1 -0.000000124 -0.000000103 -0.000000131 35 1 0.000000015 0.000000732 0.000000222 36 1 -0.000000107 0.000000038 -0.000000077 37 1 -0.000000060 -0.000000559 -0.000000216 38 1 -0.000000173 -0.000001151 -0.000000491 39 1 -0.000000554 -0.000001125 -0.000000768 40 1 -0.000000432 -0.000000527 -0.000000510 41 1 -0.000000134 0.000000185 -0.000000063 42 1 0.000000103 0.000001077 0.000000394 43 1 0.000000317 0.000001251 0.000000621 44 1 0.000000499 0.000000359 0.000000513 45 1 0.000000354 0.000000003 0.000000300 46 1 -0.000000514 0.000000474 -0.000000293 47 1 -0.000000515 0.000000839 -0.000000195 48 1 -0.000000397 0.000000869 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.68D-11 DEPred=-5.67D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.74495065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 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0.01287 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D30 0.92206 0.00000 0.00000 -0.00000 -0.00000 0.92206 D31 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D32 -1.12699 0.00000 0.00000 -0.00000 -0.00000 -1.12699 D33 3.04866 -0.00000 0.00000 -0.00000 -0.00000 3.04866 D34 -1.11886 -0.00000 0.00000 -0.00000 -0.00000 -1.11886 D35 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D36 -1.14409 -0.00000 0.00000 -0.00000 -0.00000 -1.14410 D37 0.97157 -0.00000 0.00000 -0.00000 -0.00000 0.97156 D38 3.09003 0.00000 0.00000 0.00000 0.00000 3.09003 D39 -1.05287 0.00000 0.00000 0.00000 0.00000 -1.05287 D40 1.07699 0.00000 0.00000 0.00000 0.00000 1.07699 D41 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12001 -0.00000 0.00000 0.00000 0.00000 3.12001 D43 -1.03331 0.00000 0.00000 0.00000 0.00000 -1.03331 D44 1.03204 -0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 -0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D47 -1.07799 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0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.272257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926578 6.672191 2 9 0 -1.993576 10.817249 2.821833 3 9 0 2.363534 9.382181 -0.058465 4 8 0 1.085027 8.419790 4.465495 5 7 0 1.126395 11.195080 5.090720 6 7 0 2.138371 10.916526 5.943562 7 7 0 2.709326 12.614117 4.570792 8 7 0 -0.491441 7.381729 6.489785 9 7 0 3.767696 4.254654 11.992276 10 6 0 3.059562 11.790683 5.592828 11 6 0 1.488269 12.206422 4.283107 12 6 0 -0.102289 10.427907 5.114149 13 6 0 -0.055356 9.191508 4.177612 14 6 0 -1.350363 8.337800 4.372575 15 6 0 -1.366104 7.115847 3.443468 16 6 0 -1.476988 7.878970 5.802317 17 6 0 -2.193312 7.229879 8.033594 18 6 0 -0.873916 7.013861 7.765436 19 6 0 2.984740 4.723081 11.280294 20 6 0 0.121513 6.431387 8.682718 21 6 0 -0.114403 6.372629 10.060451 22 6 0 0.817952 5.811170 10.914694 23 6 0 2.013827 5.303032 10.398437 24 6 0 2.264757 5.363720 9.025168 25 6 0 1.323239 5.924351 8.178952 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176731 9.297963 1.963410 28 6 0 1.279850 9.738289 0.655709 29 6 0 0.315429 10.527910 0.056548 30 6 0 -0.796427 10.886769 0.807894 31 6 0 -0.896780 10.445721 2.113911 32 1 0 4.015564 11.841441 6.094874 33 1 0 0.838760 12.610016 3.519904 34 1 0 0.919194 7.979469 5.321640 35 1 0 -2.207801 8.972050 4.139019 36 1 0 -2.743529 7.004399 8.934281 37 1 0 -1.027628 6.783538 10.475234 38 1 0 0.628500 5.771651 11.980927 39 1 0 3.192427 4.969901 8.626566 40 1 0 1.512506 5.966283 7.113623 41 1 0 1.953112 8.681987 2.395790 42 1 0 0.435092 10.851233 -0.970226 43 1 0 -1.586104 11.502924 0.395113 44 1 0 -0.929099 11.081865 4.838014 45 1 0 -0.242576 10.104483 6.144841 46 1 0 -0.482466 6.499393 3.616563 47 1 0 -2.255739 6.510063 3.627326 48 1 0 -1.374957 7.425219 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798645 0.000000 5 N 5.479512 3.876187 5.597431 2.845145 0.000000 6 N 5.970051 5.179579 6.199133 3.086731 1.352415 7 N 7.663383 5.329623 5.656413 4.499090 2.188530 8 N 2.551466 5.245291 7.418374 2.767774 4.372233 9 N 9.342498 12.663211 13.171316 9.010965 10.137921 10 C 7.248511 5.844673 6.182432 4.066029 2.084225 11 C 6.630742 4.023477 5.252778 3.812408 1.343877 12 C 4.117067 2.997209 5.824926 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994360 5.875192 2.438541 3.848910 15 C 3.698393 3.805329 5.595535 2.958521 5.056296 16 C 1.734964 4.217064 7.166451 2.939982 4.275576 17 C 1.718592 6.330211 9.533031 4.989461 5.950107 18 C 2.540229 6.337081 8.792238 4.087016 5.351442 19 C 8.188027 11.552838 12.274387 7.982233 9.146094 20 C 3.985085 7.619669 9.494321 4.760995 6.050207 21 C 4.700176 8.699628 10.843895 6.077256 7.035186 22 C 6.072748 9.922697 11.642644 6.961924 7.937272 23 C 6.758696 10.191702 11.229807 6.765844 7.979701 24 C 6.291633 9.292778 9.933286 5.614440 7.126043 25 C 4.977398 7.977495 8.994100 4.480370 6.111997 26 C 5.272505 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653305 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834296 3.614143 2.349607 4.947248 5.142536 30 C 6.921649 2.343918 3.605512 4.796238 4.704775 31 C 5.608284 1.357258 4.059555 3.682649 3.676434 32 H 8.034961 6.918926 6.829403 4.790680 3.126245 33 H 6.814277 3.423951 5.054560 4.302648 2.133599 34 H 4.124320 4.773495 5.744497 0.976916 3.230542 35 H 2.846438 2.277198 6.219661 3.354741 4.118793 36 H 2.454007 7.243084 10.611570 6.052372 6.878304 37 H 4.423933 8.705080 11.367134 6.577050 7.286597 38 H 6.769690 10.780647 12.688311 7.981402 8.782735 39 H 7.115331 9.735555 9.776761 5.801498 7.451412 40 H 4.919006 7.365048 7.989459 3.635246 5.619745 41 H 6.570229 4.507461 2.584973 2.259646 3.776473 42 H 8.865949 4.503254 2.590041 5.990109 6.109927 43 H 7.357144 2.554438 4.505876 5.762696 5.431495 44 H 4.185148 2.295238 6.140511 3.358886 2.074062 45 H 3.535601 3.823142 6.767166 2.724137 2.043196 46 H 4.195028 4.643159 5.469554 2.620237 5.177938 47 H 3.434889 4.389692 6.570525 3.938311 5.960682 48 H 4.593033 3.474047 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426923 0.000000 9 N 9.144516 11.228499 7.628647 0.000000 10 C 1.317482 1.358406 5.731757 9.911918 0.000000 11 C 2.200812 1.319075 5.662715 11.307417 2.087384 12 C 2.438695 3.602768 3.364969 10.019704 3.476148 13 C 3.302531 4.417275 2.968436 10.002861 4.296658 14 C 4.614011 5.899767 2.476771 10.046215 5.732265 15 C 5.742558 6.936207 3.180530 10.374220 6.786779 16 C 4.724141 6.439215 1.300447 8.885829 5.993803 17 C 6.059956 8.063304 2.302774 7.749628 7.372310 18 C 5.255843 7.376194 1.381629 6.857402 6.558239 19 C 8.219234 10.361550 6.488546 1.157307 9.072148 20 C 5.629135 7.863260 2.467350 5.383863 6.848475 21 C 6.532287 8.778723 3.729625 4.825811 7.706428 22 C 7.247090 9.492233 4.874524 3.504984 8.312741 23 C 7.167478 9.375347 5.086739 2.591423 8.141073 24 C 6.351844 8.520995 4.254075 3.506078 7.329292 25 C 5.530210 7.726126 2.875813 4.827494 6.642041 26 C 4.028888 4.377161 4.428326 11.341598 4.662744 27 C 4.402966 4.488225 5.190648 11.520686 4.788672 28 C 5.485134 5.063760 6.536611 12.836564 5.635144 29 C 6.175037 5.519185 7.206666 13.918817 6.306763 30 C 5.915152 5.425260 6.682979 13.780659 6.211386 31 C 4.909178 4.872598 5.357296 12.556621 5.437319 32 H 2.098146 2.150840 6.352802 9.612498 1.081002 33 H 3.229708 2.145554 6.158296 12.254461 3.146472 34 H 3.240290 5.024769 1.926590 8.153870 4.379506 35 H 5.091814 6.134266 3.316792 10.937734 6.148445 36 H 6.934124 8.957823 3.345121 7.701199 8.231020 37 H 6.902260 9.100709 4.065604 5.629547 8.100279 38 H 8.074604 10.298509 5.830889 3.486539 9.107504 39 H 6.608472 8.666991 4.894245 3.488626 7.466210 40 H 5.125003 7.217483 2.531495 5.640639 6.215291 41 H 4.196924 4.556768 4.942399 10.723177 4.594483 42 H 7.120807 6.243620 8.279353 14.921379 7.130505 43 H 6.708268 6.092763 7.438249 14.686550 6.977196 44 H 3.264804 3.956936 4.075647 10.947792 4.120872 45 H 2.523655 4.182059 2.755778 9.192131 3.748614 46 H 5.638685 6.963328 3.005661 9.656878 6.667034 47 H 6.640035 7.924738 3.473646 10.551825 7.746004 48 H 6.091837 6.952065 4.187242 11.338774 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808629 4.825706 3.916773 4.665461 18 C 6.683503 4.390949 4.276057 3.673053 4.351098 19 C 10.353765 8.949645 8.925084 8.920532 9.277447 20 C 7.387532 5.362550 5.286353 4.937424 5.489192 21 C 8.365370 6.396197 6.523601 6.143405 6.775219 22 C 9.237236 7.470437 7.587993 7.340624 7.892496 23 C 9.237438 7.659373 7.622364 7.539138 7.942407 24 C 8.361378 6.822387 6.598006 6.600065 6.885380 25 C 7.393866 5.630911 5.346546 5.240361 5.574677 26 C 3.312229 2.515428 1.525467 2.537261 2.998427 27 C 3.733254 3.583269 2.536151 3.621077 3.663089 28 C 4.392395 4.718428 3.805988 4.763873 4.652943 29 C 4.696463 5.075807 4.348174 5.118549 5.093227 30 C 4.363305 4.385911 3.844229 4.417131 4.635800 31 C 3.673410 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635886 7.636985 33 H 1.080384 2.861606 3.594193 4.875565 5.920571 34 H 4.389707 2.661076 1.930696 2.485964 3.081552 35 H 4.913538 2.739265 2.163947 1.091797 2.153539 36 H 8.161040 5.769745 5.885203 4.952577 5.662044 37 H 8.606965 6.548199 6.812025 6.305738 7.047746 38 H 10.069852 8.328711 8.547211 8.269706 8.869809 39 H 8.610286 7.278878 6.939975 7.076449 7.228402 40 H 6.852134 5.148936 4.634698 4.618815 4.803949 41 H 4.024884 3.829149 2.732845 3.865113 3.816755 42 H 5.526593 6.122712 5.430972 6.168527 6.056246 43 H 5.006314 5.062278 4.689683 5.088594 5.346710 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182305 46 H 6.074393 4.221435 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160553 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292233 6.769294 27 C 4.877804 7.244398 6.563976 10.535785 7.381046 28 C 6.127380 8.531598 7.912612 11.871848 8.758437 29 C 6.575979 8.989107 8.555117 12.914865 9.551435 30 C 5.869777 8.217961 7.963216 12.726329 9.094278 31 C 4.530915 6.860414 6.611952 11.482046 7.765373 32 H 6.779004 7.973411 7.071302 8.866918 7.150472 33 H 5.740635 7.649361 7.230127 11.270875 8.083597 34 H 2.445984 4.195745 3.181160 7.097613 3.785459 35 H 2.120253 4.266507 4.331818 9.798675 5.703146 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781186 6.924263 42 H 7.639223 10.054426 9.630717 13.933062 10.621332 43 H 6.510207 8.773483 8.659131 13.614185 9.865132 44 H 3.389483 5.162147 5.012135 9.861807 6.124743 45 H 2.567879 3.954252 3.546387 8.108511 4.479400 46 H 2.769445 4.792782 4.198934 8.597068 5.102483 47 H 2.685320 4.465112 4.391719 9.445837 5.586994 48 H 3.436883 5.698994 5.407389 10.257709 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073289 9.029010 7.928267 6.721070 27 C 8.705555 9.613113 9.370693 8.156622 7.073591 28 C 10.085673 10.994653 10.729911 9.494984 8.434879 29 C 10.841089 11.849030 11.710618 10.531138 9.390520 30 C 10.317579 11.424331 11.447890 10.363325 9.135156 31 C 8.963799 10.093223 10.176063 9.142621 7.883907 32 H 7.917724 8.355810 8.079505 7.322077 6.826709 33 H 9.088030 10.045281 10.103812 9.211416 8.163306 34 H 5.109462 5.999502 5.842552 4.729566 3.542738 35 H 6.797254 8.065737 8.394293 7.543094 6.170718 36 H 2.929112 4.246172 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267696 9.061010 8.686967 7.420018 6.437877 42 H 11.917873 12.915113 12.748390 11.548522 10.429306 43 H 11.041041 12.199882 12.307098 11.269285 10.008641 44 H 7.079159 8.231552 8.542484 7.773683 6.544833 45 H 5.410654 6.504519 6.799881 6.087515 4.905394 46 H 6.455636 7.444961 7.325065 6.171709 4.940307 47 H 6.781542 7.939884 8.095311 7.133419 5.819745 48 H 7.837392 8.942277 8.944819 7.837684 6.554639 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621142 6.441420 7.202620 7.212407 33 H 3.159426 3.675131 4.079826 4.074785 3.605331 34 H 3.200655 3.616968 4.999443 5.880499 5.636457 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308963 8.319971 9.601900 10.029282 9.214237 37 H 8.332931 9.145091 10.510855 11.152271 10.504638 38 H 10.048676 10.634194 12.017447 12.841761 12.370591 39 H 8.152593 8.197122 9.483145 10.611965 10.585458 40 H 5.907112 6.143088 7.482433 8.487858 8.324937 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128455 5.422336 46 H 3.319673 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724707 5.634921 5.958561 5.406879 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475124 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010012 4.969374 0.000000 35 H 2.826931 7.126643 4.785356 3.487392 0.000000 36 H 7.859429 8.783197 8.577366 5.236170 5.210872 37 H 9.129098 8.378766 9.263254 5.637367 6.806615 38 H 11.024129 9.108248 10.881009 7.021757 8.932115 39 H 9.440387 7.369198 9.486259 5.014741 8.081939 40 H 7.132120 6.466887 7.583399 2.759736 5.632369 41 H 3.363346 5.283850 4.234952 3.181684 4.520639 42 H 3.383818 7.982226 4.839166 6.933178 6.051495 43 H 2.132395 7.998784 4.107302 6.554534 4.561651 44 H 2.797582 5.158134 2.682906 3.643479 2.564175 45 H 4.097904 4.599052 3.786459 2.557939 3.027843 46 H 4.243008 7.410248 6.252574 2.657548 3.060027 47 H 4.430191 8.593114 6.840824 3.887165 2.515055 48 H 3.071197 7.888895 5.748345 3.758134 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818522 10.104430 7.357857 5.461422 42 H 11.090582 12.234551 13.913013 11.588416 9.506428 43 H 9.720789 11.144206 13.114231 11.544330 9.240895 44 H 6.057828 7.089681 9.035801 8.288318 6.108110 45 H 4.862742 5.513374 7.320664 6.657488 4.598212 46 H 5.800478 6.886167 8.469146 6.398775 4.061224 47 H 5.352203 6.962534 8.868300 7.552947 5.162327 48 H 6.692197 8.111073 9.929698 8.105338 5.719443 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490852 6.388980 6.052361 4.763451 4.409808 47 H 4.893706 6.871958 5.985337 4.911935 4.828101 48 H 3.557459 5.133457 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717081482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000009 0.000004 -0.000005 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2948 2788. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000449 0.000000084 2 9 0.000000330 0.000000907 0.000000546 3 9 -0.000000181 0.000000530 0.000000038 4 8 -0.000000077 -0.000000002 -0.000000036 5 7 0.000000412 -0.000000033 0.000000426 6 7 0.000000728 -0.000000564 0.000000266 7 7 0.000000642 -0.000000390 0.000000613 8 7 -0.000000199 0.000000028 -0.000000139 9 7 -0.000000596 -0.000001757 -0.000001017 10 6 0.000000696 -0.000000505 0.000000448 11 6 0.000000791 0.000000062 0.000000449 12 6 0.000000263 0.000000121 0.000000340 13 6 0.000000117 0.000000270 0.000000162 14 6 -0.000000059 0.000000534 0.000000082 15 6 -0.000000405 0.000000671 -0.000000149 16 6 -0.000000150 0.000000327 0.000000007 17 6 -0.000000120 0.000000098 -0.000000052 18 6 -0.000000170 -0.000000195 -0.000000208 19 6 -0.000000132 -0.000001694 -0.000000531 20 6 -0.000000221 -0.000000500 -0.000000316 21 6 -0.000000188 -0.000000723 -0.000000374 22 6 -0.000000431 -0.000000972 -0.000000468 23 6 -0.000000438 -0.000001145 -0.000000699 24 6 -0.000000414 -0.000000932 -0.000000832 25 6 -0.000000374 -0.000000611 -0.000000507 26 6 0.000000057 0.000000540 0.000000187 27 6 -0.000000018 0.000000416 0.000000055 28 6 0.000000001 0.000000609 0.000000145 29 6 0.000000104 0.000000923 0.000000321 30 6 0.000000220 0.000001034 0.000000442 31 6 0.000000143 0.000000821 0.000000425 32 1 0.000000698 -0.000000859 0.000000346 33 1 0.000000731 0.000000209 0.000000700 34 1 -0.000000116 -0.000000075 -0.000000105 35 1 0.000000001 0.000000756 0.000000213 36 1 -0.000000105 0.000000023 -0.000000090 37 1 -0.000000072 -0.000000632 -0.000000219 38 1 -0.000000192 -0.000001228 -0.000000463 39 1 -0.000000484 -0.000001098 -0.000000760 40 1 -0.000000399 -0.000000495 -0.000000482 41 1 -0.000000161 0.000000205 -0.000000067 42 1 0.000000098 0.000001070 0.000000389 43 1 0.000000302 0.000001258 0.000000619 44 1 0.000000463 0.000000359 0.000000491 45 1 0.000000365 0.000000005 0.000000311 46 1 -0.000000526 0.000000487 -0.000000302 47 1 -0.000000518 0.000000836 -0.000000195 48 1 -0.000000396 0.000000864 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000072 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 3.37D-11 DEPred=-4.27D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.19899760D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11353 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26335 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11736 D10 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.658625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977376 7.926567 6.672188 2 9 0 -1.993567 10.817262 2.821845 3 9 0 2.363513 9.382157 -0.058481 4 8 0 1.085027 8.419781 4.465491 5 7 0 1.126414 11.195076 5.090711 6 7 0 2.138403 10.916512 5.943535 7 7 0 2.709338 12.614120 4.570778 8 7 0 -0.491441 7.381739 6.489792 9 7 0 3.767692 4.254666 11.992290 10 6 0 3.059589 11.790675 5.592800 11 6 0 1.488278 12.206428 4.283105 12 6 0 -0.102272 10.427907 5.114149 13 6 0 -0.055351 9.191507 4.177612 14 6 0 -1.350363 8.337809 4.372581 15 6 0 -1.366117 7.115856 3.443472 16 6 0 -1.476988 7.878977 5.802322 17 6 0 -2.193318 7.229866 8.033591 18 6 0 -0.873919 7.013859 7.765438 19 6 0 2.984737 4.723090 11.280306 20 6 0 0.121510 6.431387 8.682722 21 6 0 -0.114437 6.372570 10.060448 22 6 0 0.817917 5.811114 10.914693 23 6 0 2.013824 5.303039 10.398447 24 6 0 2.264784 5.363786 9.025185 25 6 0 1.323265 5.924412 8.178967 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176724 9.297953 1.963403 28 6 0 1.279837 9.738275 0.655701 29 6 0 0.315418 10.527902 0.056545 30 6 0 -0.796430 10.886771 0.807897 31 6 0 -0.896778 10.445725 2.113916 32 1 0 4.015598 11.841426 6.094832 33 1 0 0.838758 12.610030 3.519914 34 1 0 0.919198 7.979469 5.321641 35 1 0 -2.207797 8.972065 4.139028 36 1 0 -2.743539 7.004378 8.934273 37 1 0 -1.027688 6.783429 10.475225 38 1 0 0.628441 5.771549 11.980920 39 1 0 3.192478 4.970014 8.626591 40 1 0 1.512556 5.966388 7.113644 41 1 0 1.953103 8.681971 2.395779 42 1 0 0.435076 10.851223 -0.970231 43 1 0 -1.586106 11.502931 0.395122 44 1 0 -0.929081 11.081868 4.838020 45 1 0 -0.242553 10.104484 6.144842 46 1 0 -0.482484 6.499396 3.616564 47 1 0 -2.255756 6.510080 3.627333 48 1 0 -1.374971 7.425229 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914177 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649289 4.234056 4.798648 0.000000 5 N 5.479536 3.876181 5.597434 2.845149 0.000000 6 N 5.970084 5.179573 6.199122 3.086726 1.352415 7 N 7.663406 5.329614 5.656431 4.499105 2.188530 8 N 2.551466 5.245287 7.418377 2.767775 4.372233 9 N 9.342499 12.663208 13.171331 9.010970 10.137921 10 C 7.248541 5.844665 6.182431 4.066035 2.084225 11 C 6.630761 4.023469 5.252800 3.812423 1.343877 12 C 4.117087 2.997207 5.824928 2.421364 1.448713 13 C 4.044899 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994358 5.875189 2.438540 3.848911 15 C 3.698380 3.805327 5.595528 2.958522 5.056297 16 C 1.734963 4.217062 7.166450 2.939984 4.275582 17 C 1.718592 6.330213 9.533032 4.989467 5.950131 18 C 2.540229 6.337081 8.792241 4.087020 5.351455 19 C 8.188029 11.552835 12.274401 7.982238 9.146095 20 C 3.985085 7.619667 9.494327 4.760999 6.050215 21 C 4.700174 8.699643 10.843919 6.077280 7.035237 22 C 6.072746 9.922708 11.642670 6.961946 7.937316 23 C 6.758697 10.191699 11.229819 6.765849 7.979703 24 C 6.291636 9.292759 9.933279 5.614422 7.126003 25 C 4.977401 7.977475 8.994090 4.480349 6.111953 26 C 5.272509 2.370360 3.620481 2.359772 3.015002 27 C 6.427278 3.618835 2.345969 2.653307 3.658096 28 C 7.589748 4.070819 1.345819 4.036196 4.670666 29 C 7.834295 3.614143 2.349607 4.947250 5.142535 30 C 6.921650 2.343918 3.605512 4.796239 4.704772 31 C 5.608287 1.357258 4.059555 3.682649 3.676431 32 H 8.034995 6.918917 6.829396 4.790684 3.126245 33 H 6.814289 3.423943 5.054597 4.302668 2.133599 34 H 4.124326 4.773494 5.744501 0.976916 3.230541 35 H 2.846440 2.277195 6.219657 3.354741 4.118792 36 H 2.454005 7.243088 10.611571 6.052379 6.878332 37 H 4.423928 8.705110 11.367171 6.577090 7.286684 38 H 6.769687 10.780668 12.688347 7.981433 8.782802 39 H 7.115336 9.735525 9.776741 5.801465 7.451339 40 H 4.919012 7.365013 7.989429 3.635194 5.619657 41 H 6.570231 4.507461 2.584974 2.259648 3.776476 42 H 8.865946 4.503254 2.590041 5.990110 6.109926 43 H 7.357144 2.554438 4.505876 5.762697 5.431492 44 H 4.185165 2.295236 6.140514 3.358886 2.074061 45 H 3.535629 3.823141 6.767167 2.724135 2.043197 46 H 4.195014 4.643158 5.469549 2.620238 5.177941 47 H 3.434868 4.389689 6.570517 3.938312 5.960683 48 H 4.593021 3.474046 4.882158 3.364398 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439493 6.426929 0.000000 9 N 9.144519 11.228510 7.628649 0.000000 10 C 1.317482 1.358406 5.731765 9.911928 0.000000 11 C 2.200812 1.319075 5.662719 11.307422 2.087384 12 C 2.438697 3.602768 3.364964 10.019698 3.476149 13 C 3.302526 4.417280 2.968436 10.002862 4.296659 14 C 4.614011 5.899771 2.476772 10.046219 5.732268 15 C 5.742557 6.936213 3.180536 10.374232 6.786782 16 C 4.724152 6.439224 1.300447 8.885832 5.993814 17 C 6.059992 8.063331 2.302774 7.749629 7.372345 18 C 5.255865 7.376212 1.381629 6.857403 6.558263 19 C 8.219239 10.361562 6.488548 1.157307 9.072160 20 C 5.629152 7.863277 2.467351 5.383865 6.848496 21 C 6.532356 8.778789 3.729630 4.825812 7.706503 22 C 7.247150 9.492293 4.874529 3.504985 8.312808 23 C 7.167485 9.375360 5.086741 2.591423 8.141087 24 C 6.351796 8.520957 4.254072 3.506080 7.329249 25 C 5.530160 7.726087 2.875808 4.827495 6.641996 26 C 4.028879 4.377165 4.428326 11.341602 4.662740 27 C 4.402955 4.488238 5.190650 11.520696 4.788670 28 C 5.485123 5.063772 6.536613 12.836575 5.635140 29 C 6.175026 5.519190 7.206666 13.918826 6.306757 30 C 5.915142 5.425258 6.682978 13.780663 6.211378 31 C 4.909170 4.872595 5.357294 12.556623 5.437312 32 H 2.098146 2.150840 6.352811 9.612513 1.081002 33 H 3.229708 2.145554 6.158298 12.254465 3.146472 34 H 3.240283 5.024777 1.926593 8.153873 4.379508 35 H 5.091815 6.134264 3.316791 10.937735 6.148445 36 H 6.934166 8.957855 3.345121 7.701202 8.231062 37 H 6.902370 9.100814 4.065613 5.629546 8.100396 38 H 8.074692 10.298598 5.830895 3.486540 9.107604 39 H 6.608381 8.666914 4.894241 3.488628 7.466121 40 H 5.124897 7.217396 2.531485 5.640640 6.215191 41 H 4.196913 4.556787 4.942403 10.723189 4.594485 42 H 7.120796 6.243625 8.279353 14.921389 7.130498 43 H 6.708259 6.092757 7.438247 14.686552 6.977186 44 H 3.264807 3.956932 4.075639 10.947783 4.120872 45 H 2.523661 4.182059 2.755772 9.192121 3.748617 46 H 5.638684 6.963340 3.005669 9.656893 6.667040 47 H 6.640035 7.924743 3.473653 10.551840 7.746007 48 H 6.091831 6.952069 4.187248 11.338786 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388756 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896310 3.918946 2.562303 1.535141 0.000000 16 C 5.461470 2.976654 2.526553 1.506891 2.481696 17 C 7.237849 4.808646 4.825714 3.916772 4.665453 18 C 6.683516 4.390956 4.276061 3.673053 4.351097 19 C 10.353771 8.949640 8.925085 8.920536 9.277458 20 C 7.387543 5.362552 5.286356 4.937425 5.489195 21 C 8.365422 6.396231 6.523623 6.143412 6.775215 22 C 9.237282 7.470464 7.588011 7.340630 7.892496 23 C 9.237445 7.659369 7.622365 7.539141 7.942416 24 C 8.361342 6.822351 6.597987 6.600062 6.885398 25 C 7.393828 5.630873 5.346525 5.240357 5.574695 26 C 3.312237 2.515428 1.525467 2.537260 2.998425 27 C 3.733271 3.583271 2.536151 3.621075 3.663085 28 C 4.392412 4.718430 3.805988 4.763870 4.652937 29 C 4.696473 5.075808 4.348174 5.118545 5.093221 30 C 4.363308 4.385911 3.844229 4.417128 4.635795 31 C 3.673411 3.103700 2.557324 3.122598 3.616079 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861605 3.594203 4.875569 5.920580 34 H 4.389714 2.661071 1.930695 2.485966 3.081559 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161064 5.769765 5.885211 4.952576 5.662032 37 H 8.607052 6.548262 6.812063 6.305750 7.047736 38 H 10.069923 8.328755 8.547239 8.269715 8.869805 39 H 8.610218 7.278820 6.939943 7.076444 7.228426 40 H 6.852054 5.148864 4.634653 4.618806 4.803977 41 H 4.024905 3.829151 2.732846 3.865111 3.816753 42 H 5.526604 6.122713 5.430973 6.168523 6.056240 43 H 5.006311 5.062278 4.689683 5.088591 5.346706 44 H 2.723268 1.089737 2.184721 2.814955 4.226702 45 H 3.298486 1.089316 2.176824 2.736658 4.182307 46 H 6.074405 4.221436 2.782927 2.168995 1.091234 47 H 6.848080 4.711420 3.512071 2.171572 1.091891 48 H 5.883473 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737889 6.605857 5.700101 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717780 3.027351 2.501027 3.716681 1.399021 22 C 5.973189 4.402402 3.771831 2.452056 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542011 4.933578 3.763132 2.452427 2.418817 25 C 4.160551 3.753892 2.487071 3.717791 1.398217 26 C 3.869708 6.254549 5.763086 10.292237 6.769297 27 C 4.877804 7.244401 6.563980 10.535794 7.381052 28 C 6.127380 8.531599 7.912615 11.871858 8.758442 29 C 6.575977 8.989108 8.555119 12.914872 9.551438 30 C 5.869775 8.217962 7.963217 12.726332 9.094280 31 C 4.530913 6.860417 6.611953 11.482048 7.765374 32 H 6.779017 7.973450 7.071330 8.866934 7.150498 33 H 5.740638 7.649374 7.230136 11.270880 8.083604 34 H 2.445988 4.195752 3.181166 7.097616 3.785463 35 H 2.120252 4.266508 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597067 2.932593 37 H 4.820593 2.742184 2.723910 4.581780 2.158160 38 H 6.859239 5.066599 4.644428 2.672500 3.401540 39 H 6.184050 5.870723 4.631898 2.673262 3.401413 40 H 3.783509 4.021963 2.686503 4.590663 2.147846 41 H 4.900496 7.147471 6.293480 9.781198 6.924270 42 H 7.639221 10.054426 9.630718 13.933070 10.621336 43 H 6.510205 8.773483 8.659130 13.614187 9.865132 44 H 3.389482 5.162159 5.012137 9.861799 6.124741 45 H 2.567885 3.954274 3.546395 8.108501 4.479399 46 H 2.769444 4.792772 4.198934 8.597082 5.102488 47 H 2.685319 4.465098 4.391717 9.445851 5.586998 48 H 3.436883 5.698986 5.407389 10.257721 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033795 9.073308 9.029013 7.928252 6.721053 27 C 8.705579 9.613135 9.370701 8.156611 7.073576 28 C 10.085695 10.994675 10.729919 9.494974 8.434866 29 C 10.841109 11.849050 11.710624 10.531127 9.390507 30 C 10.317598 11.424348 11.447892 10.363311 9.135140 31 C 8.963817 10.093239 10.176064 9.142604 7.883889 32 H 7.917808 8.355889 8.079524 7.322031 6.826663 33 H 9.088073 10.045319 10.103817 9.211385 8.163272 34 H 5.109484 5.999521 5.842555 4.729550 3.542717 35 H 6.797260 8.065742 8.394294 7.543089 6.170713 36 H 2.929100 4.246164 5.260310 5.270968 4.275010 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267721 9.061035 8.686977 7.420008 6.437864 42 H 11.917893 12.915133 12.748397 11.548512 10.429293 43 H 11.041057 12.199897 12.307098 11.269270 10.008624 44 H 7.079187 8.231573 8.542476 7.773647 6.544795 45 H 5.410690 6.504544 6.799873 6.087473 4.905349 46 H 6.455632 7.444962 7.325077 6.171731 4.940329 47 H 6.781529 7.939876 8.095322 7.133448 5.819774 48 H 7.837391 8.942279 8.944829 7.837699 6.554653 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632440 5.621136 6.441412 7.202610 7.212397 33 H 3.159443 3.675161 4.079859 4.074809 3.605343 34 H 3.200655 3.616971 4.999445 5.880501 5.636458 35 H 2.761890 4.036648 4.988410 5.045187 4.093224 36 H 7.308968 8.319975 9.601901 10.029282 9.214238 37 H 8.332967 9.145128 10.510891 11.152305 10.504671 38 H 10.048705 10.634227 12.017480 12.841792 12.370618 39 H 8.152564 8.197096 9.483122 10.611941 10.585432 40 H 5.907074 6.143052 7.482401 8.487827 8.324904 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916946 4.971737 4.037022 45 H 3.460847 4.488794 5.708104 6.128457 5.422336 46 H 3.319673 3.649361 4.728935 5.435002 5.218834 47 H 4.008401 4.724703 5.634914 5.958553 5.406872 48 H 2.672286 3.194729 3.928166 4.238156 3.852582 31 32 33 34 35 31 C 0.000000 32 H 6.475115 0.000000 33 H 3.110166 4.160921 0.000000 34 H 4.435052 5.010013 4.969384 0.000000 35 H 2.826928 7.126644 4.785352 3.487394 0.000000 36 H 7.859432 8.783245 8.577381 5.236178 5.210872 37 H 9.129131 8.378896 9.263328 5.637402 6.806627 38 H 11.024155 9.108363 10.881070 7.021785 8.932123 39 H 9.440358 7.369100 9.486200 5.014711 8.081931 40 H 7.132085 6.466782 7.583329 2.759683 5.632359 41 H 3.363346 5.283847 4.234984 3.181688 4.520637 42 H 3.383818 7.982215 4.839190 6.933180 6.051490 43 H 2.132396 7.998773 4.107306 6.554534 4.561646 44 H 2.797582 5.158135 2.682897 3.643474 2.564171 45 H 4.097904 4.599057 3.786455 2.557932 3.027846 46 H 4.243007 7.410252 6.252589 2.657558 3.060027 47 H 4.430187 8.593119 6.840829 3.887173 2.515055 48 H 3.071194 7.888892 5.748355 3.758140 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708734 2.456376 0.000000 39 H 6.282484 4.951335 4.297472 0.000000 40 H 4.744097 4.291925 4.950758 2.470609 0.000000 41 H 8.223422 8.818561 10.104465 7.357832 5.461385 42 H 11.090582 12.234585 13.913044 11.588394 9.506398 43 H 9.720789 11.144236 13.114255 11.544304 9.240863 44 H 6.057844 7.089737 9.035839 8.288262 6.108044 45 H 4.862768 5.513443 7.320708 6.657424 4.598133 46 H 5.800466 6.886156 8.469142 6.398806 4.061262 47 H 5.352185 6.962506 8.868283 7.552989 5.162378 48 H 6.692187 8.111067 9.929696 8.105359 5.719465 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510912 0.000000 45 H 4.571644 7.186172 6.067955 1.770419 0.000000 46 H 3.490850 6.388975 6.052358 4.763450 4.409809 47 H 4.893703 6.871949 5.985331 4.911932 4.828103 48 H 3.557454 5.133448 4.547521 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724470 0.0654705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4710073266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000029 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1110 586. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 0.000000509 0.000000133 2 9 0.000000287 0.000000968 0.000000503 3 9 -0.000000061 0.000000507 0.000000009 4 8 -0.000000050 0.000000023 -0.000000099 5 7 0.000000644 0.000000006 0.000000229 6 7 0.000000296 -0.000000378 0.000000600 7 7 0.000000804 -0.000000229 0.000000522 8 7 -0.000000125 -0.000000062 -0.000000205 9 7 -0.000000330 -0.000001887 -0.000000787 10 6 0.000000667 -0.000000697 0.000000187 11 6 0.000000599 -0.000000123 0.000000637 12 6 0.000000415 0.000000084 0.000000330 13 6 -0.000000072 0.000000323 0.000000116 14 6 -0.000000207 0.000000491 -0.000000008 15 6 -0.000000388 0.000000733 -0.000000129 16 6 0.000000100 0.000000258 0.000000039 17 6 -0.000000117 0.000000018 -0.000000127 18 6 -0.000000205 -0.000000028 -0.000000178 19 6 -0.000000862 -0.000001296 -0.000001197 20 6 -0.000000258 -0.000000527 -0.000000391 21 6 -0.000000158 -0.000000675 -0.000000266 22 6 0.000000051 -0.000001164 -0.000000496 23 6 -0.000000313 -0.000001206 -0.000000578 24 6 -0.000000403 -0.000001084 -0.000000361 25 6 -0.000000362 -0.000000702 -0.000000505 26 6 0.000000067 0.000000492 0.000000300 27 6 -0.000000035 0.000000438 0.000000096 28 6 -0.000000148 0.000000716 0.000000135 29 6 0.000000071 0.000000902 0.000000421 30 6 0.000000226 0.000000989 0.000000491 31 6 0.000000272 0.000000847 0.000000288 32 1 0.000000718 -0.000000865 0.000000377 33 1 0.000000725 0.000000231 0.000000703 34 1 -0.000000129 -0.000000125 -0.000000184 35 1 0.000000047 0.000000715 0.000000256 36 1 -0.000000117 0.000000053 -0.000000070 37 1 -0.000000059 -0.000000522 -0.000000228 38 1 -0.000000173 -0.000001111 -0.000000536 39 1 -0.000000607 -0.000001122 -0.000000776 40 1 -0.000000444 -0.000000522 -0.000000531 41 1 -0.000000102 0.000000165 -0.000000060 42 1 0.000000098 0.000001076 0.000000406 43 1 0.000000335 0.000001227 0.000000625 44 1 0.000000525 0.000000383 0.000000556 45 1 0.000000360 -0.000000019 0.000000302 46 1 -0.000000494 0.000000463 -0.000000288 47 1 -0.000000510 0.000000846 -0.000000182 48 1 -0.000000406 0.000000883 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000077 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 4.55D-12 DEPred=-3.66D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.87003264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Quartic linear search produced a step of -0.57383. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 -0.00000 0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 -0.00000 0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 -0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 -0.00000 -0.00000 1.56231 A2 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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=-2.248990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977373 7.926572 6.672189 2 9 0 -1.993572 10.817256 2.821839 3 9 0 2.363523 9.382171 -0.058473 4 8 0 1.085028 8.419788 4.465494 5 7 0 1.126403 11.195079 5.090716 6 7 0 2.138384 10.916522 5.943551 7 7 0 2.709332 12.614117 4.570783 8 7 0 -0.491440 7.381734 6.489788 9 7 0 3.767692 4.254657 11.992284 10 6 0 3.059574 11.790680 5.592814 11 6 0 1.488273 12.206424 4.283104 12 6 0 -0.102282 10.427908 5.114149 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350362 8.337804 4.372578 15 6 0 -1.366108 7.115851 3.443471 16 6 0 -1.476987 7.878974 5.802319 17 6 0 -2.193315 7.229872 8.033592 18 6 0 -0.873917 7.013860 7.765437 19 6 0 2.984738 4.723084 11.280301 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114418 6.372603 10.060450 22 6 0 0.817936 5.811145 10.914694 23 6 0 2.013825 5.303034 10.398442 24 6 0 2.264768 5.363748 9.025176 25 6 0 1.323250 5.924377 8.178959 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176728 9.297960 1.963407 28 6 0 1.279843 9.738283 0.655705 29 6 0 0.315423 10.527906 0.056546 30 6 0 -0.796430 10.886770 0.807895 31 6 0 -0.896780 10.445723 2.113913 32 1 0 4.015579 11.841435 6.094854 33 1 0 0.838760 12.610020 3.519906 34 1 0 0.919196 7.979470 5.321640 35 1 0 -2.207799 8.972056 4.139023 36 1 0 -2.743533 7.004387 8.934276 37 1 0 -1.027654 6.783491 10.475230 38 1 0 0.628473 5.771606 11.980925 39 1 0 3.192449 4.969949 8.626578 40 1 0 1.512528 5.966328 7.113633 41 1 0 1.953108 8.681981 2.395785 42 1 0 0.435083 10.851228 -0.970229 43 1 0 -1.586106 11.502927 0.395117 44 1 0 -0.929092 11.081867 4.838018 45 1 0 -0.242565 10.104484 6.144842 46 1 0 -0.482472 6.499396 3.616564 47 1 0 -2.255744 6.510070 3.627330 48 1 0 -1.374962 7.425224 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914174 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649287 4.234056 4.798646 0.000000 5 N 5.479523 3.876184 5.597433 2.845146 0.000000 6 N 5.970066 5.179576 6.199130 3.086729 1.352415 7 N 7.663394 5.329618 5.656419 4.499094 2.188530 8 N 2.551466 5.245290 7.418375 2.767775 4.372233 9 N 9.342498 12.663211 13.171325 9.010969 10.137924 10 C 7.248525 5.844669 6.182431 4.066030 2.084225 11 C 6.630751 4.023473 5.252786 3.812412 1.343877 12 C 4.117076 2.997208 5.824928 2.421364 1.448713 13 C 4.044895 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994360 5.875190 2.438540 3.848910 15 C 3.698387 3.805329 5.595530 2.958521 5.056296 16 C 1.734964 4.217064 7.166450 2.939983 4.275579 17 C 1.718592 6.330213 9.533031 4.989464 5.950119 18 C 2.540229 6.337082 8.792239 4.087019 5.351449 19 C 8.188028 11.552839 12.274395 7.982238 9.146097 20 C 3.985085 7.619669 9.494324 4.760998 6.050212 21 C 4.700175 8.699635 10.843906 6.077267 7.035209 22 C 6.072747 9.922703 11.642657 6.961935 7.937293 23 C 6.758696 10.191702 11.229814 6.765848 7.979704 24 C 6.291634 9.292772 9.933285 5.614434 7.126028 25 C 4.977400 7.977488 8.994097 4.480363 6.111980 26 C 5.272506 2.370360 3.620481 2.359771 3.015003 27 C 6.427277 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670666 29 C 7.834295 3.614143 2.349607 4.947249 5.142536 30 C 6.921649 2.343918 3.605512 4.796239 4.704774 31 C 5.608286 1.357258 4.059555 3.682649 3.676433 32 H 8.034977 6.918922 6.829400 4.790681 3.126245 33 H 6.814283 3.423947 5.054573 4.302654 2.133599 34 H 4.124323 4.773495 5.744498 0.976916 3.230542 35 H 2.846439 2.277197 6.219658 3.354741 4.118793 36 H 2.454006 7.243086 10.611570 6.052376 6.878318 37 H 4.423930 8.705093 11.367151 6.577068 7.286636 38 H 6.769689 10.780657 12.688328 7.981417 8.782765 39 H 7.115333 9.735544 9.776755 5.801486 7.451383 40 H 4.919009 7.365035 7.989447 3.635225 5.619709 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865947 4.503254 2.590041 5.990109 6.109927 43 H 7.357144 2.554438 4.505876 5.762696 5.431494 44 H 4.185155 2.295238 6.140514 3.358886 2.074062 45 H 3.535614 3.823142 6.767167 2.724135 2.043197 46 H 4.195022 4.643159 5.469550 2.620237 5.177939 47 H 3.434879 4.389692 6.570520 3.938311 5.960682 48 H 4.593027 3.474048 4.882162 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426925 0.000000 9 N 9.144520 11.228507 7.628648 0.000000 10 C 1.317482 1.358406 5.731760 9.911926 0.000000 11 C 2.200812 1.319075 5.662717 11.307422 2.087384 12 C 2.438696 3.602768 3.364967 10.019703 3.476148 13 C 3.302529 4.417275 2.968437 10.002863 4.296658 14 C 4.614011 5.899768 2.476771 10.046217 5.732266 15 C 5.742558 6.936208 3.180533 10.374225 6.786779 16 C 4.724146 6.439219 1.300447 8.885830 5.993807 17 C 6.059973 8.063318 2.302774 7.749628 7.372327 18 C 5.255854 7.376203 1.381629 6.857402 6.558251 19 C 8.219239 10.361558 6.488547 1.157307 9.072157 20 C 5.629144 7.863269 2.467351 5.383864 6.848486 21 C 6.532318 8.778754 3.729627 4.825811 7.706462 22 C 7.247118 9.492261 4.874526 3.504984 8.312773 23 C 7.167484 9.375355 5.086740 2.591423 8.141082 24 C 6.351826 8.520981 4.254074 3.506079 7.329276 25 C 5.530191 7.726111 2.875811 4.827494 6.642024 26 C 4.028885 4.377161 4.428327 11.341602 4.662742 27 C 4.402962 4.488228 5.190649 11.520693 4.788671 28 C 5.485130 5.063763 6.536612 12.836571 5.635142 29 C 6.175033 5.519186 7.206666 13.918823 6.306761 30 C 5.915148 5.425258 6.682979 13.780663 6.211382 31 C 4.909175 4.872595 5.357295 12.556624 5.437316 32 H 2.098146 2.150840 6.352806 9.612509 1.081002 33 H 3.229708 2.145554 6.158297 12.254465 3.146472 34 H 3.240288 5.024771 1.926592 8.153873 4.379506 35 H 5.091815 6.134265 3.316792 10.937735 6.148445 36 H 6.934145 8.957840 3.345121 7.701200 8.231041 37 H 6.902308 9.100756 4.065608 5.629547 8.100331 38 H 8.074644 10.298550 5.830892 3.486539 9.107550 39 H 6.608435 8.666959 4.894244 3.488627 7.466174 40 H 5.124960 7.217446 2.531491 5.640640 6.215249 41 H 4.196921 4.556774 4.942401 10.723185 4.594483 42 H 7.120804 6.243621 8.279353 14.921386 7.130502 43 H 6.708265 6.092760 7.438249 14.686553 6.977192 44 H 3.264805 3.956935 4.075644 10.947789 4.120873 45 H 2.523657 4.182059 2.755775 9.192128 3.748615 46 H 5.638684 6.963330 3.005664 9.656884 6.667034 47 H 6.640035 7.924738 3.473648 10.551830 7.746004 48 H 6.091835 6.952064 4.187245 11.338779 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388750 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461466 2.976652 2.526551 1.506891 2.481696 17 C 7.237839 4.808638 4.825710 3.916772 4.665457 18 C 6.683510 4.390953 4.276059 3.673053 4.351097 19 C 10.353770 8.949644 8.925086 8.920534 9.277451 20 C 7.387538 5.362552 5.286355 4.937425 5.489193 21 C 8.365394 6.396213 6.523611 6.143408 6.775217 22 C 9.237258 7.470450 7.588002 7.340627 7.892495 23 C 9.237444 7.659373 7.622366 7.539140 7.942410 24 C 8.361364 6.822373 6.597999 6.600064 6.885388 25 C 7.393851 5.630896 5.346539 5.240360 5.574685 26 C 3.312231 2.515428 1.525467 2.537261 2.998426 27 C 3.733259 3.583270 2.536151 3.621076 3.663086 28 C 4.392401 4.718429 3.805988 4.763871 4.652939 29 C 4.696466 5.075808 4.348174 5.118547 5.093223 30 C 4.363305 4.385912 3.844229 4.417129 4.635798 31 C 3.673409 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222109 6.635887 7.636985 33 H 1.080384 2.861606 3.594195 4.875565 5.920573 34 H 4.389709 2.661074 1.930695 2.485964 3.081553 35 H 4.913537 2.739266 2.163947 1.091797 2.153539 36 H 8.161053 5.769755 5.885207 4.952577 5.662038 37 H 8.607004 6.548227 6.812041 6.305743 7.047741 38 H 10.069885 8.328731 8.547224 8.269710 8.869807 39 H 8.610259 7.278854 6.939963 7.076447 7.228412 40 H 6.852100 5.148907 4.634680 4.618812 4.803961 41 H 4.024890 3.829150 2.732846 3.865111 3.816753 42 H 5.526597 6.122713 5.430972 6.168525 6.056242 43 H 5.006312 5.062279 4.689683 5.088592 5.346708 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298488 1.089316 2.176824 2.736657 4.182305 46 H 6.074396 4.221435 2.782926 2.168995 1.091234 47 H 6.848076 4.711420 3.512070 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320252 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869708 6.254547 5.763085 10.292237 6.769296 27 C 4.877804 7.244399 6.563978 10.535791 7.381049 28 C 6.127380 8.531598 7.912613 11.871854 8.758440 29 C 6.575978 8.989108 8.555118 12.914870 9.551437 30 C 5.869776 8.217961 7.963217 12.726332 9.094280 31 C 4.530914 6.860415 6.611953 11.482049 7.765374 32 H 6.779009 7.973430 7.071315 8.866929 7.150485 33 H 5.740636 7.649369 7.230132 11.270879 8.083601 34 H 2.445986 4.195749 3.181164 7.097616 3.785462 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859236 5.066602 4.644428 2.672500 3.401540 39 H 6.184052 5.870719 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781194 6.924267 42 H 7.639222 10.054426 9.630718 13.933067 10.621334 43 H 6.510206 8.773483 8.659131 13.614188 9.865133 44 H 3.389483 5.162152 5.012136 9.861805 6.124742 45 H 2.567881 3.954263 3.546391 8.108507 4.479400 46 H 2.769444 4.792777 4.198934 8.597074 5.102485 47 H 2.685319 4.465105 4.391717 9.445842 5.586994 48 H 3.436883 5.698990 5.407389 10.257714 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029013 7.928262 6.721064 27 C 8.705566 9.613124 9.370698 8.156619 7.073586 28 C 10.085683 10.994664 10.729916 9.494982 8.434875 29 C 10.841098 11.849039 11.710622 10.531135 9.390516 30 C 10.317588 11.424339 11.447892 10.363320 9.135150 31 C 8.963808 10.093231 10.176065 9.142615 7.883901 32 H 7.917763 8.355848 8.079517 7.322060 6.826691 33 H 9.088050 10.045299 10.103816 9.211404 8.163292 34 H 5.109472 5.999512 5.842555 4.729561 3.542731 35 H 6.797257 8.065739 8.394294 7.543092 6.170716 36 H 2.929106 4.246168 5.260308 5.270962 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061023 8.686973 7.420016 6.437873 42 H 11.917882 12.915123 12.748395 11.548520 10.429302 43 H 11.041049 12.199890 12.307099 11.269280 10.008635 44 H 7.079171 8.231562 8.542481 7.773668 6.544818 45 H 5.410670 6.504530 6.799878 6.087498 4.905375 46 H 6.455634 7.444961 7.325070 6.171718 4.940316 47 H 6.781535 7.939879 8.095315 7.133430 5.819756 48 H 7.837391 8.942278 8.944823 7.837690 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621139 6.441416 7.202616 7.212403 33 H 3.159431 3.675141 4.079837 4.074793 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308966 8.319973 9.601900 10.029282 9.214238 37 H 8.332947 9.145107 10.510871 11.152286 10.504652 38 H 10.048690 10.634210 12.017463 12.841776 12.370604 39 H 8.152582 8.197113 9.483137 10.611956 10.585449 40 H 5.907097 6.143074 7.482421 8.487846 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128457 5.422337 46 H 3.319673 3.649361 4.728936 5.435004 5.218836 47 H 4.008402 4.724704 5.634917 5.958557 5.406876 48 H 2.672287 3.194731 3.928169 4.238160 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010012 4.969377 0.000000 35 H 2.826930 7.126644 4.785354 3.487393 0.000000 36 H 7.859430 8.783221 8.577375 5.236174 5.210872 37 H 9.129112 8.378824 9.263287 5.637383 6.806620 38 H 11.024141 9.108301 10.881037 7.021771 8.932119 39 H 9.440376 7.369158 9.486235 5.014730 8.081936 40 H 7.132107 6.466843 7.583369 2.759714 5.632365 41 H 3.363346 5.283848 4.234963 3.181685 4.520638 42 H 3.383818 7.982221 4.839175 6.933179 6.051493 43 H 2.132395 7.998779 4.107303 6.554534 4.561649 44 H 2.797583 5.158135 2.682904 3.643477 2.564174 45 H 4.097905 4.599054 3.786458 2.557936 3.027845 46 H 4.243008 7.410248 6.252578 2.657551 3.060027 47 H 4.430189 8.593115 6.840825 3.887167 2.515055 48 H 3.071196 7.888893 5.748347 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708741 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223420 8.818540 10.104447 7.357849 5.461407 42 H 11.090582 12.234566 13.913028 11.588409 9.506416 43 H 9.720789 11.144219 13.114242 11.544321 9.240883 44 H 6.057836 7.089704 9.035817 8.288295 6.108082 45 H 4.862755 5.513404 7.320683 6.657461 4.598178 46 H 5.800472 6.886162 8.469144 6.398788 4.061240 47 H 5.352193 6.962521 8.868291 7.552964 5.162348 48 H 6.692192 8.111070 9.929697 8.105347 5.719453 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510913 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490850 6.388977 6.052360 4.763451 4.409808 47 H 4.893703 6.871953 5.985335 4.911934 4.828102 48 H 3.557456 5.133452 4.547524 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713355217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000015 0.000007 -0.000010 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3003 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000453 0.000000090 2 9 0.000000330 0.000000909 0.000000527 3 9 -0.000000160 0.000000542 0.000000046 4 8 -0.000000081 0.000000007 -0.000000038 5 7 0.000000532 -0.000000060 0.000000354 6 7 0.000000537 -0.000000477 0.000000272 7 7 0.000000696 -0.000000320 0.000000538 8 7 -0.000000198 -0.000000020 -0.000000196 9 7 -0.000000460 -0.000001824 -0.000000906 10 6 0.000000690 -0.000000585 0.000000451 11 6 0.000000699 -0.000000025 0.000000587 12 6 0.000000369 0.000000150 0.000000353 13 6 0.000000068 0.000000259 0.000000136 14 6 -0.000000117 0.000000529 0.000000055 15 6 -0.000000416 0.000000676 -0.000000150 16 6 -0.000000076 0.000000288 0.000000024 17 6 -0.000000141 0.000000135 -0.000000036 18 6 -0.000000167 -0.000000165 -0.000000243 19 6 -0.000000548 -0.000001462 -0.000000895 20 6 -0.000000226 -0.000000504 -0.000000311 21 6 -0.000000193 -0.000000736 -0.000000311 22 6 -0.000000190 -0.000001017 -0.000000520 23 6 -0.000000301 -0.000001217 -0.000000621 24 6 -0.000000443 -0.000001028 -0.000000571 25 6 -0.000000334 -0.000000630 -0.000000508 26 6 0.000000071 0.000000536 0.000000210 27 6 -0.000000030 0.000000415 0.000000079 28 6 0.000000001 0.000000610 0.000000132 29 6 0.000000090 0.000000935 0.000000345 30 6 0.000000207 0.000001018 0.000000470 31 6 0.000000156 0.000000837 0.000000406 32 1 0.000000719 -0.000000850 0.000000360 33 1 0.000000723 0.000000219 0.000000683 34 1 -0.000000101 -0.000000089 -0.000000118 35 1 0.000000020 0.000000755 0.000000226 36 1 -0.000000102 0.000000042 -0.000000079 37 1 -0.000000059 -0.000000578 -0.000000223 38 1 -0.000000186 -0.000001168 -0.000000490 39 1 -0.000000549 -0.000001112 -0.000000775 40 1 -0.000000430 -0.000000525 -0.000000513 41 1 -0.000000147 0.000000197 -0.000000066 42 1 0.000000102 0.000001077 0.000000388 43 1 0.000000313 0.000001252 0.000000619 44 1 0.000000461 0.000000360 0.000000484 45 1 0.000000356 0.000000006 0.000000318 46 1 -0.000000519 0.000000482 -0.000000297 47 1 -0.000000513 0.000000837 -0.000000196 48 1 -0.000000399 0.000000870 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000020 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -6.18D-11 DEPred=-2.25D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.58286157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.126896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926581 6.672193 2 9 0 -1.993572 10.817253 2.821837 3 9 0 2.363527 9.382170 -0.058471 4 8 0 1.085028 8.419787 4.465495 5 7 0 1.126402 11.195080 5.090715 6 7 0 2.138385 10.916524 5.943547 7 7 0 2.709327 12.614124 4.570783 8 7 0 -0.491441 7.381732 6.489788 9 7 0 3.767691 4.254651 11.992280 10 6 0 3.059572 11.790685 5.592812 11 6 0 1.488269 12.206428 4.283105 12 6 0 -0.102282 10.427907 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350362 8.337803 4.372578 15 6 0 -1.366108 7.115850 3.443472 16 6 0 -1.476987 7.878975 5.802320 17 6 0 -2.193313 7.229880 8.033596 18 6 0 -0.873917 7.013862 7.765438 19 6 0 2.984737 4.723079 11.280298 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114419 6.372600 10.060451 22 6 0 0.817935 5.811141 10.914693 23 6 0 2.013824 5.303030 10.398441 24 6 0 2.264768 5.363747 9.025175 25 6 0 1.323250 5.924377 8.178958 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176730 9.297958 1.963408 28 6 0 1.279846 9.738282 0.655706 29 6 0 0.315426 10.527905 0.056546 30 6 0 -0.796428 10.886768 0.807895 31 6 0 -0.896779 10.445721 2.113913 32 1 0 4.015578 11.841441 6.094851 33 1 0 0.838753 12.610025 3.519908 34 1 0 0.919196 7.979469 5.321641 35 1 0 -2.207798 8.972055 4.139022 36 1 0 -2.743531 7.004400 8.934281 37 1 0 -1.027655 6.783487 10.475231 38 1 0 0.628473 5.771600 11.980924 39 1 0 3.192449 4.969949 8.626576 40 1 0 1.512528 5.966330 7.113632 41 1 0 1.953110 8.681981 2.395786 42 1 0 0.435086 10.851227 -0.970228 43 1 0 -1.586104 11.502924 0.395116 44 1 0 -0.929093 11.081866 4.838017 45 1 0 -0.242565 10.104485 6.144841 46 1 0 -0.482472 6.499393 3.616567 47 1 0 -2.255744 6.510069 3.627331 48 1 0 -1.374960 7.425221 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914171 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479518 3.876183 5.597431 2.845148 0.000000 6 N 5.970062 5.179575 6.199125 3.086729 1.352415 7 N 7.663388 5.329617 5.656421 4.499099 2.188530 8 N 2.551466 5.245289 7.418375 2.767775 4.372236 9 N 9.342498 12.663211 13.171322 9.010968 10.137928 10 C 7.248521 5.844667 6.182429 4.066033 2.084225 11 C 6.630745 4.023472 5.252789 3.812417 1.343877 12 C 4.117071 2.997208 5.824927 2.421364 1.448713 13 C 4.044893 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438541 3.848911 15 C 3.698390 3.805329 5.595533 2.958521 5.056297 16 C 1.734963 4.217063 7.166451 2.939983 4.275579 17 C 1.718592 6.330210 9.533031 4.989463 5.950115 18 C 2.540229 6.337081 8.792239 4.087018 5.351449 19 C 8.188028 11.552838 12.274393 7.982236 9.146101 20 C 3.985085 7.619669 9.494324 4.760997 6.050214 21 C 4.700175 8.699636 10.843906 6.077267 7.035213 22 C 6.072747 9.922704 11.642656 6.961935 7.937297 23 C 6.758697 10.191702 11.229812 6.765847 7.979707 24 C 6.291635 9.292770 9.933282 5.614432 7.126030 25 C 4.977400 7.977486 8.994095 4.480361 6.111981 26 C 5.272505 2.370360 3.620481 2.359772 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704772 31 C 5.608284 1.357258 4.059555 3.682649 3.676432 32 H 8.034973 6.918920 6.829397 4.790683 3.126245 33 H 6.814276 3.423945 5.054580 4.302659 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230544 35 H 2.846438 2.277196 6.219659 3.354741 4.118793 36 H 2.454006 7.243083 10.611570 6.052375 6.878313 37 H 4.423930 8.705096 11.367152 6.577069 7.286640 38 H 6.769689 10.780658 12.688328 7.981417 8.782771 39 H 7.115334 9.735542 9.776751 5.801483 7.451385 40 H 4.919009 7.365031 7.989445 3.635222 5.619708 41 H 6.570230 4.507461 2.584973 2.259647 3.776474 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431492 44 H 4.185149 2.295237 6.140513 3.358886 2.074062 45 H 3.535609 3.823142 6.767166 2.724135 2.043197 46 H 4.195025 4.643159 5.469554 2.620238 5.177940 47 H 3.434885 4.389691 6.570522 3.938312 5.960682 48 H 4.593030 3.474047 4.882163 3.364397 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144526 11.228514 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911934 0.000000 11 C 2.200812 1.319075 5.662720 11.307427 2.087384 12 C 2.438696 3.602768 3.364968 10.019705 3.476148 13 C 3.302529 4.417278 2.968437 10.002862 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180531 10.374221 6.786781 16 C 4.724147 6.439219 1.300447 8.885830 5.993809 17 C 6.059971 8.063314 2.302774 7.749629 7.372324 18 C 5.255855 7.376204 1.381629 6.857402 6.558252 19 C 8.219244 10.361565 6.488547 1.157307 9.072164 20 C 5.629148 7.863273 2.467351 5.383864 6.848490 21 C 6.532324 8.778759 3.729628 4.825811 7.706468 22 C 7.247125 9.492267 4.874527 3.504984 8.312780 23 C 7.167489 9.375361 5.086740 2.591423 8.141088 24 C 6.351829 8.520986 4.254073 3.506079 7.329281 25 C 5.530193 7.726114 2.875810 4.827494 6.642028 26 C 4.028882 4.377163 4.428327 11.341601 4.662741 27 C 4.402959 4.488231 5.190649 11.520691 4.788670 28 C 5.485126 5.063765 6.536612 12.836569 5.635140 29 C 6.175029 5.519186 7.206666 13.918821 6.306758 30 C 5.915145 5.425257 6.682979 13.780662 6.211380 31 C 4.909173 4.872595 5.357295 12.556623 5.437314 32 H 2.098146 2.150840 6.352811 9.612518 1.081002 33 H 3.229708 2.145554 6.158299 12.254470 3.146472 34 H 3.240290 5.024776 1.926592 8.153872 4.379510 35 H 5.091815 6.134265 3.316792 10.937735 6.148445 36 H 6.934141 8.957833 3.345121 7.701201 8.231036 37 H 6.902315 9.100761 4.065609 5.629547 8.100337 38 H 8.074651 10.298557 5.830892 3.486539 9.107558 39 H 6.608438 8.666965 4.894242 3.488627 7.466179 40 H 5.124959 7.217449 2.531489 5.640639 6.215251 41 H 4.196917 4.556778 4.942401 10.723183 4.594483 42 H 7.120800 6.243620 8.279353 14.921384 7.130499 43 H 6.708262 6.092758 7.438249 14.686552 6.977189 44 H 3.264806 3.956934 4.075644 10.947791 4.120872 45 H 2.523658 4.182059 2.755777 9.192130 3.748616 46 H 5.638685 6.963335 3.005661 9.656880 6.667037 47 H 6.640035 7.924741 3.473647 10.551828 7.746006 48 H 6.091833 6.952067 4.187243 11.338775 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976651 2.526551 1.506891 2.481697 17 C 7.237835 4.808634 4.825708 3.916772 4.665459 18 C 6.683510 4.390952 4.276059 3.673053 4.351097 19 C 10.353775 8.949646 8.925086 8.920533 9.277448 20 C 7.387540 5.362552 5.286355 4.937425 5.489191 21 C 8.365398 6.396215 6.523612 6.143409 6.775216 22 C 9.237262 7.470452 7.588002 7.340627 7.892494 23 C 9.237448 7.659374 7.622366 7.539139 7.942408 24 C 8.361368 6.822373 6.597998 6.600063 6.885385 25 C 7.393854 5.630895 5.346537 5.240359 5.574682 26 C 3.312233 2.515428 1.525467 2.537261 2.998426 27 C 3.733263 3.583270 2.536151 3.621076 3.663088 28 C 4.392403 4.718429 3.805988 4.763872 4.652941 29 C 4.696467 5.075807 4.348174 5.118547 5.093225 30 C 4.363305 4.385911 3.844229 4.417129 4.635798 31 C 3.673409 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389713 2.661075 1.930695 2.485965 3.081553 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161046 5.769750 5.885205 4.952577 5.662040 37 H 8.607008 6.548230 6.812043 6.305744 7.047741 38 H 10.069890 8.328734 8.547225 8.269710 8.869805 39 H 8.610262 7.278854 6.939961 7.076445 7.228409 40 H 6.852101 5.148904 4.634677 4.618810 4.803958 41 H 4.024895 3.829150 2.732846 3.865112 3.816755 42 H 5.526597 6.122712 5.430972 6.168525 6.056244 43 H 5.006311 5.062278 4.689683 5.088592 5.346709 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074400 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771832 2.452055 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292236 6.769296 27 C 4.877804 7.244399 6.563977 10.535790 7.381049 28 C 6.127380 8.531598 7.912613 11.871852 8.758439 29 C 6.575978 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860414 6.611952 11.482048 7.765374 32 H 6.779011 7.973428 7.071318 8.866938 7.150491 33 H 5.740635 7.649363 7.230131 11.270884 8.083603 34 H 2.445986 4.195748 3.181163 7.097615 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639222 10.054426 9.630717 13.933066 10.621334 43 H 6.510206 8.773482 8.659130 13.614187 9.865132 44 H 3.389481 5.162148 5.012134 9.861806 6.124743 45 H 2.567881 3.954258 3.546390 8.108510 4.479401 46 H 2.769444 4.792779 4.198933 8.597069 5.102482 47 H 2.685320 4.465109 4.391718 9.445840 5.586994 48 H 3.436883 5.698992 5.407388 10.257711 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033784 9.073299 9.029012 7.928261 6.721062 27 C 8.705567 9.613124 9.370697 8.156617 7.073584 28 C 10.085683 10.994663 10.729914 9.494980 8.434873 29 C 10.841099 11.849039 11.710621 10.531133 9.390514 30 C 10.317589 11.424340 11.447891 10.363319 9.135148 31 C 8.963809 10.093231 10.176064 9.142614 7.883899 32 H 7.917770 8.355856 8.079525 7.322067 6.826696 33 H 9.088052 10.045303 10.103820 9.211407 8.163294 34 H 5.109472 5.999512 5.842554 4.729559 3.542729 35 H 6.797258 8.065740 8.394294 7.543091 6.170715 36 H 2.929105 4.246168 5.260309 5.270964 4.275005 37 H 1.083914 2.131851 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267708 9.061022 8.686971 7.420013 6.437870 42 H 11.917883 12.915123 12.748393 11.548517 10.429300 43 H 11.041050 12.199890 12.307099 11.269278 10.008633 44 H 7.079173 8.231564 8.542483 7.773668 6.544817 45 H 5.410673 6.504533 6.799880 6.087498 4.905375 46 H 6.455631 7.444958 7.325066 6.171714 4.940313 47 H 6.781534 7.939878 8.095313 7.133428 5.819755 48 H 7.837390 8.942276 8.944820 7.837687 6.554642 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621137 6.441413 7.202612 7.212400 33 H 3.159436 3.675147 4.079844 4.074797 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308964 8.319972 9.601900 10.029281 9.214236 37 H 8.332948 9.145108 10.510872 11.152287 10.504654 38 H 10.048690 10.634210 12.017463 12.841776 12.370605 39 H 8.152580 8.197110 9.483134 10.611953 10.585446 40 H 5.907094 6.143071 7.482417 8.487843 8.324921 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649363 4.728939 5.435006 5.218837 47 H 4.008403 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194732 3.928171 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475118 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010016 4.969382 0.000000 35 H 2.826930 7.126644 4.785353 3.487393 0.000000 36 H 7.859428 8.783216 8.577367 5.236173 5.210872 37 H 9.129114 8.378832 9.263289 5.637384 6.806623 38 H 11.024142 9.108310 10.881041 7.021771 8.932120 39 H 9.440374 7.369165 9.486238 5.014727 8.081935 40 H 7.132103 6.466846 7.583370 2.759711 5.632363 41 H 3.363347 5.283847 4.234970 3.181685 4.520638 42 H 3.383818 7.982217 4.839178 6.933179 6.051493 43 H 2.132396 7.998776 4.107303 6.554534 4.561648 44 H 2.797582 5.158135 2.682901 3.643477 2.564173 45 H 4.097905 4.599054 3.786457 2.557937 3.027845 46 H 4.243009 7.410251 6.252583 2.657551 3.060027 47 H 4.430189 8.593117 6.840827 3.887167 2.515055 48 H 3.071196 7.888893 5.748350 3.758135 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708740 2.456376 0.000000 39 H 6.282478 4.951335 4.297472 0.000000 40 H 4.744090 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818540 10.104447 7.357845 5.461404 42 H 11.090581 12.234568 13.913028 11.588405 9.506413 43 H 9.720787 11.144221 13.114244 11.544318 9.240880 44 H 6.057830 7.089708 9.035821 8.288294 6.108080 45 H 4.862749 5.513408 7.320687 6.657461 4.598177 46 H 5.800474 6.886160 8.469141 6.398784 4.061237 47 H 5.352198 6.962521 8.868290 7.552962 5.162347 48 H 6.692195 8.111070 9.929695 8.105343 5.719449 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490853 6.388979 6.052361 4.763451 4.409808 47 H 4.893705 6.871955 5.985335 4.911933 4.828102 48 H 3.557457 5.133454 4.547525 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713575137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000005 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1637 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000420 0.000000096 2 9 0.000000336 0.000000926 0.000000516 3 9 -0.000000155 0.000000519 0.000000036 4 8 -0.000000063 0.000000006 -0.000000082 5 7 0.000000513 0.000000005 0.000000294 6 7 0.000000524 -0.000000468 0.000000518 7 7 0.000000716 -0.000000407 0.000000473 8 7 -0.000000161 0.000000062 -0.000000146 9 7 -0.000000425 -0.000001832 -0.000000853 10 6 0.000000668 -0.000000553 0.000000343 11 6 0.000000729 0.000000014 0.000000549 12 6 0.000000305 0.000000142 0.000000367 13 6 0.000000047 0.000000227 0.000000169 14 6 -0.000000106 0.000000540 0.000000038 15 6 -0.000000419 0.000000691 -0.000000150 16 6 -0.000000001 0.000000290 0.000000063 17 6 -0.000000136 0.000000032 -0.000000090 18 6 -0.000000202 -0.000000104 -0.000000225 19 6 -0.000000626 -0.000001426 -0.000000994 20 6 -0.000000238 -0.000000510 -0.000000336 21 6 -0.000000167 -0.000000692 -0.000000270 22 6 -0.000000146 -0.000001053 -0.000000516 23 6 -0.000000296 -0.000001218 -0.000000580 24 6 -0.000000434 -0.000001021 -0.000000533 25 6 -0.000000335 -0.000000687 -0.000000529 26 6 0.000000089 0.000000516 0.000000218 27 6 -0.000000007 0.000000413 0.000000067 28 6 -0.000000040 0.000000660 0.000000109 29 6 0.000000098 0.000000906 0.000000368 30 6 0.000000228 0.000001022 0.000000465 31 6 0.000000123 0.000000870 0.000000364 32 1 0.000000700 -0.000000868 0.000000360 33 1 0.000000747 0.000000200 0.000000698 34 1 -0.000000145 -0.000000085 -0.000000140 35 1 0.000000032 0.000000754 0.000000230 36 1 -0.000000117 0.000000017 -0.000000090 37 1 -0.000000056 -0.000000565 -0.000000225 38 1 -0.000000183 -0.000001141 -0.000000505 39 1 -0.000000564 -0.000001124 -0.000000785 40 1 -0.000000436 -0.000000539 -0.000000509 41 1 -0.000000146 0.000000186 -0.000000060 42 1 0.000000098 0.000001073 0.000000396 43 1 0.000000317 0.000001248 0.000000623 44 1 0.000000489 0.000000368 0.000000522 45 1 0.000000362 -0.000000011 0.000000310 46 1 -0.000000498 0.000000478 -0.000000292 47 1 -0.000000507 0.000000844 -0.000000187 48 1 -0.000000403 0.000000877 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000034 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -2.27D-12 DEPred=-1.13D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.23596466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 -0.00000 -0.00000 3.11354 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00000 -0.00000 -0.84484 D7 -2.94322 -0.00000 0.00000 -0.00000 -0.00000 -2.94323 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00001 -0.00001 3.11735 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 -0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00001 0.00001 -3.11522 D13 0.03498 0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56402 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54647 D18 -0.59596 -0.00000 0.00000 -0.00001 -0.00001 -0.59598 D19 -2.63599 -0.00000 0.00000 -0.00002 -0.00002 -2.63601 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 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0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 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=-9.307978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977377 7.926557 6.672184 2 9 0 -1.993574 10.817256 2.821838 3 9 0 2.363527 9.382178 -0.058469 4 8 0 1.085025 8.419787 4.465493 5 7 0 1.126400 11.195075 5.090721 6 7 0 2.138376 10.916519 5.943563 7 7 0 2.709337 12.614104 4.570788 8 7 0 -0.491440 7.381733 6.489786 9 7 0 3.767698 4.254673 11.992285 10 6 0 3.059571 11.790672 5.592826 11 6 0 1.488278 12.206414 4.283106 12 6 0 -0.102286 10.427905 5.114150 13 6 0 -0.055357 9.191507 4.177612 14 6 0 -1.350365 8.337803 4.372576 15 6 0 -1.366112 7.115853 3.443465 16 6 0 -1.476988 7.878968 5.802316 17 6 0 -2.193316 7.229860 8.033587 18 6 0 -0.873917 7.013856 7.765434 19 6 0 2.984743 4.723095 11.280301 20 6 0 0.121513 6.431386 8.682718 21 6 0 -0.114409 6.372622 10.060451 22 6 0 0.817947 5.811168 10.914695 23 6 0 2.013829 5.303041 10.398442 24 6 0 2.264764 5.363736 9.025174 25 6 0 1.323245 5.924362 8.178955 26 6 0 0.067492 9.650295 2.727966 27 6 0 1.176728 9.297963 1.963408 28 6 0 1.279845 9.738289 0.655707 29 6 0 0.315426 10.527913 0.056549 30 6 0 -0.796428 10.886775 0.807896 31 6 0 -0.896780 10.445726 2.113914 32 1 0 4.015574 11.841426 6.094871 33 1 0 0.838771 12.610009 3.519902 34 1 0 0.919194 7.979469 5.321639 35 1 0 -2.207801 8.972056 4.139024 36 1 0 -2.743535 7.004370 8.934270 37 1 0 -1.027639 6.783523 10.475230 38 1 0 0.628491 5.771644 11.980928 39 1 0 3.192439 4.969925 8.626575 40 1 0 1.512516 5.966299 7.113627 41 1 0 1.953108 8.681984 2.395786 42 1 0 0.435087 10.851237 -0.970225 43 1 0 -1.586104 11.502932 0.395118 44 1 0 -0.929095 11.081866 4.838018 45 1 0 -0.242572 10.104481 6.144842 46 1 0 -0.482474 6.499398 3.616554 47 1 0 -2.255746 6.510070 3.627324 48 1 0 -1.374970 7.425229 2.397044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914180 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649287 4.234056 4.798645 0.000000 5 N 5.479528 3.876186 5.597432 2.845145 0.000000 6 N 5.970066 5.179578 6.199136 3.086732 1.352416 7 N 7.663399 5.329622 5.656409 4.499086 2.188530 8 N 2.551467 5.245290 7.418374 2.767772 4.372228 9 N 9.342497 12.663209 13.171321 9.010966 10.137910 10 C 7.248527 5.844672 6.182431 4.066027 2.084225 11 C 6.630758 4.023476 5.252775 3.812404 1.343877 12 C 4.117081 2.997209 5.824927 2.421364 1.448713 13 C 4.044897 2.870169 4.881776 1.406733 2.498920 14 C 2.846838 2.994361 5.875192 2.438540 3.848910 15 C 3.698384 3.805327 5.595532 2.958523 5.056296 16 C 1.734964 4.217066 7.166450 2.939982 4.275578 17 C 1.718592 6.330216 9.533031 4.989464 5.950119 18 C 2.540229 6.337083 8.792238 4.087017 5.351444 19 C 8.188027 11.552836 12.274391 7.982234 9.146084 20 C 3.985085 7.619669 9.494322 4.760996 6.050204 21 C 4.700176 8.699629 10.843899 6.077259 7.035188 22 C 6.072747 9.922697 11.642649 6.961928 7.937271 23 C 6.758696 10.191701 11.229810 6.765846 7.979693 24 C 6.291633 9.292776 9.933287 5.614439 7.126030 25 C 4.977398 7.977494 8.994100 4.480368 6.111985 26 C 5.272509 2.370360 3.620481 2.359771 3.015003 27 C 6.427278 3.618835 2.345969 2.653305 3.658095 28 C 7.589750 4.070819 1.345819 4.036195 4.670666 29 C 7.834298 3.614143 2.349607 4.947248 5.142536 30 C 6.921654 2.343918 3.605512 4.796239 4.704775 31 C 5.608290 1.357258 4.059555 3.682649 3.676434 32 H 8.034977 6.918925 6.829403 4.790679 3.126245 33 H 6.814293 3.423950 5.054554 4.302644 2.133598 34 H 4.124322 4.773495 5.744498 0.976916 3.230539 35 H 2.846439 2.277199 6.219661 3.354741 4.118791 36 H 2.454006 7.243091 10.611570 6.052376 6.878320 37 H 4.423932 8.705082 11.367139 6.577055 7.286606 38 H 6.769690 10.780647 12.688317 7.981406 8.782736 39 H 7.115332 9.735552 9.776761 5.801495 7.451394 40 H 4.919007 7.365047 7.989457 3.635240 5.619728 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865951 4.503254 2.590041 5.990108 6.109927 43 H 7.357150 2.554438 4.505876 5.762696 5.431496 44 H 4.185164 2.295238 6.140512 3.358887 2.074062 45 H 3.535619 3.823142 6.767167 2.724137 2.043196 46 H 4.195020 4.643156 5.469547 2.620238 5.177937 47 H 3.434873 4.389692 6.570523 3.938312 5.960681 48 H 4.593023 3.474043 4.882167 3.364402 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439483 6.426916 0.000000 9 N 9.144503 11.228484 7.628647 0.000000 10 C 1.317482 1.358406 5.731751 9.911902 0.000000 11 C 2.200813 1.319075 5.662710 11.307405 2.087384 12 C 2.438696 3.602768 3.364964 10.019697 3.476148 13 C 3.302531 4.417272 2.968435 10.002860 4.296657 14 C 4.614011 5.899765 2.476772 10.046218 5.732264 15 C 5.742560 6.936203 3.180537 10.374232 6.786778 16 C 4.724143 6.439216 1.300447 8.885830 5.993804 17 C 6.059968 8.063317 2.302774 7.749627 7.372323 18 C 5.255845 7.376195 1.381629 6.857402 6.558241 19 C 8.219222 10.361536 6.488546 1.157307 9.072134 20 C 5.629131 7.863256 2.467351 5.383863 6.848471 21 C 6.532289 8.778727 3.729625 4.825810 7.706431 22 C 7.247089 9.492232 4.874525 3.504983 8.312740 23 C 7.167468 9.375336 5.086740 2.591422 8.141061 24 C 6.351826 8.520976 4.254076 3.506078 7.329272 25 C 5.530194 7.726110 2.875814 4.827494 6.642024 26 C 4.028889 4.377158 4.428325 11.341599 4.662743 27 C 4.402968 4.488220 5.190647 11.520689 4.788671 28 C 5.485136 5.063755 6.536611 12.836567 5.635143 29 C 6.175039 5.519182 7.206666 13.918819 6.306763 30 C 5.915153 5.425257 6.682979 13.780659 6.211386 31 C 4.909179 4.872596 5.357295 12.556621 5.437318 32 H 2.098146 2.150840 6.352795 9.612480 1.081002 33 H 3.229708 2.145553 6.158291 12.254450 3.146471 34 H 3.240287 5.024762 1.926589 8.153871 4.379501 35 H 5.091813 6.134264 3.316791 10.937733 6.148443 36 H 6.934140 8.957841 3.345121 7.701198 8.231037 37 H 6.902269 9.100720 4.065603 5.629546 8.100290 38 H 8.074606 10.298512 5.830889 3.486539 9.107507 39 H 6.608448 8.666964 4.894246 3.488627 7.466182 40 H 5.124981 7.217460 2.531496 5.640639 6.215266 41 H 4.196927 4.556763 4.942398 10.723181 4.594482 42 H 7.120809 6.243616 8.279353 14.921382 7.130505 43 H 6.708269 6.092761 7.438249 14.686550 6.977196 44 H 3.264804 3.956937 4.075643 10.947784 4.120873 45 H 2.523655 4.182060 2.755772 9.192122 3.748614 46 H 5.638687 6.963322 3.005671 9.656895 6.667032 47 H 6.640035 7.924734 3.473652 10.551837 7.746002 48 H 6.091839 6.952062 4.187249 11.338788 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388746 1.551769 0.000000 14 C 4.799173 2.544831 1.563288 0.000000 15 C 5.896300 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976653 2.526551 1.506891 2.481697 17 C 7.237841 4.808640 4.825710 3.916773 4.665457 18 C 6.683505 4.390951 4.276058 3.673053 4.351100 19 C 10.353754 8.949638 8.925083 8.920534 9.277458 20 C 7.387529 5.362548 5.286353 4.937426 5.489198 21 C 8.365373 6.396199 6.523603 6.143406 6.775224 22 C 9.237235 7.470436 7.587994 7.340626 7.892503 23 C 9.237429 7.659368 7.622364 7.539141 7.942417 24 C 8.361363 6.822378 6.598003 6.600068 6.885394 25 C 7.393853 5.630903 5.346544 5.240364 5.574689 26 C 3.312226 2.515428 1.525467 2.537261 2.998425 27 C 3.733250 3.583270 2.536151 3.621077 3.663087 28 C 4.392391 4.718429 3.805988 4.763872 4.652940 29 C 4.696460 5.075807 4.348174 5.118548 5.093223 30 C 4.363303 4.385911 3.844229 4.417131 4.635797 31 C 3.673408 3.103701 2.557324 3.122600 3.616079 32 H 3.130963 4.462804 5.222109 6.635885 7.636985 33 H 1.080384 2.861606 3.594189 4.875563 5.920566 34 H 4.389701 2.661074 1.930695 2.485965 3.081557 35 H 4.913536 2.739263 2.163947 1.091797 2.153540 36 H 8.161057 5.769758 5.885208 4.952577 5.662037 37 H 8.606974 6.548205 6.812028 6.305738 7.047747 38 H 10.069854 8.328711 8.547213 8.269707 8.869815 39 H 8.610265 7.278866 6.939971 7.076452 7.228418 40 H 6.852115 5.148925 4.634693 4.618818 4.803964 41 H 4.024879 3.829150 2.732846 3.865112 3.816754 42 H 5.526590 6.122712 5.430973 6.168526 6.056243 43 H 5.006312 5.062278 4.689683 5.088594 5.346707 44 H 2.723275 1.089737 2.184722 2.814958 4.226704 45 H 3.298489 1.089316 2.176825 2.736656 4.182305 46 H 6.074388 4.221435 2.782924 2.168994 1.091234 47 H 6.848073 4.711420 3.512070 2.171571 1.091891 48 H 5.883464 4.244815 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717776 3.027357 2.501027 3.716680 1.399021 22 C 5.973185 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434115 2.792442 24 C 5.542013 4.933573 3.763131 2.452425 2.418817 25 C 4.160553 3.753886 2.487070 3.717790 1.398217 26 C 3.869709 6.254548 5.763084 10.292234 6.769295 27 C 4.877804 7.244399 6.563977 10.535788 7.381047 28 C 6.127380 8.531599 7.912612 11.871850 8.758438 29 C 6.575979 8.989109 8.555118 12.914866 9.551436 30 C 5.869778 8.217964 7.963217 12.726329 9.094279 31 C 4.530916 6.860418 6.611954 11.482046 7.765374 32 H 6.779004 7.973424 7.071304 8.866901 7.150468 33 H 5.740636 7.649373 7.230129 11.270865 8.083595 34 H 2.445985 4.195748 3.181162 7.097613 3.785460 35 H 2.120253 4.266507 4.331817 9.798674 5.703145 36 H 3.489728 1.079267 2.204936 6.597063 2.932591 37 H 4.820585 2.742197 2.723909 4.581779 2.158159 38 H 6.859234 5.066605 4.644428 2.672500 3.401540 39 H 6.184053 5.870715 4.631897 2.673261 3.401412 40 H 3.783514 4.021953 2.686502 4.590662 2.147846 41 H 4.900494 7.147468 6.293475 9.781190 6.924264 42 H 7.639224 10.054428 9.630718 13.933063 10.621333 43 H 6.510208 8.773486 8.659132 13.614185 9.865133 44 H 3.389486 5.162158 5.012136 9.861800 6.124741 45 H 2.567881 3.954265 3.546389 8.108502 4.479397 46 H 2.769446 4.792780 4.198940 8.597084 5.102494 47 H 2.685319 4.465103 4.391719 9.445848 5.586999 48 H 3.436883 5.698989 5.407392 10.257722 6.537345 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033776 9.073291 9.029011 7.928266 6.721069 27 C 8.705559 9.613116 9.370695 8.156623 7.073590 28 C 10.085676 10.994656 10.729913 9.494985 8.434879 29 C 10.841091 11.849032 11.710620 10.531138 9.390520 30 C 10.317581 11.424333 11.447890 10.363324 9.135155 31 C 8.963801 10.093224 10.176063 9.142620 7.883906 32 H 7.917727 8.355809 8.079492 7.322054 6.826689 33 H 9.088032 10.045280 10.103804 9.211403 8.163294 34 H 5.109465 5.999505 5.842553 4.729565 3.542736 35 H 6.797253 8.065736 8.394292 7.543094 6.170719 36 H 2.929111 4.246171 5.260307 5.270958 4.274999 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267700 9.061014 8.686969 7.420018 6.437876 42 H 11.917875 12.915116 12.748392 11.548523 10.429306 43 H 11.041043 12.199883 12.307098 11.269284 10.008640 44 H 7.079159 8.231550 8.542478 7.773674 6.544826 45 H 5.410655 6.504517 6.799873 6.087504 4.905384 46 H 6.455645 7.444973 7.325080 6.171727 4.940323 47 H 6.781543 7.939888 8.095321 7.133433 5.819757 48 H 7.837397 8.942285 8.944831 7.837698 6.554652 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374753 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441420 7.202620 7.212407 33 H 3.159421 3.675124 4.079820 4.074779 3.605327 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036652 4.988415 5.045193 4.093230 36 H 7.308967 8.319973 9.601901 10.029284 9.214241 37 H 8.332934 9.145095 10.510859 11.152274 10.504641 38 H 10.048679 10.634199 12.017452 12.841764 12.370593 39 H 8.152590 8.197121 9.483145 10.611964 10.585457 40 H 5.907109 6.143085 7.482431 8.487856 8.324935 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319669 3.649357 4.728932 5.434999 5.218831 47 H 4.008403 4.724706 5.634919 5.958559 5.406878 48 H 2.672288 3.194735 3.928173 4.238161 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110155 4.160921 0.000000 34 H 4.435052 5.010007 4.969369 0.000000 35 H 2.826933 7.126641 4.785354 3.487392 0.000000 36 H 7.859434 8.783214 8.577382 5.236173 5.210872 37 H 9.129100 8.378779 9.263262 5.637371 6.806613 38 H 11.024131 9.108251 10.881011 7.021761 8.932113 39 H 9.440385 7.369165 9.486240 5.014738 8.081940 40 H 7.132118 6.466860 7.583382 2.759730 5.632371 41 H 3.363347 5.283850 4.234946 3.181685 4.520639 42 H 3.383818 7.982226 4.839161 6.933179 6.051496 43 H 2.132395 7.998784 4.107299 6.554534 4.561652 44 H 2.797582 5.158135 2.682909 3.643478 2.564173 45 H 4.097904 4.599052 3.786461 2.557936 3.027841 46 H 4.243004 7.410246 6.252567 2.657555 3.060027 47 H 4.430190 8.593113 6.840821 3.887169 2.515057 48 H 3.071193 7.888896 5.748339 3.758141 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282470 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818527 10.104436 7.357856 5.461418 42 H 11.090584 12.234555 13.913017 11.588416 9.506427 43 H 9.720794 11.144208 13.114232 11.544329 9.240894 44 H 6.057842 7.089685 9.035800 8.288306 6.108100 45 H 4.862758 5.513380 7.320664 6.657474 4.598198 46 H 5.800474 6.886173 8.469157 6.398795 4.061244 47 H 5.352191 6.962531 8.868302 7.552964 5.162344 48 H 6.692191 8.111074 9.929704 8.105356 5.719459 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571644 7.186171 6.067954 1.770419 0.000000 46 H 3.490847 6.388972 6.052355 4.763451 4.409809 47 H 4.893705 6.871956 5.985336 4.911935 4.828101 48 H 3.557462 5.133453 4.547521 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716239021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000030 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2266 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2804 2685. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000000502 0.000000033 2 9 0.000000288 0.000000886 0.000000531 3 9 -0.000000156 0.000000551 0.000000012 4 8 -0.000000143 0.000000039 -0.000000025 5 7 0.000000424 -0.000000345 0.000000643 6 7 0.000000527 -0.000000305 -0.000000111 7 7 0.000000954 -0.000000207 0.000000653 8 7 -0.000000199 -0.000000100 -0.000000064 9 7 -0.000000613 -0.000001752 -0.000001061 10 6 0.000000651 -0.000000653 0.000000584 11 6 0.000000663 -0.000000148 0.000000619 12 6 0.000000426 0.000000154 0.000000362 13 6 0.000000181 0.000000466 0.000000079 14 6 -0.000000046 0.000000495 0.000000157 15 6 -0.000000368 0.000000673 -0.000000129 16 6 -0.000000454 0.000000415 -0.000000201 17 6 -0.000000052 0.000000142 -0.000000053 18 6 -0.000000104 -0.000000271 -0.000000076 19 6 -0.000000055 -0.000001725 -0.000000422 20 6 -0.000000239 -0.000000486 -0.000000366 21 6 -0.000000164 -0.000000661 -0.000000477 22 6 -0.000000402 -0.000000955 -0.000000461 23 6 -0.000000480 -0.000001132 -0.000000734 24 6 -0.000000481 -0.000000929 -0.000000903 25 6 -0.000000427 -0.000000658 -0.000000450 26 6 0.000000042 0.000000533 0.000000140 27 6 -0.000000148 0.000000454 0.000000122 28 6 0.000000023 0.000000535 0.000000256 29 6 0.000000093 0.000000965 0.000000256 30 6 0.000000182 0.000001036 0.000000463 31 6 0.000000323 0.000000709 0.000000540 32 1 0.000000720 -0.000000810 0.000000328 33 1 0.000000643 0.000000274 0.000000551 34 1 -0.000000067 -0.000000109 -0.000000081 35 1 -0.000000031 0.000000721 0.000000203 36 1 -0.000000084 0.000000032 -0.000000074 37 1 -0.000000079 -0.000000594 -0.000000195 38 1 -0.000000176 -0.000001204 -0.000000444 39 1 -0.000000485 -0.000001131 -0.000000758 40 1 -0.000000406 -0.000000512 -0.000000490 41 1 -0.000000163 0.000000221 -0.000000081 42 1 0.000000101 0.000001081 0.000000376 43 1 0.000000287 0.000001273 0.000000602 44 1 0.000000482 0.000000337 0.000000470 45 1 0.000000364 0.000000047 0.000000273 46 1 -0.000000559 0.000000486 -0.000000314 47 1 -0.000000529 0.000000816 -0.000000210 48 1 -0.000000392 0.000000845 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000059 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 2.18D-11 DEPred=-9.31D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.74405448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.314519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926587 6.672194 2 9 0 -1.993575 10.817249 2.821835 3 9 0 2.363527 9.382172 -0.058471 4 8 0 1.085028 8.419791 4.465496 5 7 0 1.126399 11.195081 5.090717 6 7 0 2.138377 10.916526 5.943557 7 7 0 2.709329 12.614121 4.570792 8 7 0 -0.491442 7.381731 6.489787 9 7 0 3.767693 4.254648 11.992275 10 6 0 3.059567 11.790685 5.592825 11 6 0 1.488273 12.206425 4.283106 12 6 0 -0.102286 10.427909 5.114146 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350362 8.337802 4.372577 15 6 0 -1.366104 7.115847 3.443473 16 6 0 -1.476987 7.878975 5.802319 17 6 0 -2.193311 7.229886 8.033597 18 6 0 -0.873916 7.013864 7.765438 19 6 0 2.984738 4.723076 11.280294 20 6 0 0.121512 6.431387 8.682719 21 6 0 -0.114414 6.372608 10.060450 22 6 0 0.817940 5.811147 10.914692 23 6 0 2.013825 5.303029 10.398438 24 6 0 2.264764 5.363738 9.025171 25 6 0 1.323246 5.924370 8.178955 26 6 0 0.067494 9.650292 2.727965 27 6 0 1.176730 9.297960 1.963407 28 6 0 1.279845 9.738283 0.655705 29 6 0 0.315424 10.527904 0.056545 30 6 0 -0.796430 10.886765 0.807893 31 6 0 -0.896781 10.445719 2.113911 32 1 0 4.015570 11.841443 6.094870 33 1 0 0.838763 12.610020 3.519904 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207799 8.972052 4.139019 36 1 0 -2.743529 7.004408 8.934284 37 1 0 -1.027646 6.783501 10.475232 38 1 0 0.628481 5.771612 11.980924 39 1 0 3.192442 4.969934 8.626571 40 1 0 1.512521 5.966318 7.113628 41 1 0 1.953111 8.681984 2.395787 42 1 0 0.435084 10.851225 -0.970230 43 1 0 -1.586107 11.502920 0.395113 44 1 0 -0.929095 11.081868 4.838010 45 1 0 -0.242573 10.104488 6.144839 46 1 0 -0.482468 6.499392 3.616570 47 1 0 -2.255740 6.510066 3.627330 48 1 0 -1.374955 7.425217 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234055 4.798648 0.000000 5 N 5.479511 3.876186 5.597434 2.845145 0.000000 6 N 5.970051 5.179578 6.199135 3.086729 1.352415 7 N 7.663381 5.329625 5.656426 4.499095 2.188530 8 N 2.551466 5.245289 7.418375 2.767775 4.372235 9 N 9.342498 12.663211 13.171321 9.010966 10.137926 10 C 7.248510 5.844673 6.182440 4.066031 2.084225 11 C 6.630741 4.023479 5.252787 3.812411 1.343877 12 C 4.117066 2.997207 5.824927 2.421364 1.448713 13 C 4.044891 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875191 2.438541 3.848911 15 C 3.698394 3.805329 5.595533 2.958521 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275576 17 C 1.718592 6.330207 9.533031 4.989462 5.950108 18 C 2.540229 6.337079 8.792239 4.087017 5.351445 19 C 8.188028 11.552838 12.274392 7.982235 9.146099 20 C 3.985085 7.619668 9.494323 4.760996 6.050211 21 C 4.700175 8.699634 10.843904 6.077263 7.035205 22 C 6.072747 9.922702 11.642653 6.961931 7.937290 23 C 6.758697 10.191702 11.229811 6.765845 7.979705 24 C 6.291634 9.292771 9.933283 5.614433 7.126033 25 C 4.977399 7.977487 8.994097 4.480363 6.111984 26 C 5.272504 2.370360 3.620481 2.359772 3.015004 27 C 6.427276 3.618835 2.345969 2.653307 3.658096 28 C 7.589747 4.070819 1.345819 4.036196 4.670667 29 C 7.834293 3.614143 2.349607 4.947250 5.142538 30 C 6.921646 2.343918 3.605512 4.796239 4.704776 31 C 5.608281 1.357258 4.059555 3.682649 3.676435 32 H 8.034961 6.918927 6.829412 4.790682 3.126246 33 H 6.814275 3.423954 5.054570 4.302652 2.133599 34 H 4.124320 4.773494 5.744499 0.976916 3.230542 35 H 2.846439 2.277195 6.219658 3.354742 4.118794 36 H 2.454006 7.243080 10.611570 6.052373 6.878305 37 H 4.423931 8.705092 11.367148 6.577063 7.286628 38 H 6.769689 10.780656 12.688324 7.981412 8.782761 39 H 7.115333 9.735544 9.776753 5.801486 7.451392 40 H 4.919008 7.365034 7.989448 3.635228 5.619717 41 H 6.570230 4.507461 2.584973 2.259648 3.776475 42 H 8.865946 4.503254 2.590041 5.990110 6.109929 43 H 7.357140 2.554438 4.505876 5.762696 5.431496 44 H 4.185147 2.295235 6.140509 3.358886 2.074062 45 H 3.535600 3.823139 6.767168 2.724137 2.043196 46 H 4.195028 4.643160 5.469556 2.620238 5.177939 47 H 3.434891 4.389690 6.570522 3.938312 5.960682 48 H 4.593034 3.474049 4.882162 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426926 0.000000 9 N 9.144522 11.228506 7.628647 0.000000 10 C 1.317482 1.358406 5.731761 9.911926 0.000000 11 C 2.200812 1.319075 5.662719 11.307423 2.087384 12 C 2.438696 3.602768 3.364971 10.019708 3.476148 13 C 3.302530 4.417278 2.968437 10.002862 4.296660 14 C 4.614010 5.899770 2.476770 10.046215 5.732267 15 C 5.742557 6.936211 3.180528 10.374216 6.786781 16 C 4.724142 6.439217 1.300447 8.885830 5.993804 17 C 6.059959 8.063305 2.302774 7.749629 7.372312 18 C 5.255847 7.376197 1.381629 6.857402 6.558243 19 C 8.219240 10.361557 6.488547 1.157307 9.072155 20 C 5.629140 7.863266 2.467350 5.383864 6.848481 21 C 6.532309 8.778745 3.729627 4.825812 7.706451 22 C 7.247112 9.492254 4.874526 3.504984 8.312763 23 C 7.167484 9.375354 5.086740 2.591423 8.141079 24 C 6.351831 8.520985 4.254073 3.506079 7.329281 25 C 5.530195 7.726114 2.875810 4.827494 6.642028 26 C 4.028888 4.377167 4.428327 11.341600 4.662747 27 C 4.402966 4.488234 5.190649 11.520689 4.788678 28 C 5.485135 5.063771 6.536612 12.836567 5.635150 29 C 6.175038 5.519194 7.206666 13.918820 6.306769 30 C 5.915152 5.425266 6.682979 13.780661 6.211390 31 C 4.909178 4.872603 5.357295 12.556622 5.437322 32 H 2.098147 2.150840 6.352806 9.612507 1.081002 33 H 3.229708 2.145554 6.158300 12.254467 3.146472 34 H 3.240288 5.024771 1.926592 8.153870 4.379506 35 H 5.091815 6.134268 3.316792 10.937735 6.148446 36 H 6.934127 8.957824 3.345121 7.701201 8.231022 37 H 6.902295 9.100744 4.065608 5.629547 8.100315 38 H 8.074635 10.298540 5.830892 3.486540 9.107537 39 H 6.608447 8.666968 4.894243 3.488627 7.466185 40 H 5.124970 7.217455 2.531490 5.640640 6.215259 41 H 4.196925 4.556778 4.942401 10.723181 4.594489 42 H 7.120809 6.243630 8.279353 14.921383 7.130511 43 H 6.708269 6.092769 7.438248 14.686552 6.977199 44 H 3.264805 3.956935 4.075649 10.947797 4.120873 45 H 2.523657 4.182058 2.755781 9.192137 3.748615 46 H 5.638684 6.963334 3.005657 9.656872 6.667037 47 H 6.640034 7.924741 3.473644 10.551822 7.746006 48 H 6.091835 6.952069 4.187240 11.338769 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461465 2.976651 2.526551 1.506890 2.481696 17 C 7.237830 4.808631 4.825707 3.916773 4.665460 18 C 6.683506 4.390952 4.276058 3.673052 4.351095 19 C 10.353771 8.949649 8.925086 8.920532 9.277443 20 C 7.387536 5.362554 5.286355 4.937424 5.489188 21 C 8.365389 6.396213 6.523609 6.143408 6.775214 22 C 9.237254 7.470451 7.588000 7.340626 7.892491 23 C 9.237444 7.659377 7.622365 7.539138 7.942403 24 C 8.361368 6.822379 6.598000 6.600062 6.885378 25 C 7.393855 5.630902 5.346539 5.240358 5.574676 26 C 3.312234 2.515427 1.525467 2.537261 2.998427 27 C 3.733261 3.583270 2.536151 3.621076 3.663088 28 C 4.392403 4.718428 3.805988 4.763872 4.652941 29 C 4.696470 5.075806 4.348174 5.118547 5.093226 30 C 4.363310 4.385910 3.844229 4.417129 4.635799 31 C 3.673414 3.103700 2.557323 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635888 7.636987 33 H 1.080384 2.861606 3.594196 4.875568 5.920575 34 H 4.389708 2.661076 1.930696 2.485965 3.081552 35 H 4.913540 2.739266 2.163948 1.091797 2.153539 36 H 8.161040 5.769746 5.885204 4.952577 5.662042 37 H 8.606996 6.548224 6.812039 6.305743 7.047740 38 H 10.069879 8.328731 8.547222 8.269709 8.869803 39 H 8.610266 7.278863 6.939964 7.076444 7.228401 40 H 6.852108 5.148915 4.634682 4.618809 4.803950 41 H 4.024890 3.829150 2.732846 3.865112 3.816754 42 H 5.526600 6.122712 5.430972 6.168525 6.056245 43 H 5.006318 5.062277 4.689683 5.088592 5.346710 44 H 2.723272 1.089737 2.184721 2.814959 4.226705 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074398 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533253 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452056 2.418970 23 C 6.320251 5.196658 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717791 1.398217 26 C 3.869708 6.254545 5.763083 10.292235 6.769295 27 C 4.877804 7.244398 6.563977 10.535789 7.381048 28 C 6.127380 8.531597 7.912613 11.871851 8.758438 29 C 6.575978 8.989106 8.555117 12.914868 9.551436 30 C 5.869775 8.217959 7.963215 12.726331 9.094278 31 C 4.530913 6.860412 6.611951 11.482048 7.765373 32 H 6.779005 7.973413 7.071307 8.866926 7.150479 33 H 5.740636 7.649362 7.230130 11.270881 8.083602 34 H 2.445986 4.195746 3.181162 7.097614 3.785460 35 H 2.120253 4.266508 4.331819 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820589 2.742192 2.723910 4.581780 2.158159 38 H 6.859237 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781190 6.924266 42 H 7.639222 10.054425 9.630717 13.933065 10.621333 43 H 6.510204 8.773480 8.659129 13.614187 9.865132 44 H 3.389484 5.162149 5.012138 9.861812 6.124747 45 H 2.567879 3.954253 3.546391 8.108516 4.479404 46 H 2.769443 4.792779 4.198930 8.597062 5.102478 47 H 2.685320 4.465112 4.391717 9.445835 5.586991 48 H 3.436883 5.698993 5.407387 10.257705 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033781 9.073296 9.029012 7.928262 6.721064 27 C 8.705564 9.613121 9.370696 8.156618 7.073585 28 C 10.085681 10.994661 10.729913 9.494980 8.434874 29 C 10.841096 11.849037 11.710620 10.531134 9.390515 30 C 10.317586 11.424338 11.447891 10.363319 9.135149 31 C 8.963806 10.093229 10.176064 9.142615 7.883900 32 H 7.917749 8.355835 8.079513 7.322065 6.826695 33 H 9.088047 10.045298 10.103817 9.211408 8.163296 34 H 5.109469 5.999508 5.842552 4.729560 3.542731 35 H 6.797258 8.065740 8.394294 7.543091 6.170716 36 H 2.929107 4.246169 5.260309 5.270963 4.275004 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267705 9.061019 8.686970 7.420014 6.437872 42 H 11.917880 12.915121 12.748392 11.548518 10.429301 43 H 11.041047 12.199888 12.307098 11.269279 10.008634 44 H 7.079175 8.231567 8.542489 7.773677 6.544825 45 H 5.410671 6.504534 6.799886 6.087508 4.905385 46 H 6.455627 7.444953 7.325059 6.171705 4.940304 47 H 6.781534 7.939876 8.095308 7.133421 5.819748 48 H 7.837388 8.942272 8.944815 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621148 6.441427 7.202626 7.212411 33 H 3.159432 3.675139 4.079836 4.074794 3.605338 34 H 3.200655 3.616970 4.999444 5.880501 5.636458 35 H 2.761890 4.036649 4.988411 5.045188 4.093225 36 H 7.308963 8.319971 9.601899 10.029280 9.214235 37 H 8.332944 9.145104 10.510868 11.152284 10.504651 38 H 10.048687 10.634206 12.017459 12.841773 12.370602 39 H 8.152582 8.197112 9.483136 10.611955 10.585448 40 H 5.907098 6.143075 7.482421 8.487846 8.324924 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037018 45 H 3.460847 4.488795 5.708104 6.128455 5.422334 46 H 3.319676 3.649365 4.728941 5.435009 5.218840 47 H 4.008403 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194731 3.928170 4.238162 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475126 0.000000 33 H 3.110165 4.160921 0.000000 34 H 4.435052 5.010013 4.969377 0.000000 35 H 2.826929 7.126645 4.785358 3.487393 0.000000 36 H 7.859426 8.783199 8.577366 5.236171 5.210873 37 H 9.129110 8.378805 9.263282 5.637379 6.806623 38 H 11.024139 9.108285 10.881034 7.021766 8.932120 39 H 9.440376 7.369171 9.486241 5.014730 8.081935 40 H 7.132106 6.466855 7.583375 2.759717 5.632363 41 H 3.363346 5.283856 4.234959 3.181686 4.520638 42 H 3.383818 7.982233 4.839175 6.933180 6.051491 43 H 2.132396 7.998788 4.107308 6.554534 4.561647 44 H 2.797579 5.158135 2.682904 3.643479 2.564176 45 H 4.097903 4.599053 3.786458 2.557940 3.027844 46 H 4.243011 7.410251 6.252581 2.657549 3.060027 47 H 4.430189 8.593117 6.840828 3.887167 2.515055 48 H 3.071198 7.888896 5.748350 3.758133 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708742 2.456377 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744088 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818536 10.104443 7.357848 5.461409 42 H 11.090580 12.234564 13.913025 11.588407 9.506416 43 H 9.720785 11.144218 13.114240 11.544320 9.240882 44 H 6.057830 7.089706 9.035822 8.288304 6.108091 45 H 4.862744 5.513402 7.320686 6.657474 4.598191 46 H 5.800475 6.886158 8.469137 6.398774 4.061226 47 H 5.352202 6.962524 8.868290 7.552952 5.162337 48 H 6.692197 8.111069 9.929693 8.105335 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970748 4.510907 0.000000 45 H 4.571645 7.186170 6.067952 1.770419 0.000000 46 H 3.490854 6.388982 6.052363 4.763452 4.409808 47 H 4.893705 6.871955 5.985335 4.911935 4.828101 48 H 3.557455 5.133454 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714636521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000031 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2391 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2651 15. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 0.000000424 0.000000138 2 9 0.000000277 0.000000978 0.000000519 3 9 -0.000000113 0.000000502 0.000000038 4 8 -0.000000041 0.000000011 -0.000000171 5 7 0.000000672 -0.000000036 0.000000252 6 7 0.000000414 -0.000000538 0.000000665 7 7 0.000000789 -0.000000493 0.000000445 8 7 -0.000000144 0.000000045 -0.000000120 9 7 -0.000000393 -0.000001839 -0.000000821 10 6 0.000000613 -0.000000461 0.000000188 11 6 0.000000572 0.000000140 0.000000588 12 6 0.000000384 0.000000204 0.000000362 13 6 -0.000000066 0.000000142 0.000000215 14 6 -0.000000120 0.000000566 -0.000000062 15 6 -0.000000441 0.000000706 -0.000000146 16 6 0.000000261 0.000000177 0.000000210 17 6 -0.000000097 0.000000001 -0.000000082 18 6 -0.000000204 -0.000000009 -0.000000374 19 6 -0.000000680 -0.000001416 -0.000001052 20 6 -0.000000264 -0.000000506 -0.000000382 21 6 -0.000000172 -0.000000717 -0.000000249 22 6 -0.000000097 -0.000001065 -0.000000471 23 6 -0.000000319 -0.000001190 -0.000000613 24 6 -0.000000403 -0.000001073 -0.000000482 25 6 -0.000000353 -0.000000658 -0.000000525 26 6 0.000000115 0.000000489 0.000000285 27 6 0.000000023 0.000000398 0.000000056 28 6 -0.000000120 0.000000736 0.000000044 29 6 0.000000099 0.000000882 0.000000449 30 6 0.000000237 0.000001002 0.000000488 31 6 0.000000155 0.000000895 0.000000199 32 1 0.000000687 -0.000000905 0.000000365 33 1 0.000000760 0.000000208 0.000000729 34 1 -0.000000195 -0.000000079 -0.000000157 35 1 0.000000060 0.000000761 0.000000244 36 1 -0.000000149 0.000000032 -0.000000083 37 1 -0.000000044 -0.000000544 -0.000000229 38 1 -0.000000168 -0.000001120 -0.000000516 39 1 -0.000000587 -0.000001129 -0.000000776 40 1 -0.000000445 -0.000000552 -0.000000503 41 1 -0.000000114 0.000000157 -0.000000045 42 1 0.000000106 0.000001072 0.000000411 43 1 0.000000339 0.000001233 0.000000640 44 1 0.000000508 0.000000375 0.000000563 45 1 0.000000346 -0.000000034 0.000000317 46 1 -0.000000475 0.000000475 -0.000000278 47 1 -0.000000500 0.000000860 -0.000000175 48 1 -0.000000406 0.000000893 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000064 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 6.82D-12 DEPred=-9.31D-12 R=-7.32D-01 Trust test=-7.32D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.96663578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.070973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977378 7.926553 6.672182 2 9 0 -1.993576 10.817253 2.821835 3 9 0 2.363535 9.382189 -0.058463 4 8 0 1.085023 8.419786 4.465493 5 7 0 1.126395 11.195074 5.090725 6 7 0 2.138369 10.916519 5.943569 7 7 0 2.709334 12.614101 4.570791 8 7 0 -0.491441 7.381728 6.489783 9 7 0 3.767702 4.254678 11.992283 10 6 0 3.059565 11.790670 5.592831 11 6 0 1.488274 12.206411 4.283108 12 6 0 -0.102291 10.427903 5.114152 13 6 0 -0.055359 9.191506 4.177611 14 6 0 -1.350366 8.337799 4.372574 15 6 0 -1.366111 7.115850 3.443461 16 6 0 -1.476990 7.878963 5.802314 17 6 0 -2.193316 7.229858 8.033586 18 6 0 -0.873917 7.013854 7.765432 19 6 0 2.984746 4.723099 11.280299 20 6 0 0.121514 6.431386 8.682716 21 6 0 -0.114398 6.372643 10.060451 22 6 0 0.817959 5.811190 10.914696 23 6 0 2.013831 5.303044 10.398440 24 6 0 2.264755 5.363717 9.025169 25 6 0 1.323236 5.924342 8.178950 26 6 0 0.067492 9.650295 2.727967 27 6 0 1.176730 9.297966 1.963411 28 6 0 1.279851 9.738296 0.655712 29 6 0 0.315432 10.527920 0.056552 30 6 0 -0.796425 10.886778 0.807897 31 6 0 -0.896780 10.445726 2.113913 32 1 0 4.015567 11.841424 6.094877 33 1 0 0.838768 12.610005 3.519903 34 1 0 0.919191 7.979466 5.321637 35 1 0 -2.207803 8.972052 4.139022 36 1 0 -2.743534 7.004369 8.934270 37 1 0 -1.027619 6.783561 10.475233 38 1 0 0.628512 5.771685 11.980931 39 1 0 3.192423 4.969890 8.626568 40 1 0 1.512499 5.966262 7.113620 41 1 0 1.953110 8.681988 2.395790 42 1 0 0.435096 10.851246 -0.970221 43 1 0 -1.586101 11.502935 0.395118 44 1 0 -0.929100 11.081863 4.838020 45 1 0 -0.242577 10.104477 6.144843 46 1 0 -0.482472 6.499397 3.616550 47 1 0 -2.255744 6.510066 3.627320 48 1 0 -1.374969 7.425228 2.397041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914181 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649286 4.234056 4.798644 0.000000 5 N 5.479524 3.876187 5.597427 2.845144 0.000000 6 N 5.970061 5.179580 6.199133 3.086733 1.352416 7 N 7.663396 5.329622 5.656397 4.499083 2.188530 8 N 2.551467 5.245291 7.418373 2.767771 4.372226 9 N 9.342497 12.663208 13.171314 9.010964 10.137904 10 C 7.248522 5.844673 6.182423 4.066026 2.084225 11 C 6.630755 4.023477 5.252766 3.812402 1.343877 12 C 4.117078 2.997210 5.824925 2.421364 1.448713 13 C 4.044896 2.870169 4.881775 1.406733 2.498920 14 C 2.846838 2.994361 5.875193 2.438540 3.848910 15 C 3.698386 3.805327 5.595536 2.958523 5.056295 16 C 1.734964 4.217068 7.166451 2.939981 4.275577 17 C 1.718592 6.330217 9.533031 4.989462 5.950113 18 C 2.540229 6.337083 8.792237 4.087015 5.351439 19 C 8.188026 11.552836 12.274385 7.982232 9.146078 20 C 3.985085 7.619669 9.494319 4.760993 6.050199 21 C 4.700177 8.699623 10.843889 6.077250 7.035168 22 C 6.072748 9.922691 11.642639 6.961919 7.937252 23 C 6.758696 10.191700 11.229805 6.765843 7.979687 24 C 6.291632 9.292782 9.933289 5.614443 7.126039 25 C 4.977397 7.977500 8.994104 4.480375 6.111996 26 C 5.272509 2.370360 3.620481 2.359771 3.015003 27 C 6.427279 3.618836 2.345969 2.653304 3.658092 28 C 7.589751 4.070819 1.345819 4.036193 4.670662 29 C 7.834300 3.614143 2.349607 4.947247 5.142533 30 C 6.921656 2.343918 3.605512 4.796238 4.704773 31 C 5.608291 1.357258 4.059555 3.682649 3.676434 32 H 8.034972 6.918926 6.829395 4.790677 3.126245 33 H 6.814290 3.423950 5.054543 4.302641 2.133598 34 H 4.124321 4.773496 5.744496 0.976917 3.230540 35 H 2.846439 2.277200 6.219664 3.354741 4.118791 36 H 2.454007 7.243092 10.611570 6.052374 6.878313 37 H 4.423933 8.705070 11.367125 6.577041 7.286573 38 H 6.769691 10.780637 12.688303 7.981394 8.782709 39 H 7.115330 9.735562 9.776768 5.801505 7.451414 40 H 4.919004 7.365059 7.989467 3.635257 5.619755 41 H 6.570230 4.507461 2.584973 2.259645 3.776470 42 H 8.865953 4.503254 2.590041 5.990107 6.109924 43 H 7.357152 2.554438 4.505876 5.762695 5.431494 44 H 4.185161 2.295241 6.140511 3.358887 2.074062 45 H 3.535615 3.823144 6.767165 2.724137 2.043196 46 H 4.195023 4.643155 5.469549 2.620237 5.177936 47 H 3.434877 4.389693 6.570527 3.938311 5.960681 48 H 4.593025 3.474041 4.882172 3.364402 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439481 6.426913 0.000000 9 N 9.144495 11.228474 7.628647 0.000000 10 C 1.317482 1.358406 5.731748 9.911893 0.000000 11 C 2.200813 1.319075 5.662708 11.307397 2.087383 12 C 2.438695 3.602768 3.364963 10.019692 3.476147 13 C 3.302532 4.417270 2.968434 10.002857 4.296656 14 C 4.614011 5.899764 2.476772 10.046217 5.732263 15 C 5.742560 6.936201 3.180537 10.374232 6.786777 16 C 4.724141 6.439214 1.300447 8.885829 5.993802 17 C 6.059961 8.063311 2.302774 7.749627 7.372316 18 C 5.255839 7.376190 1.381629 6.857401 6.558235 19 C 8.219214 10.361527 6.488546 1.157307 9.072125 20 C 5.629125 7.863250 2.467350 5.383863 6.848464 21 C 6.532265 8.778703 3.729623 4.825811 7.706406 22 C 7.247066 9.492208 4.874523 3.504983 8.312714 23 C 7.167460 9.375328 5.086739 2.591422 8.141052 24 C 6.351838 8.520986 4.254077 3.506078 7.329283 25 C 5.530208 7.726122 2.875816 4.827494 6.642037 26 C 4.028890 4.377154 4.428325 11.341596 4.662741 27 C 4.402967 4.488213 5.190646 11.520684 4.788667 28 C 5.485134 5.063746 6.536611 12.836562 5.635137 29 C 6.175037 5.519173 7.206666 13.918815 6.306758 30 C 5.915152 5.425252 6.682979 13.780656 6.211383 31 C 4.909179 4.872593 5.357296 12.556618 5.437317 32 H 2.098146 2.150840 6.352792 9.612468 1.081002 33 H 3.229709 2.145554 6.158289 12.254443 3.146471 34 H 3.240289 5.024761 1.926588 8.153869 4.379500 35 H 5.091812 6.134263 3.316792 10.937732 6.148442 36 H 6.934132 8.957835 3.345121 7.701197 8.231029 37 H 6.902232 9.100684 4.065599 5.629547 8.100251 38 H 8.074572 10.298478 5.830886 3.486539 9.107470 39 H 6.608472 8.666987 4.894248 3.488627 7.466207 40 H 5.125014 7.217489 2.531500 5.640639 6.215299 41 H 4.196926 4.556755 4.942397 10.723176 4.594477 42 H 7.120807 6.243607 8.279353 14.921377 7.130498 43 H 6.708268 6.092758 7.438250 14.686547 6.977193 44 H 3.264803 3.956938 4.075643 10.947780 4.120873 45 H 2.523653 4.182060 2.755771 9.192118 3.748614 46 H 5.638687 6.963319 3.005671 9.656896 6.667030 47 H 6.640035 7.924732 3.473652 10.551838 7.746001 48 H 6.091840 6.952059 4.187249 11.338788 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388745 1.551769 0.000000 14 C 4.799172 2.544831 1.563288 0.000000 15 C 5.896298 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976652 2.526551 1.506891 2.481697 17 C 7.237836 4.808635 4.825709 3.916773 4.665460 18 C 6.683501 4.390948 4.276056 3.673053 4.351102 19 C 10.353747 8.949634 8.925081 8.920534 9.277459 20 C 7.387523 5.362545 5.286351 4.937425 5.489199 21 C 8.365352 6.396183 6.523594 6.143404 6.775227 22 C 9.237215 7.470422 7.587986 7.340624 7.892506 23 C 9.237423 7.659364 7.622361 7.539140 7.942418 24 C 8.361372 6.822385 6.598008 6.600069 6.885392 25 C 7.393864 5.630913 5.346550 5.240366 5.574687 26 C 3.312223 2.515428 1.525467 2.537262 2.998426 27 C 3.733244 3.583269 2.536151 3.621078 3.663089 28 C 4.392384 4.718427 3.805988 4.763874 4.652943 29 C 4.696453 5.075806 4.348174 5.118550 5.093227 30 C 4.363299 4.385911 3.844229 4.417132 4.635799 31 C 3.673406 3.103701 2.557324 3.122602 3.616080 32 H 3.130963 4.462804 5.222108 6.635884 7.636983 33 H 1.080384 2.861607 3.594187 4.875562 5.920563 34 H 4.389700 2.661075 1.930695 2.485964 3.081555 35 H 4.913536 2.739263 2.163947 1.091797 2.153540 36 H 8.161051 5.769753 5.885206 4.952578 5.662041 37 H 8.606941 6.548179 6.812013 6.305733 7.047752 38 H 10.069825 8.328691 8.547201 8.269704 8.869819 39 H 8.610285 7.278881 6.939981 7.076455 7.228414 40 H 6.852142 5.148947 4.634708 4.618823 4.803958 41 H 4.024873 3.829149 2.732845 3.865113 3.816756 42 H 5.526583 6.122711 5.430972 6.168529 6.056246 43 H 5.006309 5.062278 4.689683 5.088596 5.346709 44 H 2.723276 1.089737 2.184723 2.814959 4.226704 45 H 3.298489 1.089316 2.176825 2.736656 4.182305 46 H 6.074385 4.221434 2.782924 2.168994 1.091234 47 H 6.848072 4.711420 3.512070 2.171571 1.091891 48 H 5.883463 4.244816 2.833997 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737886 6.605854 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717774 3.027359 2.501027 3.716680 1.399021 22 C 5.973184 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196656 4.265993 1.434115 2.792442 24 C 5.542014 4.933571 3.763131 2.452425 2.418817 25 C 4.160554 3.753884 2.487070 3.717790 1.398217 26 C 3.869709 6.254547 5.763083 10.292231 6.769293 27 C 4.877804 7.244399 6.563975 10.535783 7.381045 28 C 6.127381 8.531599 7.912611 11.871846 8.758436 29 C 6.575981 8.989110 8.555118 12.914862 9.551434 30 C 5.869779 8.217965 7.963217 12.726326 9.094278 31 C 4.530917 6.860418 6.611953 11.482044 7.765373 32 H 6.779002 7.973416 7.071297 8.866890 7.150460 33 H 5.740635 7.649369 7.230125 11.270859 8.083590 34 H 2.445983 4.195746 3.181159 7.097611 3.785458 35 H 2.120253 4.266507 4.331817 9.798673 5.703144 36 H 3.489728 1.079267 2.204935 6.597062 2.932591 37 H 4.820582 2.742201 2.723909 4.581780 2.158159 38 H 6.859232 5.066608 4.644428 2.672500 3.401540 39 H 6.184054 5.870713 4.631896 2.673261 3.401412 40 H 3.783516 4.021949 2.686501 4.590662 2.147846 41 H 4.900493 7.147466 6.293473 9.781184 6.924261 42 H 7.639225 10.054429 9.630718 13.933059 10.621332 43 H 6.510210 8.773488 8.659132 13.614183 9.865132 44 H 3.389486 5.162153 5.012133 9.861796 6.124738 45 H 2.567880 3.954259 3.546385 8.108498 4.479392 46 H 2.769446 4.792783 4.198942 8.597086 5.102496 47 H 2.685319 4.465107 4.391721 9.445849 5.587001 48 H 3.436884 5.698992 5.407393 10.257723 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033767 9.073283 9.029008 7.928270 6.721074 27 C 8.705549 9.613107 9.370692 8.156626 7.073594 28 C 10.085667 10.994647 10.729909 9.494988 8.434883 29 C 10.841083 11.849024 11.710617 10.531142 9.390525 30 C 10.317574 11.424325 11.447888 10.363328 9.135160 31 C 8.963794 10.093217 10.176061 9.142624 7.883912 32 H 7.917699 8.355781 8.079482 7.322066 6.826703 33 H 9.088013 10.045262 10.103798 9.211411 8.163304 34 H 5.109456 5.999498 5.842551 4.729570 3.542743 35 H 6.797250 8.065733 8.394292 7.543096 6.170721 36 H 2.929116 4.246174 5.260306 5.270955 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267690 9.061005 8.686965 7.420021 6.437880 42 H 11.917867 12.915107 12.748389 11.548526 10.429311 43 H 11.041036 12.199876 12.307096 11.269289 10.008646 44 H 7.079144 8.231537 8.542474 7.773681 6.544835 45 H 5.410638 6.504502 6.799869 6.087512 4.905394 46 H 6.455650 7.444977 7.325082 6.171725 4.940321 47 H 6.781551 7.939895 8.095322 7.133429 5.819752 48 H 7.837400 8.942287 8.944832 7.837697 6.554651 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441414 7.202615 7.212404 33 H 3.159417 3.675117 4.079811 4.074771 3.605321 34 H 3.200654 3.616967 4.999442 5.880499 5.636457 35 H 2.761894 4.036653 4.988417 5.045196 4.093232 36 H 7.308966 8.319972 9.601901 10.029285 9.214242 37 H 8.332920 9.145081 10.510846 11.152261 10.504628 38 H 10.048667 10.634186 12.017439 12.841752 12.370582 39 H 8.152599 8.197129 9.483152 10.611972 10.585465 40 H 5.907123 6.143098 7.482443 8.487868 8.324947 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737683 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708102 6.128455 5.422336 46 H 3.319668 3.649358 4.728934 5.435001 5.218832 47 H 4.008404 4.724708 5.634923 5.958564 5.406881 48 H 2.672289 3.194738 3.928178 4.238165 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110151 4.160921 0.000000 34 H 4.435052 5.010006 4.969367 0.000000 35 H 2.826935 7.126640 4.785354 3.487392 0.000000 36 H 7.859434 8.783205 8.577378 5.236171 5.210872 37 H 9.129087 8.378737 9.263232 5.637358 6.806607 38 H 11.024120 9.108211 10.880985 7.021751 8.932109 39 H 9.440393 7.369193 9.486257 5.014748 8.081943 40 H 7.132131 6.466894 7.583406 2.759747 5.632376 41 H 3.363347 5.283844 4.234939 3.181683 4.520641 42 H 3.383818 7.982220 4.839152 6.933178 6.051500 43 H 2.132395 7.998782 4.107295 6.554534 4.561655 44 H 2.797584 5.158134 2.682910 3.643478 2.564174 45 H 4.097905 4.599051 3.786461 2.557937 3.027841 46 H 4.243003 7.410244 6.252563 2.657553 3.060027 47 H 4.430192 8.593111 6.840819 3.887167 2.515057 48 H 3.071194 7.888895 5.748336 3.758140 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.708752 2.456377 0.000000 39 H 6.282465 4.951335 4.297472 0.000000 40 H 4.744075 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818513 10.104422 7.357864 5.461431 42 H 11.090586 12.234542 13.913004 11.588423 9.506438 43 H 9.720795 11.144196 13.114221 11.544337 9.240905 44 H 6.057837 7.089660 9.035780 8.288321 6.108120 45 H 4.862752 5.513352 7.320642 6.657489 4.598221 46 H 5.800478 6.886179 8.469163 6.398791 4.061237 47 H 5.352195 6.962543 8.868312 7.552956 5.162332 48 H 6.692194 8.111077 9.929707 8.105353 5.719456 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490848 6.388974 6.052356 4.763451 4.409809 47 H 4.893707 6.871961 5.985340 4.911936 4.828100 48 H 3.557465 5.133458 4.547523 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724471 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4719759256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000050 -0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 761. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000508 0.000000036 2 9 0.000000379 0.000000829 0.000000532 3 9 -0.000000207 0.000000558 0.000000013 4 8 -0.000000132 -0.000000002 0.000000093 5 7 0.000000371 -0.000000136 0.000000690 6 7 0.000000688 -0.000000402 -0.000000314 7 7 0.000000716 -0.000000081 0.000000730 8 7 -0.000000182 -0.000000084 -0.000000312 9 7 -0.000000714 -0.000001725 -0.000001152 10 6 0.000000771 -0.000000717 0.000000781 11 6 0.000000739 -0.000000293 0.000000449 12 6 0.000000350 0.000000129 0.000000331 13 6 0.000000256 0.000000453 0.000000055 14 6 -0.000000052 0.000000460 0.000000292 15 6 -0.000000360 0.000000668 -0.000000129 16 6 -0.000000763 0.000000559 -0.000000359 17 6 -0.000000201 0.000000232 -0.000000058 18 6 -0.000000207 -0.000000385 0.000000191 19 6 0.000000157 -0.000001818 -0.000000230 20 6 -0.000000166 -0.000000507 -0.000000227 21 6 -0.000000175 -0.000000695 -0.000000484 22 6 -0.000000570 -0.000000951 -0.000000515 23 6 -0.000000543 -0.000001116 -0.000000762 24 6 -0.000000444 -0.000000848 -0.000001005 25 6 -0.000000353 -0.000000638 -0.000000455 26 6 0.000000022 0.000000577 0.000000077 27 6 -0.000000124 0.000000460 0.000000112 28 6 0.000000131 0.000000453 0.000000322 29 6 0.000000092 0.000000980 0.000000159 30 6 0.000000159 0.000001065 0.000000428 31 6 0.000000197 0.000000717 0.000000718 32 1 0.000000751 -0.000000776 0.000000339 33 1 0.000000690 0.000000249 0.000000605 34 1 -0.000000008 -0.000000080 -0.000000082 35 1 -0.000000041 0.000000712 0.000000190 36 1 -0.000000036 0.000000032 -0.000000088 37 1 -0.000000090 -0.000000666 -0.000000208 38 1 -0.000000204 -0.000001288 -0.000000427 39 1 -0.000000432 -0.000001087 -0.000000748 40 1 -0.000000370 -0.000000454 -0.000000507 41 1 -0.000000196 0.000000256 -0.000000098 42 1 0.000000093 0.000001073 0.000000354 43 1 0.000000263 0.000001277 0.000000589 44 1 0.000000432 0.000000331 0.000000423 45 1 0.000000367 0.000000048 0.000000282 46 1 -0.000000573 0.000000483 -0.000000328 47 1 -0.000000529 0.000000812 -0.000000223 48 1 -0.000000383 0.000000827 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000131 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.77D-11 DEPred=-2.07D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.60649078D-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: 0.30070 0.69930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 -0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 0.00000 2.45749 R14 2.61090 0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71008 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 -0.00000 0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 -0.00000 0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 -0.00000 0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 -0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 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1.85642 A18 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A21 1.91570 -0.00000 -0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A25 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 -0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90817 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 0.00000 1.92342 A34 1.92630 0.00000 -0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 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2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 -0.00000 0.00000 2.10576 A67 2.13532 -0.00000 -0.00000 0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 A69 2.09179 0.00000 -0.00000 0.00000 -0.00000 2.09179 A70 2.09041 0.00000 -0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A73 2.07453 -0.00000 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-0.84483 D7 -2.94322 0.00000 0.00000 -0.00000 0.00000 -2.94322 D8 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D9 3.11735 0.00000 0.00001 -0.00000 0.00001 3.11736 D10 -0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D11 -3.13486 -0.00000 -0.00000 0.00000 -0.00000 -3.13486 D12 -3.11522 -0.00000 -0.00001 0.00000 -0.00001 -3.11523 D13 0.03498 -0.00000 -0.00001 0.00000 -0.00001 0.03498 D14 -1.56404 0.00000 0.00001 0.00000 0.00001 -1.56403 D15 2.57670 0.00000 0.00001 0.00000 0.00001 2.57671 D16 0.53667 0.00000 0.00001 0.00000 0.00001 0.53667 D17 1.54647 0.00000 0.00001 0.00000 0.00001 1.54648 D18 -0.59598 0.00000 0.00001 0.00000 0.00001 -0.59597 D19 -2.63601 0.00000 0.00001 0.00000 0.00001 -2.63600 D20 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D23 -3.13534 -0.00000 -0.00000 0.00000 -0.00000 -3.13534 D24 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D25 3.13425 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3.11325 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 -0.00000 0.00000 -0.00000 -3.13230 D82 0.00166 0.00000 -0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 -0.00000 0.00000 -0.00000 0.00738 D84 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D85 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D86 3.13910 0.00000 0.00000 -0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 -0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 -0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D90 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 -0.00000 0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 -0.00000 0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D94 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00381 D96 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 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3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.084741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977374 7.926570 6.672189 2 9 0 -1.993574 10.817253 2.821837 3 9 0 2.363528 9.382175 -0.058469 4 8 0 1.085026 8.419788 4.465494 5 7 0 1.126400 11.195078 5.090718 6 7 0 2.138379 10.916522 5.943557 7 7 0 2.709332 12.614114 4.570787 8 7 0 -0.491441 7.381732 6.489787 9 7 0 3.767696 4.254661 11.992281 10 6 0 3.059570 11.790679 5.592821 11 6 0 1.488274 12.206421 4.283106 12 6 0 -0.102285 10.427907 5.114149 13 6 0 -0.055355 9.191508 4.177612 14 6 0 -1.350364 8.337803 4.372577 15 6 0 -1.366109 7.115851 3.443469 16 6 0 -1.476988 7.878972 5.802318 17 6 0 -2.193314 7.229872 8.033592 18 6 0 -0.873917 7.013860 7.765436 19 6 0 2.984741 4.723086 11.280298 20 6 0 0.121512 6.431387 8.682719 21 6 0 -0.114413 6.372613 10.060450 22 6 0 0.817943 5.811156 10.914694 23 6 0 2.013827 5.303035 10.398440 24 6 0 2.264765 5.363739 9.025173 25 6 0 1.323246 5.924368 8.178956 26 6 0 0.067493 9.650293 2.727966 27 6 0 1.176729 9.297961 1.963408 28 6 0 1.279846 9.738286 0.655707 29 6 0 0.315426 10.527909 0.056548 30 6 0 -0.796428 10.886771 0.807895 31 6 0 -0.896780 10.445723 2.113913 32 1 0 4.015574 11.841434 6.094864 33 1 0 0.838763 12.610016 3.519904 34 1 0 0.919195 7.979470 5.321640 35 1 0 -2.207800 8.972055 4.139022 36 1 0 -2.743533 7.004387 8.934277 37 1 0 -1.027644 6.783508 10.475231 38 1 0 0.628484 5.771625 11.980926 39 1 0 3.192442 4.969933 8.626574 40 1 0 1.512520 5.966311 7.113628 41 1 0 1.953109 8.681983 2.395787 42 1 0 0.435088 10.851232 -0.970227 43 1 0 -1.586104 11.502927 0.395116 44 1 0 -0.929094 11.081866 4.838016 45 1 0 -0.242570 10.104484 6.144841 46 1 0 -0.482472 6.499395 3.616562 47 1 0 -2.255745 6.510069 3.627327 48 1 0 -1.374963 7.425224 2.397047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914175 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479521 3.876186 5.597431 2.845146 0.000000 6 N 5.970062 5.179578 6.199131 3.086730 1.352415 7 N 7.663392 5.329621 5.656415 4.499092 2.188530 8 N 2.551466 5.245290 7.418375 2.767773 4.372232 9 N 9.342498 12.663210 13.171320 9.010966 10.137919 10 C 7.248522 5.844671 6.182431 4.066030 2.084225 11 C 6.630750 4.023476 5.252781 3.812410 1.343877 12 C 4.117075 2.997209 5.824926 2.421364 1.448713 13 C 4.044895 2.870168 4.881776 1.406733 2.498920 14 C 2.846838 2.994359 5.875192 2.438540 3.848910 15 C 3.698388 3.805328 5.595533 2.958522 5.056296 16 C 1.734964 4.217064 7.166450 2.939982 4.275578 17 C 1.718592 6.330213 9.533031 4.989463 5.950115 18 C 2.540229 6.337082 8.792239 4.087017 5.351446 19 C 8.188028 11.552838 12.274391 7.982235 9.146092 20 C 3.985085 7.619669 9.494322 4.760996 6.050208 21 C 4.700176 8.699632 10.843901 6.077262 7.035199 22 C 6.072747 9.922700 11.642651 6.961930 7.937282 23 C 6.758696 10.191701 11.229810 6.765845 7.979699 24 C 6.291634 9.292773 9.933284 5.614435 7.126031 25 C 4.977399 7.977490 8.994098 4.480365 6.111984 26 C 5.272507 2.370360 3.620481 2.359771 3.015003 27 C 6.427278 3.618835 2.345969 2.653306 3.658094 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834297 3.614143 2.349607 4.947249 5.142535 30 C 6.921651 2.343918 3.605512 4.796239 4.704774 31 C 5.608287 1.357258 4.059555 3.682649 3.676434 32 H 8.034973 6.918924 6.829401 4.790681 3.126245 33 H 6.814284 3.423949 5.054565 4.302651 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230541 35 H 2.846439 2.277197 6.219660 3.354741 4.118792 36 H 2.454006 7.243087 10.611570 6.052375 6.878315 37 H 4.423931 8.705088 11.367144 6.577060 7.286620 38 H 6.769689 10.780652 12.688321 7.981410 8.782751 39 H 7.115332 9.735547 9.776756 5.801490 7.451391 40 H 4.919007 7.365040 7.989451 3.635232 5.619720 41 H 6.570230 4.507461 2.584973 2.259646 3.776473 42 H 8.865949 4.503254 2.590041 5.990109 6.109926 43 H 7.357146 2.554438 4.505876 5.762696 5.431494 44 H 4.185156 2.295238 6.140511 3.358886 2.074062 45 H 3.535612 3.823142 6.767166 2.724137 2.043197 46 H 4.195023 4.643158 5.469551 2.620238 5.177938 47 H 3.434881 4.389691 6.570523 3.938312 5.960682 48 H 4.593028 3.474045 4.882165 3.364399 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439489 6.426922 0.000000 9 N 9.144514 11.228498 7.628648 0.000000 10 C 1.317482 1.358406 5.731758 9.911917 0.000000 11 C 2.200812 1.319075 5.662715 11.307415 2.087384 12 C 2.438696 3.602768 3.364967 10.019701 3.476148 13 C 3.302530 4.417275 2.968436 10.002861 4.296658 14 C 4.614011 5.899767 2.476771 10.046217 5.732266 15 C 5.742559 6.936207 3.180533 10.374225 6.786779 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059968 8.063314 2.302774 7.749628 7.372322 18 C 5.255849 7.376198 1.381629 6.857402 6.558245 19 C 8.219232 10.361549 6.488547 1.157307 9.072147 20 C 5.629138 7.863263 2.467351 5.383864 6.848479 21 C 6.532304 8.778740 3.729626 4.825811 7.706446 22 C 7.247104 9.492247 4.874525 3.504984 8.312756 23 C 7.167477 9.375347 5.086740 2.591423 8.141073 24 C 6.351829 8.520982 4.254074 3.506079 7.329277 25 C 5.530195 7.726113 2.875812 4.827494 6.642027 26 C 4.028887 4.377161 4.428326 11.341599 4.662743 27 C 4.402964 4.488226 5.190648 11.520689 4.788671 28 C 5.485132 5.063760 6.536612 12.836567 5.635142 29 C 6.175035 5.519184 7.206666 13.918820 6.306761 30 C 5.915150 5.425258 6.682979 13.780660 6.211384 31 C 4.909177 4.872597 5.357295 12.556621 5.437317 32 H 2.098146 2.150840 6.352802 9.612497 1.081002 33 H 3.229708 2.145554 6.158295 12.254459 3.146472 34 H 3.240288 5.024769 1.926591 8.153871 4.379505 35 H 5.091814 6.134265 3.316792 10.937734 6.148444 36 H 6.934138 8.957835 3.345121 7.701200 8.231034 37 H 6.902288 9.100737 4.065606 5.629547 8.100309 38 H 8.074625 10.298531 5.830890 3.486539 9.107528 39 H 6.608445 8.666966 4.894244 3.488627 7.466183 40 H 5.124974 7.217457 2.531493 5.640640 6.215262 41 H 4.196923 4.556770 4.942400 10.723181 4.594483 42 H 7.120805 6.243619 8.279353 14.921382 7.130503 43 H 6.708266 6.092761 7.438249 14.686551 6.977194 44 H 3.264805 3.956936 4.075645 10.947788 4.120872 45 H 2.523656 4.182059 2.755776 9.192127 3.748615 46 H 5.638686 6.963329 3.005665 9.656885 6.667035 47 H 6.640035 7.924738 3.473649 10.551832 7.746004 48 H 6.091836 6.952064 4.187245 11.338780 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799174 2.544831 1.563288 0.000000 15 C 5.896304 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976652 2.526551 1.506891 2.481697 17 C 7.237837 4.808636 4.825709 3.916773 4.665458 18 C 6.683507 4.390952 4.276058 3.673053 4.351098 19 C 10.353764 8.949642 8.925084 8.920534 9.277452 20 C 7.387534 5.362551 5.286354 4.937425 5.489194 21 C 8.365383 6.396206 6.523607 6.143407 6.775219 22 C 9.237247 7.470444 7.587997 7.340626 7.892497 23 C 9.237438 7.659371 7.622364 7.539139 7.942411 24 C 8.361366 6.822377 6.598001 6.600065 6.885387 25 C 7.393854 5.630901 5.346541 5.240361 5.574684 26 C 3.312230 2.515428 1.525467 2.537261 2.998426 27 C 3.733256 3.583270 2.536151 3.621077 3.663087 28 C 4.392397 4.718428 3.805988 4.763872 4.652941 29 C 4.696463 5.075807 4.348174 5.118548 5.093225 30 C 4.363305 4.385911 3.844229 4.417130 4.635798 31 C 3.673410 3.103701 2.557324 3.122600 3.616080 32 H 3.130963 4.462804 5.222110 6.635887 7.636986 33 H 1.080384 2.861606 3.594194 4.875565 5.920571 34 H 4.389707 2.661074 1.930695 2.485965 3.081555 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161050 5.769753 5.885206 4.952577 5.662039 37 H 8.606988 6.548216 6.812034 6.305741 7.047744 38 H 10.069869 8.328722 8.547218 8.269708 8.869809 39 H 8.610265 7.278862 6.939967 7.076448 7.228411 40 H 6.852111 5.148917 4.634687 4.618814 4.803959 41 H 4.024886 3.829150 2.732845 3.865112 3.816755 42 H 5.526594 6.122712 5.430972 6.168526 6.056244 43 H 5.006312 5.062278 4.689683 5.088593 5.346708 44 H 2.723273 1.089737 2.184722 2.814958 4.226704 45 H 3.298488 1.089316 2.176825 2.736656 4.182306 46 H 6.074394 4.221435 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254547 5.763084 10.292234 6.769295 27 C 4.877804 7.244399 6.563977 10.535788 7.381048 28 C 6.127380 8.531598 7.912612 11.871850 8.758438 29 C 6.575979 8.989108 8.555118 12.914867 9.551436 30 C 5.869777 8.217962 7.963216 12.726330 9.094279 31 C 4.530915 6.860416 6.611953 11.482047 7.765374 32 H 6.779007 7.973423 7.071309 8.866918 7.150477 33 H 5.740636 7.649368 7.230130 11.270874 8.083599 34 H 2.445985 4.195747 3.181162 7.097614 3.785460 35 H 2.120253 4.266508 4.331818 9.798675 5.703146 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900495 7.147468 6.293476 9.781189 6.924265 42 H 7.639223 10.054427 9.630717 13.933064 10.621333 43 H 6.510207 8.773484 8.659131 13.614186 9.865132 44 H 3.389484 5.162153 5.012136 9.861804 6.124743 45 H 2.567881 3.954260 3.546390 8.108507 4.479400 46 H 2.769445 4.792779 4.198935 8.597075 5.102487 47 H 2.685319 4.465107 4.391719 9.445843 5.586996 48 H 3.436883 5.698991 5.407390 10.257715 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033779 9.073294 9.029011 7.928263 6.721066 27 C 8.705561 9.613119 9.370695 8.156619 7.073587 28 C 10.085678 10.994658 10.729913 9.494982 8.434876 29 C 10.841094 11.849035 11.710620 10.531135 9.390517 30 C 10.317584 11.424335 11.447890 10.363321 9.135152 31 C 8.963804 10.093227 10.176063 9.142617 7.883902 32 H 7.917744 8.355828 8.079506 7.322061 6.826694 33 H 9.088041 10.045290 10.103811 9.211406 8.163295 34 H 5.109467 5.999507 5.842553 4.729562 3.542733 35 H 6.797256 8.065738 8.394293 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061017 8.686969 7.420015 6.437873 42 H 11.917878 12.915118 12.748392 11.548520 10.429303 43 H 11.041046 12.199886 12.307098 11.269281 10.008637 44 H 7.079166 8.231557 8.542481 7.773673 6.544823 45 H 5.410663 6.504525 6.799878 6.087503 4.905382 46 H 6.455637 7.444964 7.325071 6.171718 4.940315 47 H 6.781539 7.939883 8.095316 7.133429 5.819755 48 H 7.837393 8.942279 8.944824 7.837690 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632445 5.621141 6.441418 7.202618 7.212405 33 H 3.159428 3.675134 4.079830 4.074787 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988413 5.045191 4.093228 36 H 7.308965 8.319972 9.601900 10.029283 9.214239 37 H 8.332940 9.145100 10.510864 11.152280 10.504647 38 H 10.048683 10.634203 12.017456 12.841769 12.370598 39 H 8.152585 8.197115 9.483139 10.611959 10.585452 40 H 5.907103 6.143079 7.482425 8.487850 8.324929 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319672 3.649361 4.728937 5.435004 5.218835 47 H 4.008403 4.724706 5.634919 5.958559 5.406877 48 H 2.672288 3.194733 3.928172 4.238161 3.852585 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010011 4.969374 0.000000 35 H 2.826931 7.126643 4.785354 3.487393 0.000000 36 H 7.859431 8.783212 8.577374 5.236172 5.210873 37 H 9.129106 8.378800 9.263274 5.637376 6.806618 38 H 11.024135 9.108276 10.881024 7.021764 8.932117 39 H 9.440379 7.369168 9.486240 5.014733 8.081937 40 H 7.132111 6.466857 7.583378 2.759722 5.632367 41 H 3.363347 5.283849 4.234956 3.181685 4.520639 42 H 3.383818 7.982223 4.839168 6.933179 6.051494 43 H 2.132395 7.998782 4.107302 6.554534 4.561650 44 H 2.797582 5.158134 2.682905 3.643478 2.564174 45 H 4.097904 4.599053 3.786459 2.557937 3.027843 46 H 4.243007 7.410249 6.252575 2.657552 3.060027 47 H 4.430189 8.593115 6.840824 3.887168 2.515056 48 H 3.071195 7.888895 5.748345 3.758137 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818532 10.104439 7.357850 5.461412 42 H 11.090583 12.234560 13.913021 11.588411 9.506420 43 H 9.720790 11.144214 13.114237 11.544324 9.240887 44 H 6.057836 7.089696 9.035810 8.288302 6.108093 45 H 4.862752 5.513392 7.320675 6.657471 4.598191 46 H 5.800474 6.886166 8.469147 6.398787 4.061237 47 H 5.352196 6.962527 8.868296 7.552961 5.162343 48 H 6.692194 8.111072 9.929699 8.105347 5.719452 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970751 4.510911 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490851 6.388977 6.052359 4.763451 4.409809 47 H 4.893705 6.871956 5.985335 4.911935 4.828101 48 H 3.557459 5.133454 4.547524 4.419068 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724470 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715281312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000033 -0.000002 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3041 2475. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000498 0.000000093 2 9 0.000000303 0.000000917 0.000000541 3 9 -0.000000138 0.000000530 0.000000030 4 8 -0.000000062 0.000000027 -0.000000043 5 7 0.000000474 -0.000000104 0.000000450 6 7 0.000000500 -0.000000430 0.000000244 7 7 0.000000789 -0.000000296 0.000000624 8 7 -0.000000200 -0.000000050 -0.000000084 9 7 -0.000000503 -0.000001802 -0.000000945 10 6 0.000000712 -0.000000568 0.000000390 11 6 0.000000703 -0.000000101 0.000000538 12 6 0.000000380 0.000000139 0.000000338 13 6 0.000000052 0.000000321 0.000000122 14 6 -0.000000110 0.000000523 0.000000045 15 6 -0.000000394 0.000000692 -0.000000137 16 6 -0.000000089 0.000000300 0.000000002 17 6 -0.000000078 0.000000071 -0.000000070 18 6 -0.000000137 -0.000000130 -0.000000256 19 6 -0.000000379 -0.000001559 -0.000000743 20 6 -0.000000252 -0.000000504 -0.000000352 21 6 -0.000000164 -0.000000676 -0.000000366 22 6 -0.000000230 -0.000001026 -0.000000472 23 6 -0.000000409 -0.000001160 -0.000000676 24 6 -0.000000440 -0.000001000 -0.000000678 25 6 -0.000000386 -0.000000672 -0.000000491 26 6 0.000000026 0.000000533 0.000000221 27 6 -0.000000032 0.000000426 0.000000073 28 6 -0.000000054 0.000000641 0.000000143 29 6 0.000000082 0.000000925 0.000000358 30 6 0.000000228 0.000001007 0.000000468 31 6 0.000000231 0.000000816 0.000000367 32 1 0.000000710 -0.000000848 0.000000352 33 1 0.000000705 0.000000233 0.000000656 34 1 -0.000000110 -0.000000116 -0.000000106 35 1 0.000000002 0.000000736 0.000000223 36 1 -0.000000108 0.000000038 -0.000000076 37 1 -0.000000064 -0.000000563 -0.000000211 38 1 -0.000000174 -0.000001160 -0.000000480 39 1 -0.000000540 -0.000001133 -0.000000768 40 1 -0.000000428 -0.000000527 -0.000000499 41 1 -0.000000140 0.000000192 -0.000000065 42 1 0.000000100 0.000001074 0.000000397 43 1 0.000000314 0.000001247 0.000000619 44 1 0.000000469 0.000000363 0.000000499 45 1 0.000000361 -0.000000002 0.000000300 46 1 -0.000000521 0.000000477 -0.000000299 47 1 -0.000000519 0.000000833 -0.000000194 48 1 -0.000000399 0.000000866 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 9.55D-12 DEPred=-6.08D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.24821296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 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0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.261917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977370 7.926583 6.672193 2 9 0 -1.993577 10.817247 2.821832 3 9 0 2.363534 9.382181 -0.058465 4 8 0 1.085028 8.419792 4.465497 5 7 0 1.126394 11.195082 5.090719 6 7 0 2.138370 10.916530 5.943562 7 7 0 2.709325 12.614120 4.570791 8 7 0 -0.491441 7.381729 6.489785 9 7 0 3.767693 4.254647 11.992274 10 6 0 3.059561 11.790688 5.592828 11 6 0 1.488268 12.206424 4.283105 12 6 0 -0.102290 10.427908 5.114147 13 6 0 -0.055355 9.191509 4.177612 14 6 0 -1.350362 8.337800 4.372576 15 6 0 -1.366102 7.115846 3.443470 16 6 0 -1.476987 7.878972 5.802318 17 6 0 -2.193310 7.229884 8.033596 18 6 0 -0.873915 7.013863 7.765437 19 6 0 2.984739 4.723075 11.280293 20 6 0 0.121513 6.431386 8.682718 21 6 0 -0.114403 6.372627 10.060452 22 6 0 0.817951 5.811166 10.914694 23 6 0 2.013826 5.303028 10.398437 24 6 0 2.264756 5.363717 9.025167 25 6 0 1.323238 5.924349 8.178951 26 6 0 0.067494 9.650293 2.727966 27 6 0 1.176732 9.297964 1.963410 28 6 0 1.279850 9.738289 0.655709 29 6 0 0.315429 10.527908 0.056547 30 6 0 -0.796428 10.886766 0.807892 31 6 0 -0.896781 10.445719 2.113910 32 1 0 4.015562 11.841447 6.094874 33 1 0 0.838760 12.610016 3.519901 34 1 0 0.919195 7.979472 5.321641 35 1 0 -2.207800 8.972049 4.139018 36 1 0 -2.743527 7.004405 8.934283 37 1 0 -1.027628 6.783537 10.475235 38 1 0 0.628499 5.771647 11.980927 39 1 0 3.192426 4.969897 8.626565 40 1 0 1.512505 5.966282 7.113623 41 1 0 1.953114 8.681989 2.395791 42 1 0 0.435091 10.851231 -0.970227 43 1 0 -1.586105 11.502920 0.395112 44 1 0 -0.929100 11.081866 4.838012 45 1 0 -0.242577 10.104486 6.144840 46 1 0 -0.482464 6.499393 3.616567 47 1 0 -2.255736 6.510063 3.627328 48 1 0 -1.374954 7.425217 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914169 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649283 4.234056 4.798646 0.000000 5 N 5.479509 3.876187 5.597431 2.845145 0.000000 6 N 5.970048 5.179579 6.199134 3.086731 1.352415 7 N 7.663380 5.329624 5.656414 4.499091 2.188530 8 N 2.551466 5.245291 7.418375 2.767774 4.372235 9 N 9.342498 12.663213 13.171317 9.010966 10.137927 10 C 7.248508 5.844673 6.182433 4.066029 2.084225 11 C 6.630739 4.023478 5.252778 3.812407 1.343877 12 C 4.117064 2.997208 5.824926 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994359 5.875192 2.438541 3.848910 15 C 3.698395 3.805329 5.595535 2.958522 5.056296 16 C 1.734964 4.217063 7.166451 2.939982 4.275576 17 C 1.718592 6.330209 9.533031 4.989460 5.950106 18 C 2.540229 6.337081 8.792238 4.087015 5.351443 19 C 8.188028 11.552840 12.274388 7.982235 9.146100 20 C 3.985085 7.619669 9.494321 4.760995 6.050210 21 C 4.700176 8.699629 10.843896 6.077256 7.035190 22 C 6.072748 9.922698 11.642646 6.961925 7.937277 23 C 6.758696 10.191704 11.229808 6.765845 7.979706 24 C 6.291633 9.292779 9.933287 5.614441 7.126048 25 C 4.977398 7.977495 8.994101 4.480371 6.112000 26 C 5.272504 2.370360 3.620481 2.359772 3.015004 27 C 6.427277 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142536 30 C 6.921648 2.343918 3.605512 4.796239 4.704775 31 C 5.608283 1.357258 4.059555 3.682649 3.676435 32 H 8.034958 6.918927 6.829405 4.790681 3.126245 33 H 6.814274 3.423953 5.054558 4.302648 2.133598 34 H 4.124319 4.773495 5.744498 0.976917 3.230543 35 H 2.846438 2.277197 6.219660 3.354741 4.118793 36 H 2.454006 7.243082 10.611570 6.052372 6.878303 37 H 4.423932 8.705081 11.367136 6.577050 7.286600 38 H 6.769690 10.780649 12.688313 7.981402 8.782740 39 H 7.115331 9.735556 9.776762 5.801499 7.451418 40 H 4.919006 7.365048 7.989459 3.635246 5.619748 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865948 4.503254 2.590041 5.990109 6.109927 43 H 7.357143 2.554438 4.505876 5.762696 5.431496 44 H 4.185145 2.295237 6.140510 3.358886 2.074062 45 H 3.535598 3.823141 6.767166 2.724137 2.043196 46 H 4.195030 4.643159 5.469555 2.620238 5.177938 47 H 3.434893 4.389691 6.570525 3.938312 5.960682 48 H 4.593034 3.474047 4.882167 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426925 0.000000 9 N 9.144523 11.228507 7.628647 0.000000 10 C 1.317482 1.358406 5.731759 9.911926 0.000000 11 C 2.200812 1.319075 5.662717 11.307424 2.087384 12 C 2.438696 3.602768 3.364971 10.019709 3.476148 13 C 3.302531 4.417275 2.968437 10.002863 4.296659 14 C 4.614011 5.899768 2.476771 10.046215 5.732266 15 C 5.742558 6.936207 3.180528 10.374216 6.786779 16 C 4.724141 6.439215 1.300447 8.885829 5.993803 17 C 6.059955 8.063303 2.302774 7.749628 7.372309 18 C 5.255844 7.376195 1.381629 6.857402 6.558240 19 C 8.219241 10.361557 6.488546 1.157307 9.072156 20 C 5.629138 7.863263 2.467350 5.383864 6.848478 21 C 6.532291 8.778727 3.729625 4.825811 7.706432 22 C 7.247096 9.492238 4.874524 3.504984 8.312746 23 C 7.167484 9.375353 5.086739 2.591423 8.141079 24 C 6.351850 8.521001 4.254074 3.506079 7.329299 25 C 5.530214 7.726130 2.875812 4.827494 6.642046 26 C 4.028889 4.377162 4.428327 11.341600 4.662745 27 C 4.402967 4.488226 5.190649 11.520688 4.788674 28 C 5.485134 5.063761 6.536612 12.836565 5.635145 29 C 6.175037 5.519186 7.206666 13.918819 6.306765 30 C 5.915152 5.425261 6.682979 13.780661 6.211387 31 C 4.909179 4.872599 5.357296 12.556623 5.437320 32 H 2.098146 2.150840 6.352804 9.612508 1.081002 33 H 3.229708 2.145554 6.158298 12.254467 3.146472 34 H 3.240291 5.024770 1.926591 8.153871 4.379507 35 H 5.091814 6.134266 3.316792 10.937735 6.148445 36 H 6.934122 8.957821 3.345121 7.701199 8.231018 37 H 6.902263 9.100713 4.065604 5.629547 8.100282 38 H 8.074609 10.298514 5.830889 3.486540 9.107509 39 H 6.608478 8.666997 4.894245 3.488627 7.466218 40 H 5.125007 7.217487 2.531494 5.640640 6.215296 41 H 4.196925 4.556769 4.942400 10.723179 4.594484 42 H 7.120808 6.243621 8.279353 14.921381 7.130506 43 H 6.708269 6.092765 7.438249 14.686552 6.977197 44 H 3.264804 3.956936 4.075649 10.947797 4.120873 45 H 2.523655 4.182059 2.755781 9.192137 3.748614 46 H 5.638686 6.963329 3.005658 9.656873 6.667035 47 H 6.640035 7.924738 3.473644 10.551821 7.746004 48 H 6.091837 6.952065 4.187241 11.338770 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388749 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562303 1.535141 0.000000 16 C 5.461463 2.976650 2.526551 1.506891 2.481697 17 C 7.237828 4.808628 4.825706 3.916773 4.665462 18 C 6.683504 4.390950 4.276057 3.673052 4.351096 19 C 10.353771 8.949650 8.925086 8.920532 9.277443 20 C 7.387535 5.362553 5.286354 4.937424 5.489189 21 C 8.365374 6.396201 6.523602 6.143405 6.775217 22 C 9.237240 7.470441 7.587994 7.340624 7.892494 23 C 9.237444 7.659378 7.622366 7.539138 7.942404 24 C 8.361382 6.822391 6.598007 6.600064 6.885377 25 C 7.393870 5.630915 5.346547 5.240360 5.574674 26 C 3.312229 2.515427 1.525467 2.537261 2.998427 27 C 3.733253 3.583269 2.536151 3.621077 3.663089 28 C 4.392395 4.718428 3.805988 4.763873 4.652943 29 C 4.696463 5.075806 4.348174 5.118548 5.093227 30 C 4.363306 4.385910 3.844229 4.417130 4.635800 31 C 3.673411 3.103700 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222111 6.635887 7.636986 33 H 1.080384 2.861606 3.594192 4.875565 5.920571 34 H 4.389707 2.661077 1.930696 2.485964 3.081551 35 H 4.913538 2.739265 2.163947 1.091797 2.153539 36 H 8.161038 5.769744 5.885203 4.952577 5.662044 37 H 8.606968 6.548202 6.812026 6.305738 7.047745 38 H 10.069857 8.328715 8.547213 8.269706 8.869807 39 H 8.610291 7.278882 6.939976 7.076448 7.228398 40 H 6.852137 5.148939 4.634699 4.618814 4.803945 41 H 4.024883 3.829149 2.732846 3.865113 3.816756 42 H 5.526593 6.122711 5.430972 6.168527 6.056246 43 H 5.006314 5.062278 4.689683 5.088593 5.346710 44 H 2.723274 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736656 4.182305 46 H 6.074394 4.221435 2.782926 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763083 10.292235 6.769295 27 C 4.877804 7.244398 6.563976 10.535787 7.381047 28 C 6.127381 8.531598 7.912612 11.871849 8.758437 29 C 6.575979 8.989107 8.555117 12.914866 9.551435 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860413 6.611952 11.482048 7.765374 32 H 6.779003 7.973409 7.071303 8.866926 7.150476 33 H 5.740635 7.649361 7.230129 11.270881 8.083600 34 H 2.445984 4.195745 3.181160 7.097614 3.785459 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932591 37 H 4.820586 2.742196 2.723910 4.581780 2.158159 38 H 6.859235 5.066605 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401413 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054426 9.630717 13.933063 10.621333 43 H 6.510206 8.773482 8.659130 13.614187 9.865132 44 H 3.389483 5.162146 5.012136 9.861813 6.124746 45 H 2.567879 3.954251 3.546389 8.108517 4.479403 46 H 2.769444 4.792782 4.198932 8.597064 5.102480 47 H 2.685321 4.465113 4.391718 9.445834 5.586992 48 H 3.436883 5.698994 5.407388 10.257706 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033774 9.073290 9.029011 7.928268 6.721071 27 C 8.705556 9.613114 9.370694 8.156623 7.073591 28 C 10.085674 10.994654 10.729912 9.494985 8.434880 29 C 10.841090 11.849031 11.710619 10.531139 9.390521 30 C 10.317580 11.424332 11.447891 10.363326 9.135156 31 C 8.963800 10.093224 10.176064 9.142621 7.883907 32 H 7.917728 8.355816 8.079512 7.322084 6.826714 33 H 9.088033 10.045285 10.103817 9.211421 8.163309 34 H 5.109462 5.999503 5.842552 4.729567 3.542739 35 H 6.797255 8.065738 8.394293 7.543093 6.170718 36 H 2.929111 4.246171 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267697 9.061011 8.686968 7.420019 6.437877 42 H 11.917874 12.915114 12.748391 11.548523 10.429307 43 H 11.041042 12.199884 12.307099 11.269285 10.008641 44 H 7.079163 8.231557 8.542489 7.773687 6.544836 45 H 5.410658 6.504524 6.799886 6.087520 4.905398 46 H 6.455633 7.444957 7.325061 6.171704 4.940302 47 H 6.781539 7.939881 8.095308 7.133416 5.819742 48 H 7.837391 8.942275 8.944816 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632448 5.621144 6.441422 7.202622 7.212409 33 H 3.159426 3.675130 4.079825 4.074784 3.605332 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036651 4.988414 5.045191 4.093228 36 H 7.308963 8.319971 9.601900 10.029281 9.214236 37 H 8.332932 9.145092 10.510856 11.152272 10.504640 38 H 10.048677 10.634196 12.017449 12.841763 12.370593 39 H 8.152593 8.197123 9.483146 10.611965 10.585459 40 H 5.907112 6.143088 7.482433 8.487858 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319674 3.649364 4.728940 5.435008 5.218838 47 H 4.008403 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475125 0.000000 33 H 3.110159 4.160921 0.000000 34 H 4.435052 5.010013 4.969374 0.000000 35 H 2.826931 7.126644 4.785356 3.487392 0.000000 36 H 7.859428 8.783194 8.577365 5.236169 5.210873 37 H 9.129099 8.378769 9.263257 5.637367 6.806617 38 H 11.024131 9.108254 10.881014 7.021758 8.932116 39 H 9.440387 7.369207 9.486263 5.014742 8.081939 40 H 7.132120 6.466893 7.583401 2.759736 5.632368 41 H 3.363347 5.283852 4.234951 3.181685 4.520639 42 H 3.383818 7.982228 4.839165 6.933179 6.051494 43 H 2.132395 7.998786 4.107303 6.554534 4.561650 44 H 2.797581 5.158134 2.682907 3.643480 2.564175 45 H 4.097904 4.599052 3.786459 2.557940 3.027843 46 H 4.243009 7.410249 6.252575 2.657548 3.060027 47 H 4.430190 8.593115 6.840824 3.887165 2.515055 48 H 3.071197 7.888896 5.748345 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.708747 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818523 10.104432 7.357858 5.461422 42 H 11.090582 12.234553 13.913015 11.588417 9.506428 43 H 9.720788 11.144207 13.114232 11.544331 9.240895 44 H 6.057828 7.089684 9.035806 8.288322 6.108113 45 H 4.862741 5.513377 7.320669 6.657493 4.598216 46 H 5.800478 6.886165 8.469143 6.398770 4.061220 47 H 5.352204 6.962533 8.868297 7.552943 5.162324 48 H 6.692198 8.111072 9.929696 8.105334 5.719439 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970749 4.510909 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490853 6.388981 6.052362 4.763452 4.409808 47 H 4.893707 6.871958 5.985337 4.911935 4.828101 48 H 3.557459 5.133457 4.547527 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715848804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000005 -0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3110 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2149 307. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000413 0.000000066 2 9 0.000000317 0.000000929 0.000000518 3 9 -0.000000157 0.000000524 0.000000023 4 8 -0.000000110 0.000000008 -0.000000071 5 7 0.000000573 -0.000000143 0.000000428 6 7 0.000000527 -0.000000484 0.000000269 7 7 0.000000811 -0.000000365 0.000000502 8 7 -0.000000151 0.000000065 -0.000000234 9 7 -0.000000436 -0.000001832 -0.000000871 10 6 0.000000632 -0.000000559 0.000000432 11 6 0.000000602 0.000000056 0.000000603 12 6 0.000000351 0.000000185 0.000000352 13 6 0.000000075 0.000000273 0.000000135 14 6 -0.000000068 0.000000550 0.000000107 15 6 -0.000000416 0.000000670 -0.000000146 16 6 -0.000000205 0.000000347 -0.000000075 17 6 -0.000000145 0.000000081 -0.000000073 18 6 -0.000000228 -0.000000212 -0.000000032 19 6 -0.000000597 -0.000001436 -0.000000956 20 6 -0.000000218 -0.000000503 -0.000000344 21 6 -0.000000172 -0.000000745 -0.000000304 22 6 -0.000000217 -0.000001060 -0.000000527 23 6 -0.000000294 -0.000001217 -0.000000588 24 6 -0.000000426 -0.000000971 -0.000000574 25 6 -0.000000330 -0.000000638 -0.000000488 26 6 0.000000135 0.000000504 0.000000169 27 6 -0.000000098 0.000000426 0.000000121 28 6 0.000000008 0.000000591 0.000000174 29 6 0.000000119 0.000000923 0.000000307 30 6 0.000000170 0.000001052 0.000000478 31 6 0.000000197 0.000000790 0.000000453 32 1 0.000000715 -0.000000866 0.000000345 33 1 0.000000723 0.000000236 0.000000677 34 1 -0.000000111 -0.000000066 -0.000000148 35 1 0.000000032 0.000000740 0.000000228 36 1 -0.000000104 0.000000025 -0.000000087 37 1 -0.000000080 -0.000000617 -0.000000225 38 1 -0.000000205 -0.000001203 -0.000000506 39 1 -0.000000529 -0.000001074 -0.000000771 40 1 -0.000000404 -0.000000494 -0.000000512 41 1 -0.000000162 0.000000199 -0.000000075 42 1 0.000000103 0.000001078 0.000000374 43 1 0.000000303 0.000001267 0.000000613 44 1 0.000000502 0.000000352 0.000000521 45 1 0.000000363 0.000000007 0.000000294 46 1 -0.000000519 0.000000486 -0.000000300 47 1 -0.000000509 0.000000840 -0.000000194 48 1 -0.000000399 0.000000868 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000065 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.73D-11 DEPred=-3.26D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.08942170D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 -0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 -0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.332697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977380 7.926555 6.672183 2 9 0 -1.993567 10.817265 2.821847 3 9 0 2.363513 9.382162 -0.058480 4 8 0 1.085024 8.419777 4.465488 5 7 0 1.126415 11.195069 5.090715 6 7 0 2.138402 10.916503 5.943539 7 7 0 2.709344 12.614108 4.570782 8 7 0 -0.491443 7.381736 6.489789 9 7 0 3.767698 4.254687 11.992294 10 6 0 3.059592 11.790662 5.592804 11 6 0 1.488282 12.206421 4.283109 12 6 0 -0.102273 10.427902 5.114151 13 6 0 -0.055353 9.191505 4.177612 14 6 0 -1.350366 8.337807 4.372579 15 6 0 -1.366122 7.115857 3.443467 16 6 0 -1.476990 7.878972 5.802318 17 6 0 -2.193321 7.229856 8.033586 18 6 0 -0.873921 7.013855 7.765435 19 6 0 2.984742 4.723107 11.280308 20 6 0 0.121509 6.431387 8.682720 21 6 0 -0.114435 6.372577 10.060447 22 6 0 0.817921 5.811126 10.914693 23 6 0 2.013827 5.303049 10.398448 24 6 0 2.264784 5.363789 9.025185 25 6 0 1.323264 5.924410 8.178965 26 6 0 0.067493 9.650292 2.727966 27 6 0 1.176723 9.297953 1.963403 28 6 0 1.279837 9.738279 0.655702 29 6 0 0.315420 10.527910 0.056548 30 6 0 -0.796429 10.886778 0.807901 31 6 0 -0.896778 10.445729 2.113918 32 1 0 4.015601 11.841410 6.094836 33 1 0 0.838764 12.610025 3.519918 34 1 0 0.919195 7.979464 5.321638 35 1 0 -2.207799 8.972065 4.139028 36 1 0 -2.743542 7.004364 8.934268 37 1 0 -1.027685 6.783438 10.475223 38 1 0 0.628447 5.771567 11.980921 39 1 0 3.192479 4.970016 8.626592 40 1 0 1.512554 5.966380 7.113642 41 1 0 1.953100 8.681970 2.395778 42 1 0 0.435079 10.851233 -0.970227 43 1 0 -1.586103 11.502940 0.395126 44 1 0 -0.929081 11.081866 4.838024 45 1 0 -0.242554 10.104477 6.144844 46 1 0 -0.482489 6.499396 3.616556 47 1 0 -2.255761 6.510081 3.627327 48 1 0 -1.374977 7.425233 2.397046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914181 0.000000 3 F 8.714686 5.416636 0.000000 4 O 4.649290 4.234056 4.798646 0.000000 5 N 5.479540 3.876181 5.597432 2.845148 0.000000 6 N 5.970087 5.179573 6.199122 3.086726 1.352415 7 N 7.663411 5.329614 5.656424 4.499101 2.188530 8 N 2.551466 5.245286 7.418376 2.767774 4.372228 9 N 9.342499 12.663202 13.171328 9.010966 10.137903 10 C 7.248545 5.844665 6.182427 4.066032 2.084225 11 C 6.630766 4.023469 5.252795 3.812420 1.343877 12 C 4.117092 2.997208 5.824928 2.421364 1.448713 13 C 4.044901 2.870168 4.881776 1.406733 2.498921 14 C 2.846837 2.994359 5.875190 2.438540 3.848911 15 C 3.698377 3.805328 5.595529 2.958522 5.056297 16 C 1.734963 4.217064 7.166450 2.939984 4.275582 17 C 1.718592 6.330216 9.533032 4.989467 5.950131 18 C 2.540229 6.337081 8.792241 4.087020 5.351451 19 C 8.188028 11.552830 12.274398 7.982235 9.146078 20 C 3.985085 7.619665 9.494326 4.760998 6.050207 21 C 4.700174 8.699639 10.843916 6.077277 7.035224 22 C 6.072746 9.922703 11.642666 6.961942 7.937300 23 C 6.758697 10.191695 11.229816 6.765846 7.979689 24 C 6.291636 9.292758 9.933279 5.614422 7.125993 25 C 4.977401 7.977475 8.994091 4.480349 6.111946 26 C 5.272510 2.370360 3.620481 2.359771 3.015002 27 C 6.427279 3.618835 2.345969 2.653306 3.658095 28 C 7.589749 4.070819 1.345819 4.036195 4.670665 29 C 7.834297 3.614143 2.349607 4.947249 5.142534 30 C 6.921653 2.343918 3.605512 4.796239 4.704771 31 C 5.608290 1.357258 4.059555 3.682649 3.676430 32 H 8.034999 6.918918 6.829392 4.790681 3.126245 33 H 6.814295 3.423943 5.054591 4.302665 2.133599 34 H 4.124327 4.773494 5.744500 0.976916 3.230538 35 H 2.846440 2.277197 6.219658 3.354741 4.118792 36 H 2.454006 7.243090 10.611571 6.052380 6.878334 37 H 4.423928 8.705104 11.367167 6.577085 7.286670 38 H 6.769687 10.780661 12.688342 7.981429 8.782784 39 H 7.115335 9.735525 9.776742 5.801465 7.451331 40 H 4.919012 7.365016 7.989432 3.635197 5.619655 41 H 6.570231 4.507461 2.584973 2.259647 3.776475 42 H 8.865949 4.503254 2.590041 5.990109 6.109925 43 H 7.357148 2.554438 4.505876 5.762696 5.431491 44 H 4.185171 2.295237 6.140514 3.358886 2.074061 45 H 3.535634 3.823142 6.767167 2.724135 2.043197 46 H 4.195012 4.643158 5.469548 2.620238 5.177940 47 H 3.434863 4.389690 6.570518 3.938312 5.960682 48 H 4.593018 3.474046 4.882160 3.364399 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439487 6.426923 0.000000 9 N 9.144497 11.228485 7.628649 0.000000 10 C 1.317482 1.358406 5.731758 9.911902 0.000000 11 C 2.200812 1.319075 5.662713 11.307402 2.087384 12 C 2.438696 3.602768 3.364960 10.019686 3.476148 13 C 3.302527 4.417278 2.968434 10.002857 4.296658 14 C 4.614011 5.899770 2.476772 10.046219 5.732267 15 C 5.742557 6.936211 3.180540 10.374239 6.786780 16 C 4.724151 6.439223 1.300447 8.885831 5.993813 17 C 6.059991 8.063332 2.302774 7.749629 7.372345 18 C 5.255859 7.376207 1.381629 6.857403 6.558257 19 C 8.219218 10.361539 6.488548 1.157307 9.072136 20 C 5.629141 7.863267 2.467351 5.383864 6.848485 21 C 6.532340 8.778774 3.729629 4.825811 7.706486 22 C 7.247131 9.492273 4.874528 3.504984 8.312788 23 C 7.167467 9.375341 5.086741 2.591423 8.141066 24 C 6.351783 8.520943 4.254073 3.506079 7.329233 25 C 5.530151 7.726077 2.875809 4.827495 6.641986 26 C 4.028879 4.377163 4.428325 11.341598 4.662739 27 C 4.402955 4.488233 5.190649 11.520692 4.788668 28 C 5.485122 5.063766 6.536612 12.836571 5.635137 29 C 6.175025 5.519185 7.206666 13.918821 6.306754 30 C 5.915142 5.425254 6.682978 13.780658 6.211376 31 C 4.909170 4.872593 5.357293 12.556617 5.437311 32 H 2.098146 2.150840 6.352804 9.612483 1.081002 33 H 3.229708 2.145554 6.158294 12.254447 3.146472 34 H 3.240281 5.024772 1.926592 8.153870 4.379504 35 H 5.091814 6.134264 3.316791 10.937733 6.148444 36 H 6.934166 8.957857 3.345121 7.701201 8.231062 37 H 6.902354 9.100798 4.065611 5.629546 8.100379 38 H 8.074671 10.298576 5.830894 3.486539 9.107580 39 H 6.608370 8.666900 4.894242 3.488627 7.466106 40 H 5.124894 7.217391 2.531487 5.640639 6.215186 41 H 4.196914 4.556782 4.942401 10.723186 4.594482 42 H 7.120796 6.243619 8.279353 14.921384 7.130495 43 H 6.708259 6.092754 7.438247 14.686547 6.977185 44 H 3.264806 3.956933 4.075636 10.947770 4.120872 45 H 2.523660 4.182059 2.755767 9.192108 3.748617 46 H 5.638684 6.963336 3.005674 9.656903 6.667037 47 H 6.640035 7.924741 3.473657 10.551849 7.746006 48 H 6.091832 6.952067 4.187251 11.338794 6.995373 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388754 1.551769 0.000000 14 C 4.799177 2.544831 1.563288 0.000000 15 C 5.896308 3.918947 2.562303 1.535141 0.000000 16 C 5.461469 2.976654 2.526552 1.506891 2.481696 17 C 7.237850 4.808647 4.825714 3.916773 4.665453 18 C 6.683512 4.390953 4.276060 3.673054 4.351100 19 C 10.353752 8.949628 8.925081 8.920536 9.277465 20 C 7.387534 5.362546 5.286354 4.937426 5.489200 21 C 8.365409 6.396222 6.523618 6.143411 6.775220 22 C 9.237266 7.470452 7.588006 7.340630 7.892502 23 C 9.237430 7.659359 7.622362 7.539141 7.942423 24 C 8.361331 6.822345 6.597986 6.600064 6.885405 25 C 7.393821 5.630869 5.346525 5.240359 5.574701 26 C 3.312235 2.515428 1.525467 2.537260 2.998425 27 C 3.733267 3.583270 2.536151 3.621075 3.663085 28 C 4.392408 4.718429 3.805988 4.763871 4.652938 29 C 4.696469 5.075808 4.348174 5.118546 5.093222 30 C 4.363305 4.385911 3.844229 4.417129 4.635796 31 C 3.673409 3.103700 2.557324 3.122599 3.616079 32 H 3.130963 4.462805 5.222108 6.635888 7.636986 33 H 1.080384 2.861605 3.594201 4.875568 5.920578 34 H 4.389710 2.661070 1.930695 2.485967 3.081561 35 H 4.913535 2.739265 2.163947 1.091797 2.153539 36 H 8.161066 5.769766 5.885212 4.952577 5.662032 37 H 8.607038 6.548251 6.812057 6.305748 7.047739 38 H 10.069904 8.328741 8.547233 8.269714 8.869810 39 H 8.610208 7.278815 6.939943 7.076446 7.228434 40 H 6.852051 5.148864 4.634656 4.618810 4.803983 41 H 4.024901 3.829150 2.732845 3.865111 3.816752 42 H 5.526600 6.122713 5.430972 6.168524 6.056241 43 H 5.006309 5.062278 4.689683 5.088592 5.346707 44 H 2.723269 1.089737 2.184722 2.814956 4.226703 45 H 3.298486 1.089316 2.176824 2.736658 4.182307 46 H 6.074402 4.221436 2.782926 2.168995 1.091234 47 H 6.848079 4.711421 3.512071 2.171572 1.091891 48 H 5.883472 4.244816 2.833997 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737888 6.605856 5.700100 0.000000 20 C 3.598252 2.533252 1.473622 4.226558 0.000000 21 C 4.717779 3.027352 2.501027 3.716681 1.399021 22 C 5.973188 4.402403 3.771831 2.452055 2.418970 23 C 6.320252 5.196658 4.265994 1.434116 2.792442 24 C 5.542012 4.933577 3.763132 2.452426 2.418817 25 C 4.160552 3.753891 2.487071 3.717791 1.398217 26 C 3.869709 6.254550 5.763085 10.292233 6.769296 27 C 4.877804 7.244401 6.563979 10.535791 7.381050 28 C 6.127380 8.531600 7.912614 11.871854 8.758441 29 C 6.575978 8.989109 8.555119 12.914868 9.551437 30 C 5.869776 8.217963 7.963217 12.726328 9.094278 31 C 4.530914 6.860418 6.611953 11.482043 7.765373 32 H 6.779015 7.973450 7.071323 8.866907 7.150486 33 H 5.740638 7.649376 7.230133 11.270863 8.083597 34 H 2.445988 4.195753 3.181166 7.097613 3.785462 35 H 2.120252 4.266508 4.331818 9.798675 5.703145 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820592 2.742186 2.723910 4.581779 2.158160 38 H 6.859238 5.066600 4.644428 2.672500 3.401540 39 H 6.184051 5.870722 4.631898 2.673262 3.401413 40 H 3.783510 4.021962 2.686503 4.590662 2.147846 41 H 4.900495 7.147470 6.293479 9.781195 6.924269 42 H 7.639222 10.054427 9.630719 13.933066 10.621335 43 H 6.510206 8.773485 8.659131 13.614182 9.865131 44 H 3.389483 5.162161 5.012134 9.861787 6.124735 45 H 2.567885 3.954275 3.546391 8.108489 4.479392 46 H 2.769444 4.792773 4.198938 8.597092 5.102495 47 H 2.685318 4.465098 4.391720 9.445860 5.587003 48 H 3.436883 5.698986 5.407392 10.257728 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409939 2.784315 2.406048 1.384501 0.000000 26 C 8.033790 9.073303 9.029010 7.928251 6.721053 27 C 8.705575 9.613131 9.370698 8.156611 7.073577 28 C 10.085692 10.994671 10.729916 9.494974 8.434867 29 C 10.841106 11.849045 11.710621 10.531126 9.390507 30 C 10.317594 11.424343 11.447889 10.363310 9.135140 31 C 8.963813 10.093234 10.176060 9.142604 7.883889 32 H 7.917790 8.355866 8.079501 7.322014 6.826651 33 H 9.088061 10.045305 10.103803 9.211375 8.163265 34 H 5.109481 5.999518 5.842552 4.729549 3.542717 35 H 6.797258 8.065740 8.394292 7.543089 6.170714 36 H 2.929102 4.246166 5.260310 5.270967 4.275009 37 H 1.083914 2.131850 3.383525 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388396 2.140786 1.082823 41 H 8.267718 9.061031 8.686974 7.420008 6.437864 42 H 11.917890 12.915129 12.748394 11.548512 10.429294 43 H 11.041054 12.199892 12.307095 11.269269 10.008625 44 H 7.079177 8.231562 8.542467 7.773641 6.544791 45 H 5.410679 6.504532 6.799862 6.087466 4.905344 46 H 6.455639 7.444970 7.325086 6.171740 4.940337 47 H 6.781535 7.939884 8.095331 7.133455 5.819780 48 H 7.837395 8.942284 8.944835 7.837706 6.554660 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632439 5.621134 6.441408 7.202607 7.212395 33 H 3.159441 3.675156 4.079853 4.074804 3.605340 34 H 3.200655 3.616970 4.999445 5.880501 5.636458 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308969 8.319975 9.601902 10.029284 9.214240 37 H 8.332962 9.145123 10.510886 11.152300 10.504665 38 H 10.048699 10.634222 12.017475 12.841786 12.370612 39 H 8.152564 8.197097 9.483123 10.611942 10.585433 40 H 5.907077 6.143055 7.482404 8.487830 8.324908 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916946 4.971737 4.037023 45 H 3.460847 4.488794 5.708104 6.128456 5.422336 46 H 3.319671 3.649359 4.728934 5.435002 5.218834 47 H 4.008402 4.724703 5.634915 5.958556 5.406875 48 H 2.672287 3.194730 3.928168 4.238158 3.852583 31 32 33 34 35 31 C 0.000000 32 H 6.475114 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010009 4.969381 0.000000 35 H 2.826930 7.126643 4.785352 3.487394 0.000000 36 H 7.859433 8.783245 8.577384 5.236178 5.210872 37 H 9.129125 8.378878 9.263315 5.637399 6.806624 38 H 11.024148 9.108337 10.881052 7.021781 8.932120 39 H 9.440359 7.369083 9.486191 5.014710 8.081932 40 H 7.132088 6.466776 7.583327 2.759685 5.632361 41 H 3.363346 5.283844 4.234980 3.181686 4.520637 42 H 3.383818 7.982212 4.839185 6.933180 6.051492 43 H 2.132396 7.998771 4.107303 6.554534 4.561649 44 H 2.797582 5.158135 2.682899 3.643473 2.564172 45 H 4.097905 4.599056 3.786456 2.557931 3.027845 46 H 4.243006 7.410250 6.252586 2.657560 3.060027 47 H 4.430188 8.593117 6.840828 3.887174 2.515055 48 H 3.071194 7.888891 5.748353 3.758142 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.708736 2.456376 0.000000 39 H 6.282482 4.951335 4.297472 0.000000 40 H 4.744095 4.291925 4.950758 2.470609 0.000000 41 H 8.223421 8.818556 10.104460 7.357833 5.461387 42 H 11.090583 12.234580 13.913038 11.588395 9.506402 43 H 9.720792 11.144231 13.114248 11.544305 9.240867 44 H 6.057846 7.089726 9.035825 8.288257 6.108044 45 H 4.862770 5.513431 7.320694 6.657418 4.598132 46 H 5.800466 6.886162 8.469150 6.398816 4.061269 47 H 5.352183 6.962512 8.868291 7.552997 5.162383 48 H 6.692187 8.111069 9.929701 8.105367 5.719472 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970754 4.510912 0.000000 45 H 4.571643 7.186171 6.067955 1.770419 0.000000 46 H 3.490848 6.388975 6.052358 4.763450 4.409809 47 H 4.893703 6.871952 5.985333 4.911933 4.828103 48 H 3.557456 5.133450 4.547522 4.419068 4.744125 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724471 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713938889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000008 -0.000015 0.000018 Rot= 1.000000 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3442 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2784 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 0.000000531 0.000000139 2 9 0.000000321 0.000000932 0.000000518 3 9 -0.000000085 0.000000513 0.000000011 4 8 -0.000000032 -0.000000018 -0.000000051 5 7 0.000000524 0.000000138 0.000000273 6 7 0.000000490 -0.000000439 0.000000537 7 7 0.000000633 -0.000000203 0.000000643 8 7 -0.000000118 -0.000000089 -0.000000135 9 7 -0.000000451 -0.000001835 -0.000000898 10 6 0.000000713 -0.000000717 0.000000239 11 6 0.000000774 -0.000000170 0.000000464 12 6 0.000000333 0.000000009 0.000000337 13 6 0.000000009 0.000000367 0.000000129 14 6 -0.000000187 0.000000442 0.000000023 15 6 -0.000000361 0.000000744 -0.000000132 16 6 0.000000038 0.000000285 0.000000093 17 6 -0.000000133 0.000000054 -0.000000128 18 6 -0.000000162 -0.000000039 -0.000000281 19 6 -0.000000530 -0.000001469 -0.000000892 20 6 -0.000000250 -0.000000518 -0.000000357 21 6 -0.000000186 -0.000000641 -0.000000335 22 6 -0.000000103 -0.000001093 -0.000000472 23 6 -0.000000378 -0.000001185 -0.000000605 24 6 -0.000000413 -0.000001041 -0.000000571 25 6 -0.000000379 -0.000000699 -0.000000532 26 6 0.000000005 0.000000517 0.000000296 27 6 0.000000036 0.000000427 0.000000026 28 6 -0.000000135 0.000000697 0.000000165 29 6 0.000000064 0.000000915 0.000000387 30 6 0.000000260 0.000000988 0.000000450 31 6 0.000000185 0.000000871 0.000000340 32 1 0.000000705 -0.000000846 0.000000371 33 1 0.000000730 0.000000214 0.000000709 34 1 -0.000000135 -0.000000114 -0.000000156 35 1 0.000000007 0.000000735 0.000000226 36 1 -0.000000110 0.000000039 -0.000000075 37 1 -0.000000056 -0.000000541 -0.000000225 38 1 -0.000000172 -0.000001134 -0.000000498 39 1 -0.000000572 -0.000001139 -0.000000774 40 1 -0.000000446 -0.000000522 -0.000000510 41 1 -0.000000110 0.000000179 -0.000000062 42 1 0.000000092 0.000001070 0.000000417 43 1 0.000000329 0.000001226 0.000000627 44 1 0.000000485 0.000000390 0.000000512 45 1 0.000000357 -0.000000014 0.000000325 46 1 -0.000000508 0.000000465 -0.000000294 47 1 -0.000000523 0.000000838 -0.000000186 48 1 -0.000000403 0.000000875 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000058 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 2.96D-11 DEPred=-3.33D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-7.16308420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Quartic linear search produced a step of -0.76964. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 0.00000 3.24767 R3 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 -0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 -0.00000 0.00000 -0.00000 2.61090 R15 2.18699 0.00000 -0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 0.00000 2.95419 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 -0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 -0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R31 2.78474 0.00000 -0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 -0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R37 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R40 2.61633 0.00000 -0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 0.00000 2.63181 R45 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61343 -0.00000 -0.00000 0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 -0.00000 0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 -0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 -0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 -0.00000 0.00000 -3.12635 D102 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D105 -0.01220 -0.00000 -0.00000 0.00000 -0.00000 -0.01220 D106 3.12624 -0.00000 -0.00000 0.00000 -0.00000 3.12624 D107 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D108 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D109 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D110 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D122 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.864328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977371 7.926579 6.672190 2 9 0 -1.993575 10.817254 2.821838 3 9 0 2.363523 9.382175 -0.058473 4 8 0 1.085029 8.419793 4.465494 5 7 0 1.126399 11.195080 5.090719 6 7 0 2.138376 10.916526 5.943559 7 7 0 2.709332 12.614114 4.570786 8 7 0 -0.491440 7.381731 6.489786 9 7 0 3.767691 4.254655 11.992282 10 6 0 3.059569 11.790681 5.592823 11 6 0 1.488274 12.206421 4.283104 12 6 0 -0.102286 10.427909 5.114149 13 6 0 -0.055354 9.191510 4.177612 14 6 0 -1.350361 8.337801 4.372576 15 6 0 -1.366099 7.115847 3.443471 16 6 0 -1.476986 7.878973 5.802318 17 6 0 -2.193313 7.229877 8.033593 18 6 0 -0.873916 7.013861 7.765436 19 6 0 2.984737 4.723082 11.280299 20 6 0 0.121512 6.431386 8.682719 21 6 0 -0.114412 6.372615 10.060451 22 6 0 0.817942 5.811156 10.914694 23 6 0 2.013824 5.303032 10.398441 24 6 0 2.264762 5.363733 9.025173 25 6 0 1.323244 5.924363 8.178956 26 6 0 0.067492 9.650295 2.727966 27 6 0 1.176727 9.297963 1.963406 28 6 0 1.279842 9.738287 0.655705 29 6 0 0.315421 10.527909 0.056546 30 6 0 -0.796432 10.886771 0.807895 31 6 0 -0.896782 10.445724 2.113913 32 1 0 4.015572 11.841437 6.094866 33 1 0 0.838765 12.610015 3.519901 34 1 0 0.919197 7.979471 5.321638 35 1 0 -2.207799 8.972049 4.139018 36 1 0 -2.743531 7.004395 8.934278 37 1 0 -1.027643 6.783513 10.475231 38 1 0 0.628484 5.771627 11.980926 39 1 0 3.192438 4.969925 8.626574 40 1 0 1.512517 5.966305 7.113628 41 1 0 1.953108 8.681985 2.395784 42 1 0 0.435081 10.851232 -0.970229 43 1 0 -1.586109 11.502927 0.395117 44 1 0 -0.929096 11.081868 4.838017 45 1 0 -0.242571 10.104484 6.144841 46 1 0 -0.482462 6.499393 3.616570 47 1 0 -2.255734 6.510064 3.627327 48 1 0 -1.374949 7.425217 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914170 0.000000 3 F 8.714685 5.416636 0.000000 4 O 4.649286 4.234056 4.798647 0.000000 5 N 5.479514 3.876185 5.597435 2.845143 0.000000 6 N 5.970055 5.179577 6.199138 3.086729 1.352415 7 N 7.663385 5.329621 5.656417 4.499087 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372234 9 N 9.342498 12.663212 13.171327 9.010970 10.137923 10 C 7.248514 5.844671 6.182437 4.066026 2.084225 11 C 6.630744 4.023476 5.252782 3.812404 1.343877 12 C 4.117068 2.997208 5.824928 2.421363 1.448713 13 C 4.044892 2.870168 4.881776 1.406733 2.498920 14 C 2.846838 2.994361 5.875189 2.438540 3.848910 15 C 3.698393 3.805335 5.595528 2.958519 5.056295 16 C 1.734963 4.217063 7.166450 2.939984 4.275576 17 C 1.718592 6.330209 9.533031 4.989464 5.950112 18 C 2.540229 6.337081 8.792240 4.087019 5.351445 19 C 8.188027 11.552839 12.274397 7.982238 9.146097 20 C 3.985085 7.619669 9.494325 4.760999 6.050211 21 C 4.700175 8.699631 10.843903 6.077264 7.035199 22 C 6.072747 9.922700 11.642655 6.961933 7.937284 23 C 6.758696 10.191703 11.229815 6.765849 7.979704 24 C 6.291634 9.292776 9.933291 5.614440 7.126037 25 C 4.977399 7.977492 8.994103 4.480370 6.111990 26 C 5.272504 2.370360 3.620481 2.359772 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658097 28 C 7.589746 4.070819 1.345819 4.036196 4.670669 29 C 7.834293 3.614143 2.349607 4.947249 5.142538 30 C 6.921646 2.343918 3.605512 4.796239 4.704776 31 C 5.608282 1.357258 4.059555 3.682649 3.676435 32 H 8.034965 6.918924 6.829408 4.790677 3.126245 33 H 6.814278 3.423950 5.054562 4.302645 2.133599 34 H 4.124321 4.773495 5.744498 0.976916 3.230542 35 H 2.846438 2.277199 6.219656 3.354741 4.118796 36 H 2.454006 7.243083 10.611570 6.052376 6.878310 37 H 4.423931 8.705086 11.367145 6.577061 7.286617 38 H 6.769689 10.780651 12.688324 7.981412 8.782752 39 H 7.115333 9.735551 9.776763 5.801495 7.451399 40 H 4.919008 7.365043 7.989457 3.635239 5.619728 41 H 6.570229 4.507461 2.584973 2.259647 3.776476 42 H 8.865945 4.503254 2.590041 5.990109 6.109930 43 H 7.357141 2.554438 4.505876 5.762696 5.431496 44 H 4.185149 2.295237 6.140514 3.358886 2.074062 45 H 3.535604 3.823141 6.767168 2.724135 2.043196 46 H 4.195026 4.643165 5.469553 2.620235 5.177936 47 H 3.434889 4.389696 6.570516 3.938310 5.960681 48 H 4.593033 3.474055 4.882156 3.364393 5.265403 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439491 6.426923 0.000000 9 N 9.144519 11.228502 7.628647 0.000000 10 C 1.317482 1.358406 5.731758 9.911922 0.000000 11 C 2.200812 1.319075 5.662716 11.307420 2.087384 12 C 2.438696 3.602768 3.364969 10.019705 3.476148 13 C 3.302530 4.417273 2.968438 10.002864 4.296657 14 C 4.614011 5.899767 2.476771 10.046216 5.732265 15 C 5.742556 6.936204 3.180528 10.374217 6.786776 16 C 4.724142 6.439215 1.300447 8.885830 5.993803 17 C 6.059963 8.063310 2.302774 7.749628 7.372317 18 C 5.255848 7.376198 1.381629 6.857402 6.558244 19 C 8.219238 10.361554 6.488547 1.157307 9.072152 20 C 5.629140 7.863265 2.467351 5.383864 6.848480 21 C 6.532303 8.778739 3.729626 4.825811 7.706445 22 C 7.247105 9.492248 4.874526 3.504984 8.312757 23 C 7.167482 9.375351 5.086740 2.591423 8.141077 24 C 6.351836 8.520987 4.254074 3.506078 7.329284 25 C 5.530202 7.726118 2.875812 4.827494 6.642033 26 C 4.028889 4.377160 4.428328 11.341603 4.662744 27 C 4.402969 4.488226 5.190650 11.520694 4.788674 28 C 5.485137 5.063762 6.536613 12.836572 5.635147 29 C 6.175040 5.519187 7.206667 13.918824 6.306766 30 C 5.915153 5.425260 6.682980 13.780664 6.211387 31 C 4.909178 4.872597 5.357296 12.556624 5.437319 32 H 2.098146 2.150840 6.352803 9.612503 1.081002 33 H 3.229708 2.145554 6.158297 12.254464 3.146472 34 H 3.240289 5.024767 1.926593 8.153874 4.379504 35 H 5.091817 6.134268 3.316793 10.937735 6.148447 36 H 6.934132 8.957830 3.345121 7.701199 8.231028 37 H 6.902284 9.100734 4.065606 5.629547 8.100305 38 H 8.074625 10.298531 5.830890 3.486539 9.107528 39 H 6.608455 8.666974 4.894245 3.488627 7.466192 40 H 5.124983 7.217464 2.531493 5.640639 6.215270 41 H 4.196928 4.556769 4.942401 10.723186 4.594486 42 H 7.120811 6.243622 8.279354 14.921387 7.130508 43 H 6.708269 6.092764 7.438250 14.686554 6.977197 44 H 3.264804 3.956937 4.075647 10.947792 4.120873 45 H 2.523655 4.182060 2.755778 9.192131 3.748614 46 H 5.638682 6.963325 3.005656 9.656873 6.667029 47 H 6.640033 7.924735 3.473644 10.551824 7.746001 48 H 6.091833 6.952060 4.187240 11.338770 6.995370 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544832 1.563288 0.000000 15 C 5.896302 3.918946 2.562302 1.535141 0.000000 16 C 5.461464 2.976651 2.526551 1.506891 2.481696 17 C 7.237834 4.808633 4.825708 3.916772 4.665458 18 C 6.683507 4.390952 4.276059 3.673052 4.351094 19 C 10.353768 8.949646 8.925087 8.920533 9.277444 20 C 7.387536 5.362553 5.286356 4.937424 5.489188 21 C 8.365383 6.396206 6.523608 6.143407 6.775214 22 C 9.237248 7.470445 7.587999 7.340626 7.892492 23 C 9.237442 7.659375 7.622367 7.539139 7.942404 24 C 8.361371 6.822382 6.598005 6.600064 6.885379 25 C 7.393859 5.630906 5.346545 5.240360 5.574676 26 C 3.312228 2.515428 1.525467 2.537261 2.998426 27 C 3.733255 3.583271 2.536151 3.621075 3.663084 28 C 4.392397 4.718430 3.805988 4.763870 4.652939 29 C 4.696464 5.075808 4.348174 5.118547 5.093225 30 C 4.363306 4.385911 3.844229 4.417130 4.635801 31 C 3.673409 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222109 6.635886 7.636981 33 H 1.080384 2.861606 3.594191 4.875565 5.920570 34 H 4.389705 2.661076 1.930696 2.485963 3.081547 35 H 4.913540 2.739269 2.163948 1.091797 2.153539 36 H 8.161046 5.769749 5.885205 4.952577 5.662040 37 H 8.606986 6.548214 6.812034 6.305740 7.047741 38 H 10.069870 8.328722 8.547219 8.269708 8.869804 39 H 8.610272 7.278868 6.939972 7.076448 7.228402 40 H 6.852117 5.148924 4.634692 4.618813 4.803949 41 H 4.024885 3.829151 2.732846 3.865110 3.816749 42 H 5.526596 6.122713 5.430972 6.168525 6.056244 43 H 5.006314 5.062278 4.689683 5.088593 5.346714 44 H 2.723275 1.089737 2.184722 2.814960 4.226707 45 H 3.298489 1.089316 2.176824 2.736657 4.182304 46 H 6.074392 4.221434 2.782927 2.168995 1.091234 47 H 6.848075 4.711421 3.512070 2.171571 1.091891 48 H 5.883465 4.244816 2.833995 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160553 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292238 6.769297 27 C 4.877804 7.244399 6.563978 10.535793 7.381050 28 C 6.127379 8.531598 7.912613 11.871855 8.758441 29 C 6.575978 8.989107 8.555118 12.914871 9.551438 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860413 6.611953 11.482049 7.765375 32 H 6.779004 7.973418 7.071308 8.866923 7.150478 33 H 5.740635 7.649365 7.230130 11.270878 8.083601 34 H 2.445985 4.195749 3.181164 7.097617 3.785463 35 H 2.120253 4.266508 4.331819 9.798676 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932591 37 H 4.820587 2.742194 2.723910 4.581780 2.158159 38 H 6.859235 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870718 4.631897 2.673261 3.401413 40 H 3.783512 4.021956 2.686502 4.590662 2.147846 41 H 4.900494 7.147469 6.293478 9.781195 6.924268 42 H 7.639222 10.054425 9.630718 13.933068 10.621335 43 H 6.510206 8.773481 8.659130 13.614189 9.865133 44 H 3.389483 5.162149 5.012136 9.861807 6.124744 45 H 2.567879 3.954256 3.546390 8.108510 4.479401 46 H 2.769443 4.792777 4.198928 8.597063 5.102477 47 H 2.685320 4.465109 4.391716 9.445836 5.586991 48 H 3.436883 5.698992 5.407386 10.257706 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073296 9.029014 7.928268 6.721070 27 C 8.705563 9.613122 9.370700 8.156625 7.073592 28 C 10.085680 10.994661 10.729917 9.494987 8.434880 29 C 10.841095 11.849037 11.710624 10.531140 9.390521 30 C 10.317584 11.424337 11.447893 10.363325 9.135155 31 C 8.963804 10.093228 10.176066 9.142620 7.883906 32 H 7.917743 8.355829 8.079511 7.322068 6.826700 33 H 9.088042 10.045292 10.103815 9.211411 8.163300 34 H 5.109470 5.999510 5.842556 4.729567 3.542738 35 H 6.797257 8.065739 8.394294 7.543093 6.170718 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267705 9.061020 8.686974 7.420021 6.437879 42 H 11.917879 12.915121 12.748396 11.548525 10.429307 43 H 11.041045 12.199887 12.307100 11.269285 10.008640 44 H 7.079166 8.231558 8.542484 7.773678 6.544828 45 H 5.410663 6.504526 6.799881 6.087508 4.905387 46 H 6.455628 7.444954 7.325060 6.171705 4.940303 47 H 6.781536 7.939879 8.095309 7.133421 5.819747 48 H 7.837388 8.942273 8.944816 7.837681 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632447 5.621144 6.441423 7.202623 7.212408 33 H 3.159425 3.675131 4.079827 4.074786 3.605331 34 H 3.200655 3.616969 4.999443 5.880500 5.636457 35 H 2.761890 4.036647 4.988409 5.045187 4.093225 36 H 7.308964 8.319972 9.601899 10.029281 9.214236 37 H 8.332940 9.145101 10.510865 11.152279 10.504645 38 H 10.048685 10.634205 12.017458 12.841771 12.370599 39 H 8.152591 8.197122 9.483146 10.611965 10.585457 40 H 5.907108 6.143084 7.482430 8.487855 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971736 4.037022 45 H 3.460847 4.488795 5.708105 6.128457 5.422336 46 H 3.319676 3.649363 4.728940 5.435010 5.218842 47 H 4.008402 4.724701 5.634915 5.958557 5.406878 48 H 2.672287 3.194726 3.928166 4.238161 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475123 0.000000 33 H 3.110157 4.160921 0.000000 34 H 4.435052 5.010010 4.969373 0.000000 35 H 2.826930 7.126646 4.785358 3.487392 0.000000 36 H 7.859428 8.783206 8.577371 5.236174 5.210873 37 H 9.129105 8.378795 9.263273 5.637377 6.806619 38 H 11.024136 9.108275 10.881026 7.021767 8.932118 39 H 9.440384 7.369177 9.486246 5.014738 8.081938 40 H 7.132116 6.466865 7.583383 2.759728 5.632367 41 H 3.363346 5.283853 4.234952 3.181685 4.520636 42 H 3.383818 7.982229 4.839168 6.933178 6.051491 43 H 2.132396 7.998785 4.107302 6.554534 4.561648 44 H 2.797582 5.158135 2.682908 3.643479 2.564180 45 H 4.097904 4.599052 3.786460 2.557938 3.027847 46 H 4.243014 7.410242 6.252574 2.657543 3.060027 47 H 4.430191 8.593112 6.840824 3.887162 2.515054 48 H 3.071201 7.888889 5.748344 3.758128 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818534 10.104443 7.357858 5.461418 42 H 11.090581 12.234560 13.913023 11.588417 9.506425 43 H 9.720787 11.144212 13.114237 11.544329 9.240891 44 H 6.057831 7.089693 9.035810 8.288308 6.108099 45 H 4.862748 5.513390 7.320675 6.657476 4.598197 46 H 5.800472 6.886159 8.469138 6.398774 4.061224 47 H 5.352199 6.962526 8.868293 7.552951 5.162333 48 H 6.692195 8.111069 9.929693 8.105336 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475605 5.970753 4.510911 0.000000 45 H 4.571645 7.186171 6.067954 1.770419 0.000000 46 H 3.490849 6.388983 6.052367 4.763453 4.409805 47 H 4.893699 6.871954 5.985338 4.911938 4.828101 48 H 3.557447 5.133453 4.547531 4.419073 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300804 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715225756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000002 0.000013 -0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2805 2686. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000392 0.000000072 2 9 0.000000316 0.000000912 0.000000536 3 9 -0.000000173 0.000000548 0.000000060 4 8 -0.000000097 -0.000000046 -0.000000054 5 7 0.000000530 -0.000000087 0.000000352 6 7 0.000000546 -0.000000516 0.000000247 7 7 0.000000682 -0.000000355 0.000000546 8 7 -0.000000183 0.000000005 -0.000000187 9 7 -0.000000501 -0.000001809 -0.000000945 10 6 0.000000698 -0.000000523 0.000000438 11 6 0.000000705 0.000000032 0.000000596 12 6 0.000000381 0.000000175 0.000000365 13 6 0.000000059 0.000000198 0.000000147 14 6 -0.000000115 0.000000535 0.000000012 15 6 -0.000000469 0.000000655 -0.000000172 16 6 -0.000000042 0.000000249 0.000000063 17 6 -0.000000088 0.000000190 -0.000000011 18 6 -0.000000177 -0.000000188 -0.000000267 19 6 -0.000000405 -0.000001539 -0.000000760 20 6 -0.000000218 -0.000000490 -0.000000333 21 6 -0.000000227 -0.000000775 -0.000000340 22 6 -0.000000274 -0.000000971 -0.000000490 23 6 -0.000000318 -0.000001212 -0.000000656 24 6 -0.000000439 -0.000001031 -0.000000651 25 6 -0.000000359 -0.000000548 -0.000000509 26 6 0.000000101 0.000000547 0.000000227 27 6 -0.000000031 0.000000413 0.000000076 28 6 0.000000006 0.000000621 0.000000092 29 6 0.000000084 0.000000927 0.000000371 30 6 0.000000208 0.000001007 0.000000470 31 6 0.000000157 0.000000844 0.000000370 32 1 0.000000711 -0.000000851 0.000000368 33 1 0.000000724 0.000000214 0.000000693 34 1 -0.000000080 -0.000000048 -0.000000095 35 1 0.000000056 0.000000806 0.000000247 36 1 -0.000000107 0.000000049 -0.000000078 37 1 -0.000000054 -0.000000581 -0.000000226 38 1 -0.000000179 -0.000001174 -0.000000474 39 1 -0.000000537 -0.000001121 -0.000000774 40 1 -0.000000433 -0.000000536 -0.000000506 41 1 -0.000000132 0.000000196 -0.000000055 42 1 0.000000104 0.000001076 0.000000393 43 1 0.000000319 0.000001247 0.000000622 44 1 0.000000454 0.000000349 0.000000470 45 1 0.000000347 0.000000017 0.000000330 46 1 -0.000000517 0.000000491 -0.000000301 47 1 -0.000000513 0.000000836 -0.000000189 48 1 -0.000000406 0.000000873 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000028 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -4.14D-11 DEPred=-1.86D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.58295011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 -0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 -0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 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0.00000 2.12243 A78 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00000 0.00000 3.11354 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 -0.00000 -0.00000 1.26336 D6 -0.84483 0.00000 0.00000 -0.00000 -0.00000 -0.84483 D7 -2.94322 -0.00000 0.00000 -0.00000 -0.00000 -2.94322 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00000 0.00000 3.11736 D10 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D11 -3.13486 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.771213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977372 7.926579 6.672192 2 9 0 -1.993572 10.817253 2.821838 3 9 0 2.363527 9.382171 -0.058471 4 8 0 1.085028 8.419787 4.465495 5 7 0 1.126402 11.195080 5.090715 6 7 0 2.138385 10.916523 5.943548 7 7 0 2.709328 12.614123 4.570784 8 7 0 -0.491441 7.381732 6.489788 9 7 0 3.767692 4.254653 11.992280 10 6 0 3.059573 11.790684 5.592813 11 6 0 1.488269 12.206428 4.283105 12 6 0 -0.102282 10.427907 5.114149 13 6 0 -0.055353 9.191507 4.177612 14 6 0 -1.350363 8.337803 4.372578 15 6 0 -1.366108 7.115850 3.443471 16 6 0 -1.476987 7.878974 5.802320 17 6 0 -2.193313 7.229879 8.033595 18 6 0 -0.873917 7.013862 7.765438 19 6 0 2.984738 4.723080 11.280298 20 6 0 0.121512 6.431386 8.682720 21 6 0 -0.114418 6.372602 10.060450 22 6 0 0.817936 5.811143 10.914693 23 6 0 2.013825 5.303031 10.398441 24 6 0 2.264767 5.363746 9.025174 25 6 0 1.323250 5.924376 8.178958 26 6 0 0.067494 9.650292 2.727966 27 6 0 1.176730 9.297959 1.963408 28 6 0 1.279846 9.738283 0.655706 29 6 0 0.315426 10.527905 0.056547 30 6 0 -0.796428 10.886768 0.807895 31 6 0 -0.896779 10.445721 2.113913 32 1 0 4.015578 11.841440 6.094852 33 1 0 0.838754 12.610024 3.519908 34 1 0 0.919196 7.979469 5.321641 35 1 0 -2.207799 8.972055 4.139022 36 1 0 -2.743531 7.004397 8.934281 37 1 0 -1.027654 6.783490 10.475231 38 1 0 0.628474 5.771603 11.980924 39 1 0 3.192448 4.969947 8.626576 40 1 0 1.512527 5.966328 7.113632 41 1 0 1.953110 8.681981 2.395787 42 1 0 0.435086 10.851227 -0.970228 43 1 0 -1.586104 11.502924 0.395116 44 1 0 -0.929092 11.081866 4.838017 45 1 0 -0.242566 10.104485 6.144841 46 1 0 -0.482473 6.499394 3.616566 47 1 0 -2.255745 6.510070 3.627330 48 1 0 -1.374961 7.425222 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914172 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649286 4.234056 4.798646 0.000000 5 N 5.479519 3.876184 5.597431 2.845147 0.000000 6 N 5.970063 5.179575 6.199125 3.086729 1.352415 7 N 7.663389 5.329618 5.656420 4.499099 2.188530 8 N 2.551466 5.245289 7.418375 2.767775 4.372236 9 N 9.342498 12.663211 13.171322 9.010967 10.137926 10 C 7.248522 5.844668 6.182429 4.066033 2.084225 11 C 6.630746 4.023473 5.252788 3.812416 1.343877 12 C 4.117072 2.997208 5.824926 2.421364 1.448713 13 C 4.044894 2.870168 4.881776 1.406733 2.498921 14 C 2.846838 2.994359 5.875191 2.438541 3.848911 15 C 3.698390 3.805328 5.595533 2.958522 5.056297 16 C 1.734963 4.217062 7.166451 2.939983 4.275579 17 C 1.718592 6.330210 9.533031 4.989463 5.950115 18 C 2.540229 6.337081 8.792239 4.087018 5.351449 19 C 8.188028 11.552838 12.274393 7.982236 9.146099 20 C 3.985085 7.619668 9.494323 4.760997 6.050213 21 C 4.700175 8.699635 10.843905 6.077266 7.035211 22 C 6.072747 9.922703 11.642655 6.961934 7.937295 23 C 6.758697 10.191702 11.229812 6.765847 7.979706 24 C 6.291635 9.292770 9.933283 5.614432 7.126030 25 C 4.977400 7.977486 8.994095 4.480361 6.111981 26 C 5.272505 2.370360 3.620481 2.359771 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658094 28 C 7.589748 4.070819 1.345819 4.036195 4.670665 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921648 2.343918 3.605512 4.796239 4.704772 31 C 5.608284 1.357258 4.059555 3.682649 3.676432 32 H 8.034974 6.918921 6.829397 4.790683 3.126245 33 H 6.814277 3.423946 5.054579 4.302659 2.133599 34 H 4.124322 4.773495 5.744498 0.976916 3.230544 35 H 2.846439 2.277196 6.219659 3.354741 4.118793 36 H 2.454006 7.243084 10.611570 6.052375 6.878314 37 H 4.423930 8.705094 11.367151 6.577068 7.286638 38 H 6.769689 10.780657 12.688327 7.981416 8.782768 39 H 7.115333 9.735542 9.776751 5.801484 7.451385 40 H 4.919009 7.365032 7.989445 3.635223 5.619709 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865947 4.503254 2.590041 5.990109 6.109925 43 H 7.357143 2.554438 4.505876 5.762696 5.431493 44 H 4.185150 2.295237 6.140512 3.358886 2.074062 45 H 3.535610 3.823142 6.767166 2.724136 2.043197 46 H 4.195024 4.643159 5.469553 2.620238 5.177940 47 H 3.434884 4.389690 6.570522 3.938312 5.960682 48 H 4.593030 3.474047 4.882163 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144524 11.228512 7.628648 0.000000 10 C 1.317482 1.358406 5.731765 9.911931 0.000000 11 C 2.200812 1.319075 5.662719 11.307425 2.087384 12 C 2.438696 3.602768 3.364968 10.019704 3.476148 13 C 3.302529 4.417278 2.968437 10.002862 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936211 3.180531 10.374222 6.786781 16 C 4.724147 6.439220 1.300447 8.885830 5.993809 17 C 6.059971 8.063314 2.302774 7.749629 7.372325 18 C 5.255855 7.376204 1.381629 6.857402 6.558252 19 C 8.219243 10.361563 6.488547 1.157307 9.072162 20 C 5.629147 7.863272 2.467351 5.383864 6.848489 21 C 6.532322 8.778756 3.729628 4.825811 7.706466 22 C 7.247122 9.492265 4.874527 3.504984 8.312777 23 C 7.167487 9.375360 5.086740 2.591423 8.141086 24 C 6.351829 8.520986 4.254073 3.506079 7.329281 25 C 5.530193 7.726114 2.875810 4.827494 6.642028 26 C 4.028883 4.377163 4.428326 11.341600 4.662742 27 C 4.402959 4.488231 5.190649 11.520690 4.788670 28 C 5.485126 5.063764 6.536612 12.836568 5.635140 29 C 6.175030 5.519186 7.206666 13.918821 6.306758 30 C 5.915146 5.425257 6.682979 13.780661 6.211381 31 C 4.909173 4.872596 5.357295 12.556622 5.437315 32 H 2.098146 2.150840 6.352810 9.612516 1.081002 33 H 3.229708 2.145554 6.158299 12.254468 3.146472 34 H 3.240289 5.024776 1.926592 8.153871 4.379509 35 H 5.091815 6.134265 3.316792 10.937735 6.148445 36 H 6.934141 8.957834 3.345121 7.701200 8.231037 37 H 6.902312 9.100758 4.065608 5.629547 8.100334 38 H 8.074648 10.298554 5.830892 3.486540 9.107554 39 H 6.608438 8.666965 4.894243 3.488627 7.466179 40 H 5.124961 7.217450 2.531489 5.640639 6.215253 41 H 4.196917 4.556777 4.942401 10.723182 4.594483 42 H 7.120800 6.243620 8.279353 14.921383 7.130499 43 H 6.708263 6.092758 7.438248 14.686552 6.977190 44 H 3.264806 3.956934 4.075645 10.947790 4.120872 45 H 2.523659 4.182059 2.755777 9.192129 3.748616 46 H 5.638685 6.963335 3.005662 9.656881 6.667038 47 H 6.640036 7.924741 3.473647 10.551829 7.746006 48 H 6.091834 6.952067 4.187243 11.338776 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461466 2.976652 2.526551 1.506891 2.481697 17 C 7.237835 4.808634 4.825708 3.916773 4.665459 18 C 6.683510 4.390952 4.276059 3.673053 4.351097 19 C 10.353773 8.949645 8.925085 8.920533 9.277449 20 C 7.387539 5.362552 5.286355 4.937425 5.489192 21 C 8.365396 6.396214 6.523611 6.143408 6.775216 22 C 9.237260 7.470451 7.588001 7.340627 7.892494 23 C 9.237447 7.659374 7.622365 7.539139 7.942409 24 C 8.361367 6.822373 6.597998 6.600063 6.885385 25 C 7.393854 5.630896 5.346537 5.240359 5.574683 26 C 3.312233 2.515428 1.525467 2.537261 2.998426 27 C 3.733262 3.583270 2.536151 3.621076 3.663087 28 C 4.392403 4.718428 3.805988 4.763872 4.652941 29 C 4.696466 5.075807 4.348174 5.118547 5.093225 30 C 4.363305 4.385911 3.844229 4.417129 4.635798 31 C 3.673410 3.103701 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594198 4.875567 5.920576 34 H 4.389713 2.661075 1.930695 2.485965 3.081554 35 H 4.913537 2.739265 2.163947 1.091797 2.153539 36 H 8.161047 5.769751 5.885205 4.952577 5.662040 37 H 8.607005 6.548228 6.812042 6.305743 7.047741 38 H 10.069887 8.328732 8.547224 8.269710 8.869806 39 H 8.610262 7.278854 6.939961 7.076445 7.228410 40 H 6.852103 5.148906 4.634678 4.618810 4.803958 41 H 4.024894 3.829149 2.732846 3.865112 3.816755 42 H 5.526597 6.122712 5.430972 6.168525 6.056244 43 H 5.006311 5.062278 4.689683 5.088592 5.346709 44 H 2.723271 1.089737 2.184722 2.814957 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182306 46 H 6.074400 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717778 3.027354 2.501027 3.716681 1.399021 22 C 5.973187 4.402404 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542011 4.933575 3.763131 2.452426 2.418817 25 C 4.160551 3.753889 2.487070 3.717790 1.398217 26 C 3.869708 6.254546 5.763084 10.292235 6.769296 27 C 4.877804 7.244399 6.563977 10.535789 7.381049 28 C 6.127380 8.531598 7.912613 11.871852 8.758439 29 C 6.575978 8.989107 8.555117 12.914868 9.551436 30 C 5.869776 8.217960 7.963216 12.726331 9.094279 31 C 4.530914 6.860414 6.611952 11.482047 7.765374 32 H 6.779011 7.973428 7.071318 8.866935 7.150489 33 H 5.740636 7.649364 7.230131 11.270882 8.083602 34 H 2.445986 4.195748 3.181163 7.097614 3.785461 35 H 2.120253 4.266507 4.331818 9.798676 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820590 2.742191 2.723910 4.581780 2.158159 38 H 6.859237 5.066602 4.644428 2.672500 3.401540 39 H 6.184051 5.870719 4.631897 2.673262 3.401413 40 H 3.783510 4.021958 2.686502 4.590662 2.147846 41 H 4.900495 7.147469 6.293477 9.781191 6.924266 42 H 7.639222 10.054426 9.630717 13.933065 10.621334 43 H 6.510206 8.773482 8.659130 13.614187 9.865132 44 H 3.389482 5.162149 5.012135 9.861806 6.124743 45 H 2.567881 3.954259 3.546390 8.108509 4.479401 46 H 2.769444 4.792779 4.198933 8.597071 5.102483 47 H 2.685320 4.465109 4.391718 9.445841 5.586994 48 H 3.436883 5.698992 5.407389 10.257712 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033783 9.073298 9.029012 7.928261 6.721062 27 C 8.705566 9.613123 9.370697 8.156617 7.073584 28 C 10.085683 10.994663 10.729914 9.494980 8.434873 29 C 10.841098 11.849039 11.710621 10.531133 9.390514 30 C 10.317588 11.424339 11.447891 10.363319 9.135148 31 C 8.963808 10.093231 10.176064 9.142614 7.883899 32 H 7.917767 8.355853 8.079523 7.322066 6.826696 33 H 9.088051 10.045301 10.103818 9.211407 8.163294 34 H 5.109472 5.999511 5.842553 4.729559 3.542729 35 H 6.797258 8.065740 8.394293 7.543091 6.170716 36 H 2.929106 4.246168 5.260309 5.270963 4.275005 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267707 9.061021 8.686971 7.420013 6.437871 42 H 11.917882 12.915122 12.748393 11.548517 10.429300 43 H 11.041049 12.199889 12.307098 11.269278 10.008633 44 H 7.079172 8.231563 8.542483 7.773669 6.544817 45 H 5.410672 6.504532 6.799880 6.087499 4.905376 46 H 6.455632 7.444959 7.325067 6.171715 4.940313 47 H 6.781535 7.939879 8.095314 7.133429 5.819756 48 H 7.837391 8.942276 8.944821 7.837687 6.554643 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822792 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632443 5.621138 6.441414 7.202613 7.212400 33 H 3.159435 3.675146 4.079843 4.074797 3.605337 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093226 36 H 7.308964 8.319972 9.601900 10.029281 9.214237 37 H 8.332947 9.145107 10.510871 11.152286 10.504653 38 H 10.048689 10.634209 12.017462 12.841775 12.370604 39 H 8.152580 8.197110 9.483134 10.611954 10.585446 40 H 5.907095 6.143072 7.482418 8.487843 8.324922 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916945 4.971735 4.037022 45 H 3.460847 4.488794 5.708103 6.128456 5.422336 46 H 3.319674 3.649363 4.728939 5.435006 5.218837 47 H 4.008402 4.724705 5.634918 5.958558 5.406876 48 H 2.672288 3.194732 3.928171 4.238161 3.852586 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110162 4.160921 0.000000 34 H 4.435052 5.010015 4.969381 0.000000 35 H 2.826930 7.126644 4.785353 3.487393 0.000000 36 H 7.859429 8.783217 8.577369 5.236173 5.210872 37 H 9.129113 8.378829 9.263287 5.637382 6.806622 38 H 11.024141 9.108306 10.881039 7.021770 8.932120 39 H 9.440374 7.369165 9.486238 5.014728 8.081935 40 H 7.132104 6.466848 7.583371 2.759712 5.632364 41 H 3.363347 5.283847 4.234969 3.181685 4.520638 42 H 3.383818 7.982218 4.839178 6.933179 6.051493 43 H 2.132396 7.998777 4.107303 6.554534 4.561648 44 H 2.797582 5.158135 2.682901 3.643478 2.564173 45 H 4.097904 4.599055 3.786457 2.557937 3.027845 46 H 4.243008 7.410251 6.252583 2.657551 3.060027 47 H 4.430189 8.593117 6.840827 3.887168 2.515055 48 H 3.071195 7.888894 5.748350 3.758136 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708741 2.456376 0.000000 39 H 6.282477 4.951335 4.297472 0.000000 40 H 4.744089 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818539 10.104446 7.357845 5.461405 42 H 11.090582 12.234567 13.913027 11.588406 9.506414 43 H 9.720788 11.144220 13.114242 11.544318 9.240880 44 H 6.057831 7.089706 9.035819 8.288295 6.108081 45 H 4.862750 5.513406 7.320685 6.657462 4.598178 46 H 5.800474 6.886161 8.469142 6.398785 4.061237 47 H 5.352198 6.962522 8.868291 7.552962 5.162347 48 H 6.692195 8.111070 9.929696 8.105344 5.719450 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510911 0.000000 45 H 4.571643 7.186171 6.067954 1.770419 0.000000 46 H 3.490853 6.388979 6.052360 4.763451 4.409808 47 H 4.893705 6.871955 5.985334 4.911933 4.828102 48 H 3.557457 5.133453 4.547524 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713616833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3271 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1157. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000474 0.000000086 2 9 0.000000312 0.000000932 0.000000505 3 9 -0.000000098 0.000000511 -0.000000004 4 8 -0.000000079 0.000000012 -0.000000068 5 7 0.000000549 -0.000000119 0.000000382 6 7 0.000000433 -0.000000370 0.000000442 7 7 0.000000869 -0.000000306 0.000000544 8 7 -0.000000160 -0.000000054 -0.000000168 9 7 -0.000000489 -0.000001800 -0.000000916 10 6 0.000000622 -0.000000617 0.000000327 11 6 0.000000645 -0.000000079 0.000000561 12 6 0.000000342 0.000000117 0.000000361 13 6 0.000000046 0.000000309 0.000000104 14 6 -0.000000131 0.000000474 0.000000070 15 6 -0.000000413 0.000000732 -0.000000138 16 6 -0.000000114 0.000000397 -0.000000054 17 6 -0.000000105 0.000000051 -0.000000114 18 6 -0.000000194 -0.000000137 -0.000000060 19 6 -0.000000395 -0.000001564 -0.000000783 20 6 -0.000000242 -0.000000507 -0.000000354 21 6 -0.000000157 -0.000000658 -0.000000358 22 6 -0.000000236 -0.000001010 -0.000000454 23 6 -0.000000416 -0.000001153 -0.000000657 24 6 -0.000000423 -0.000001025 -0.000000694 25 6 -0.000000387 -0.000000691 -0.000000500 26 6 0.000000088 0.000000517 0.000000199 27 6 -0.000000072 0.000000446 0.000000106 28 6 -0.000000083 0.000000655 0.000000205 29 6 0.000000101 0.000000917 0.000000332 30 6 0.000000197 0.000001026 0.000000481 31 6 0.000000250 0.000000798 0.000000405 32 1 0.000000699 -0.000000856 0.000000351 33 1 0.000000718 0.000000226 0.000000638 34 1 -0.000000139 -0.000000091 -0.000000144 35 1 0.000000046 0.000000736 0.000000240 36 1 -0.000000108 0.000000034 -0.000000081 37 1 -0.000000041 -0.000000547 -0.000000209 38 1 -0.000000159 -0.000001130 -0.000000483 39 1 -0.000000551 -0.000001158 -0.000000772 40 1 -0.000000432 -0.000000556 -0.000000503 41 1 -0.000000148 0.000000197 -0.000000079 42 1 0.000000095 0.000001076 0.000000386 43 1 0.000000309 0.000001248 0.000000609 44 1 0.000000499 0.000000362 0.000000531 45 1 0.000000370 0.000000006 0.000000291 46 1 -0.000000498 0.000000467 -0.000000293 47 1 -0.000000501 0.000000842 -0.000000190 48 1 -0.000000399 0.000000865 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000053 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.32D-11 DEPred=-4.77D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-7.83406297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90100 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.685549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926592 6.672196 2 9 0 -1.993581 10.817241 2.821826 3 9 0 2.363543 9.382188 -0.058459 4 8 0 1.085029 8.419799 4.465500 5 7 0 1.126384 11.195087 5.090722 6 7 0 2.138354 10.916542 5.943575 7 7 0 2.709318 12.614122 4.570794 8 7 0 -0.491440 7.381726 6.489784 9 7 0 3.767692 4.254633 11.992267 10 6 0 3.059548 11.790697 5.592840 11 6 0 1.488264 12.206423 4.283103 12 6 0 -0.102298 10.427911 5.114146 13 6 0 -0.055357 9.191511 4.177612 14 6 0 -1.350361 8.337798 4.372575 15 6 0 -1.366094 7.115842 3.443471 16 6 0 -1.476985 7.878972 5.802318 17 6 0 -2.193306 7.229893 8.033599 18 6 0 -0.873913 7.013866 7.765437 19 6 0 2.984738 4.723064 11.280287 20 6 0 0.121515 6.431386 8.682717 21 6 0 -0.114389 6.372649 10.060454 22 6 0 0.817964 5.811184 10.914694 23 6 0 2.013826 5.303020 10.398432 24 6 0 2.264744 5.363688 9.025160 25 6 0 1.323228 5.924324 8.178946 26 6 0 0.067494 9.650294 2.727966 27 6 0 1.176736 9.297968 1.963413 28 6 0 1.279855 9.738292 0.655712 29 6 0 0.315433 10.527908 0.056547 30 6 0 -0.796427 10.886763 0.807889 31 6 0 -0.896782 10.445716 2.113907 32 1 0 4.015546 11.841460 6.094892 33 1 0 0.838761 12.610009 3.519891 34 1 0 0.919195 7.979475 5.321642 35 1 0 -2.207800 8.972043 4.139015 36 1 0 -2.743522 7.004418 8.934288 37 1 0 -1.027603 6.783579 10.475240 38 1 0 0.628522 5.771682 11.980930 39 1 0 3.192404 4.969848 8.626554 40 1 0 1.512485 5.966241 7.113614 41 1 0 1.953118 8.681996 2.395796 42 1 0 0.435096 10.851230 -0.970227 43 1 0 -1.586106 11.502913 0.395106 44 1 0 -0.929109 11.081867 4.838008 45 1 0 -0.242588 10.104489 6.144839 46 1 0 -0.482454 6.499393 3.616570 47 1 0 -2.255726 6.510055 3.627328 48 1 0 -1.374946 7.425212 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914166 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649280 4.234056 4.798646 0.000000 5 N 5.479497 3.876189 5.597431 2.845143 0.000000 6 N 5.970032 5.179582 6.199143 3.086734 1.352415 7 N 7.663367 5.329628 5.656407 4.499083 2.188530 8 N 2.551467 5.245294 7.418373 2.767774 4.372237 9 N 9.342497 12.663218 13.171312 9.010966 10.137936 10 C 7.248492 5.844677 6.182437 4.066027 2.084225 11 C 6.630729 4.023481 5.252768 3.812399 1.343877 12 C 4.117054 2.997209 5.824926 2.421364 1.448713 13 C 4.044886 2.870168 4.881776 1.406733 2.498920 14 C 2.846839 2.994360 5.875193 2.438541 3.848910 15 C 3.698402 3.805330 5.595536 2.958521 5.056295 16 C 1.734964 4.217064 7.166451 2.939981 4.275573 17 C 1.718592 6.330208 9.533030 4.989458 5.950096 18 C 2.540229 6.337082 8.792236 4.087014 5.351439 19 C 8.188027 11.552845 12.274383 7.982235 9.146107 20 C 3.985085 7.619672 9.494319 4.760994 6.050210 21 C 4.700177 8.699626 10.843887 6.077247 7.035174 22 C 6.072749 9.922697 11.642636 6.961918 7.937266 23 C 6.758696 10.191708 11.229804 6.765845 7.979712 24 C 6.291632 9.292789 9.933289 5.614449 7.126070 25 C 4.977397 7.977505 8.994105 4.480381 6.112022 26 C 5.272502 2.370360 3.620481 2.359771 3.015005 27 C 6.427275 3.618835 2.345969 2.653306 3.658095 28 C 7.589748 4.070819 1.345819 4.036195 4.670666 29 C 7.834295 3.614143 2.349607 4.947249 5.142538 30 C 6.921647 2.343918 3.605512 4.796239 4.704777 31 C 5.608281 1.357258 4.059555 3.682649 3.676437 32 H 8.034941 6.918930 6.829412 4.790680 3.126245 33 H 6.814268 3.423956 5.054540 4.302637 2.133598 34 H 4.124315 4.773496 5.744496 0.976917 3.230544 35 H 2.846437 2.277198 6.219661 3.354741 4.118793 36 H 2.454007 7.243081 10.611569 6.052369 6.878290 37 H 4.423934 8.705072 11.367122 6.577036 7.286570 38 H 6.769692 10.780644 12.688299 7.981391 8.782719 39 H 7.115330 9.735570 9.776769 5.801514 7.451453 40 H 4.919003 7.365063 7.989470 3.635268 5.619787 41 H 6.570229 4.507461 2.584973 2.259646 3.776472 42 H 8.865948 4.503254 2.590041 5.990109 6.109929 43 H 7.357142 2.554438 4.505876 5.762696 5.431498 44 H 4.185136 2.295238 6.140509 3.358886 2.074062 45 H 3.535584 3.823141 6.767166 2.724137 2.043196 46 H 4.195037 4.643160 5.469556 2.620237 5.177937 47 H 3.434903 4.389693 6.570527 3.938311 5.960681 48 H 4.593040 3.474047 4.882169 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439492 6.426923 0.000000 9 N 9.144532 11.228512 7.628646 0.000000 10 C 1.317482 1.358406 5.731758 9.911933 0.000000 11 C 2.200812 1.319075 5.662717 11.307430 2.087384 12 C 2.438695 3.602768 3.364975 10.019718 3.476147 13 C 3.302533 4.417271 2.968439 10.002865 4.296658 14 C 4.614011 5.899765 2.476770 10.046214 5.732264 15 C 5.742560 6.936203 3.180524 10.374208 6.786778 16 C 4.724136 6.439210 1.300447 8.885829 5.993797 17 C 6.059940 8.063291 2.302774 7.749628 7.372294 18 C 5.255837 7.376189 1.381629 6.857402 6.558232 19 C 8.219248 10.361561 6.488545 1.157307 9.072160 20 C 5.629136 7.863260 2.467350 5.383863 6.848474 21 C 6.532267 8.778706 3.729623 4.825811 7.706407 22 C 7.247078 9.492220 4.874523 3.504984 8.312726 23 C 7.167489 9.375355 5.086739 2.591423 8.141081 24 C 6.351876 8.521022 4.254076 3.506078 7.329323 25 C 5.530240 7.726150 2.875814 4.827494 6.642069 26 C 4.028894 4.377159 4.428327 11.341601 4.662747 27 C 4.402974 4.488220 5.190648 11.520686 4.788676 28 C 5.485142 5.063756 6.536611 12.836563 5.635149 29 C 6.175045 5.519185 7.206666 13.918818 6.306770 30 C 5.915158 5.425262 6.682980 13.780662 6.211392 31 C 4.909184 4.872600 5.357298 12.556625 5.437324 32 H 2.098146 2.150840 6.352802 9.612513 1.081002 33 H 3.229708 2.145554 6.158299 12.254473 3.146472 34 H 3.240296 5.024765 1.926590 8.153872 4.379506 35 H 5.091814 6.134266 3.316793 10.937735 6.148445 36 H 6.934104 8.957808 3.345121 7.701199 8.231000 37 H 6.902221 9.100675 4.065601 5.629547 8.100238 38 H 8.074579 10.298486 5.830887 3.486539 9.107476 39 H 6.608523 8.667034 4.894247 3.488626 7.466262 40 H 5.125055 7.217525 2.531497 5.640640 6.215340 41 H 4.196932 4.556760 4.942398 10.723175 4.594485 42 H 7.120816 6.243620 8.279353 14.921379 7.130512 43 H 6.708274 6.092768 7.438251 14.686554 6.977203 44 H 3.264803 3.956938 4.075655 10.947808 4.120873 45 H 2.523652 4.182059 2.755786 9.192148 3.748613 46 H 5.638687 6.963322 3.005653 9.656863 6.667032 47 H 6.640035 7.924735 3.473639 10.551810 7.746002 48 H 6.091840 6.952062 4.187237 11.338762 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388744 1.551769 0.000000 14 C 4.799172 2.544831 1.563289 0.000000 15 C 5.896300 3.918946 2.562302 1.535141 0.000000 16 C 5.461460 2.976648 2.526550 1.506891 2.481697 17 C 7.237820 4.808622 4.825703 3.916773 4.665465 18 C 6.683501 4.390950 4.276057 3.673052 4.351095 19 C 10.353776 8.949657 8.925088 8.920531 9.277436 20 C 7.387534 5.362556 5.286355 4.937424 5.489186 21 C 8.365357 6.396191 6.523595 6.143403 6.775217 22 C 9.237228 7.470435 7.587989 7.340622 7.892491 23 C 9.237448 7.659384 7.622367 7.539137 7.942397 24 C 8.361402 6.822409 6.598016 6.600065 6.885367 25 C 7.393889 5.630934 5.346557 5.240361 5.574665 26 C 3.312225 2.515428 1.525467 2.537262 2.998428 27 C 3.733245 3.583269 2.536151 3.621078 3.663090 28 C 4.392387 4.718428 3.805988 4.763874 4.652945 29 C 4.696458 5.075806 4.348174 5.118549 5.093228 30 C 4.363305 4.385911 3.844229 4.417131 4.635801 31 C 3.673410 3.103701 2.557324 3.122601 3.616083 32 H 3.130963 4.462804 5.222111 6.635886 7.636985 33 H 1.080384 2.861607 3.594186 4.875563 5.920565 34 H 4.389703 2.661079 1.930696 2.485962 3.081547 35 H 4.913539 2.739265 2.163947 1.091797 2.153540 36 H 8.161029 5.769736 5.885199 4.952578 5.662049 37 H 8.606938 6.548180 6.812012 6.305734 7.047748 38 H 10.069835 8.328702 8.547204 8.269703 8.869807 39 H 8.610324 7.278910 6.939991 7.076450 7.228385 40 H 6.852171 5.148971 4.634717 4.618816 4.803931 41 H 4.024872 3.829149 2.732846 3.865113 3.816756 42 H 5.526589 6.122711 5.430972 6.168528 6.056248 43 H 5.006316 5.062278 4.689683 5.088594 5.346712 44 H 2.723277 1.089737 2.184722 2.814959 4.226706 45 H 3.298489 1.089316 2.176825 2.736655 4.182304 46 H 6.074387 4.221434 2.782926 2.168994 1.091234 47 H 6.848073 4.711420 3.512070 2.171571 1.091891 48 H 5.883464 4.244815 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027359 2.501027 3.716681 1.399021 22 C 5.973185 4.402408 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434115 2.792441 24 C 5.542012 4.933571 3.763131 2.452426 2.418817 25 C 4.160553 3.753884 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763082 10.292235 6.769295 27 C 4.877804 7.244396 6.563975 10.535785 7.381045 28 C 6.127381 8.531597 7.912611 11.871846 8.758436 29 C 6.575979 8.989107 8.555117 12.914865 9.551435 30 C 5.869777 8.217959 7.963216 12.726332 9.094279 31 C 4.530914 6.860412 6.611952 11.482050 7.765375 32 H 6.778997 7.973392 7.071293 8.866930 7.150469 33 H 5.740633 7.649356 7.230127 11.270886 8.083601 34 H 2.445982 4.195741 3.181158 7.097614 3.785458 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742201 2.723910 4.581780 2.158159 38 H 6.859233 5.066608 4.644428 2.672500 3.401540 39 H 6.184053 5.870714 4.631896 2.673261 3.401412 40 H 3.783513 4.021950 2.686501 4.590662 2.147846 41 H 4.900494 7.147466 6.293473 9.781184 6.924261 42 H 7.639224 10.054426 9.630716 13.933061 10.621332 43 H 6.510207 8.773481 8.659131 13.614189 9.865134 44 H 3.389483 5.162141 5.012137 9.861822 6.124751 45 H 2.567876 3.954241 3.546388 8.108527 4.479407 46 H 2.769445 4.792786 4.198931 8.597054 5.102475 47 H 2.685321 4.465119 4.391717 9.445824 5.586987 48 H 3.436884 5.698997 5.407387 10.257699 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033768 9.073285 9.029012 7.928275 6.721079 27 C 8.705548 9.613106 9.370693 8.156628 7.073597 28 C 10.085665 10.994646 10.729909 9.494989 8.434885 29 C 10.841083 11.849024 11.710618 10.531144 9.390527 30 C 10.317575 11.424328 11.447892 10.363332 9.135163 31 C 8.963795 10.093221 10.176066 9.142629 7.883915 32 H 7.917698 8.355791 8.079513 7.322111 6.826738 33 H 9.088021 10.045276 10.103821 9.211437 8.163325 34 H 5.109454 5.999497 5.842553 4.729575 3.542749 35 H 6.797254 8.065737 8.394294 7.543096 6.170720 36 H 2.929115 4.246174 5.260307 5.270956 4.274996 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267687 9.061002 8.686964 7.420023 6.437883 42 H 11.917867 12.915108 12.748390 11.548528 10.429312 43 H 11.041038 12.199880 12.307101 11.269293 10.008648 44 H 7.079156 8.231554 8.542497 7.773706 6.544855 45 H 5.410648 6.504519 6.799895 6.087541 4.905421 46 H 6.455632 7.444954 7.325052 6.171691 4.940290 47 H 6.781542 7.939880 8.095299 7.133400 5.819726 48 H 7.837390 8.942272 8.944810 7.837671 6.554627 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632452 5.621149 6.441428 7.202629 7.212415 33 H 3.159416 3.675114 4.079809 4.074772 3.605325 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036651 4.988415 5.045192 4.093229 36 H 7.308961 8.319969 9.601899 10.029281 9.214236 37 H 8.332919 9.145078 10.510843 11.152260 10.504629 38 H 10.048668 10.634184 12.017437 12.841753 12.370585 39 H 8.152606 8.197133 9.483155 10.611975 10.585470 40 H 5.907128 6.143102 7.482446 8.487870 8.324949 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916942 4.971733 4.037020 45 H 3.460847 4.488794 5.708103 6.128455 5.422335 46 H 3.319674 3.649364 4.728941 5.435008 5.218839 47 H 4.008404 4.724708 5.634923 5.958563 5.406881 48 H 2.672289 3.194736 3.928176 4.238166 3.852590 31 32 33 34 35 31 C 0.000000 32 H 6.475130 0.000000 33 H 3.110154 4.160921 0.000000 34 H 4.435052 5.010013 4.969369 0.000000 35 H 2.826932 7.126643 4.785357 3.487391 0.000000 36 H 7.859426 8.783173 8.577360 5.236166 5.210872 37 H 9.129088 8.378720 9.263233 5.637353 6.806613 38 H 11.024123 9.108214 10.880997 7.021748 8.932115 39 H 9.440400 7.369256 9.486291 5.014756 8.081942 40 H 7.132134 6.466940 7.583430 2.759759 5.632372 41 H 3.363347 5.283856 4.234934 3.181684 4.520640 42 H 3.383818 7.982236 4.839154 6.933178 6.051496 43 H 2.132395 7.998792 4.107301 6.554534 4.561651 44 H 2.797581 5.158134 2.682912 3.643482 2.564176 45 H 4.097904 4.599050 3.786462 2.557944 3.027842 46 H 4.243009 7.410247 6.252566 2.657543 3.060027 47 H 4.430192 8.593113 6.840820 3.887160 2.515055 48 H 3.071198 7.888897 5.748338 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.708752 2.456378 0.000000 39 H 6.282467 4.951335 4.297472 0.000000 40 H 4.744076 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818509 10.104418 7.357868 5.461437 42 H 11.090582 12.234541 13.913005 11.588426 9.506439 43 H 9.720787 11.144198 13.114225 11.544342 9.240907 44 H 6.057821 7.089666 9.035796 8.288349 6.108142 45 H 4.862730 5.513354 7.320657 6.657524 4.598251 46 H 5.800483 6.886167 8.469141 6.398753 4.061201 47 H 5.352211 6.962542 8.868300 7.552921 5.162300 48 H 6.692202 8.111074 9.929695 8.105322 5.719427 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970749 4.510910 0.000000 45 H 4.571644 7.186170 6.067953 1.770419 0.000000 46 H 3.490853 6.388982 6.052362 4.763452 4.409807 47 H 4.893707 6.871960 5.985339 4.911936 4.828099 48 H 3.557460 5.133459 4.547528 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4717252166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000017 0.000012 -0.000015 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 1506. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000444 0.000000066 2 9 0.000000310 0.000000893 0.000000549 3 9 -0.000000203 0.000000554 0.000000057 4 8 -0.000000111 0.000000053 -0.000000063 5 7 0.000000429 -0.000000243 0.000000554 6 7 0.000000614 -0.000000497 -0.000000021 7 7 0.000000834 -0.000000393 0.000000582 8 7 -0.000000203 0.000000021 -0.000000086 9 7 -0.000000565 -0.000001774 -0.000001004 10 6 0.000000697 -0.000000442 0.000000593 11 6 0.000000661 0.000000002 0.000000570 12 6 0.000000381 0.000000261 0.000000359 13 6 0.000000170 0.000000263 0.000000162 14 6 -0.000000021 0.000000570 0.000000080 15 6 -0.000000429 0.000000640 -0.000000148 16 6 -0.000000266 0.000000269 -0.000000016 17 6 -0.000000064 0.000000140 -0.000000030 18 6 -0.000000152 -0.000000246 -0.000000222 19 6 -0.000000225 -0.000001637 -0.000000585 20 6 -0.000000224 -0.000000485 -0.000000352 21 6 -0.000000159 -0.000000717 -0.000000383 22 6 -0.000000396 -0.000000944 -0.000000490 23 6 -0.000000394 -0.000001169 -0.000000706 24 6 -0.000000469 -0.000000949 -0.000000793 25 6 -0.000000389 -0.000000625 -0.000000475 26 6 0.000000073 0.000000532 0.000000147 27 6 -0.000000075 0.000000415 0.000000098 28 6 0.000000057 0.000000558 0.000000129 29 6 0.000000114 0.000000939 0.000000301 30 6 0.000000187 0.000001038 0.000000463 31 6 0.000000172 0.000000785 0.000000451 32 1 0.000000714 -0.000000847 0.000000340 33 1 0.000000703 0.000000236 0.000000632 34 1 -0.000000093 -0.000000096 -0.000000069 35 1 -0.000000016 0.000000764 0.000000202 36 1 -0.000000109 0.000000038 -0.000000083 37 1 -0.000000073 -0.000000611 -0.000000206 38 1 -0.000000185 -0.000001208 -0.000000461 39 1 -0.000000498 -0.000001113 -0.000000762 40 1 -0.000000405 -0.000000519 -0.000000482 41 1 -0.000000166 0.000000211 -0.000000066 42 1 0.000000107 0.000001076 0.000000379 43 1 0.000000296 0.000001267 0.000000616 44 1 0.000000457 0.000000340 0.000000481 45 1 0.000000360 0.000000013 0.000000287 46 1 -0.000000534 0.000000498 -0.000000300 47 1 -0.000000515 0.000000829 -0.000000201 48 1 -0.000000396 0.000000865 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.64D-11 DEPred=-2.69D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.01586600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 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0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.215830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926592 6.672196 2 9 0 -1.993577 10.817245 2.821832 3 9 0 2.363533 9.382177 -0.058468 4 8 0 1.085030 8.419793 4.465498 5 7 0 1.126395 11.195084 5.090717 6 7 0 2.138372 10.916533 5.943558 7 7 0 2.709323 12.614127 4.570791 8 7 0 -0.491441 7.381730 6.489787 9 7 0 3.767690 4.254637 11.992273 10 6 0 3.059561 11.790694 5.592827 11 6 0 1.488267 12.206428 4.283105 12 6 0 -0.102289 10.427910 5.114146 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366100 7.115845 3.443473 16 6 0 -1.476986 7.878975 5.802320 17 6 0 -2.193309 7.229891 8.033599 18 6 0 -0.873915 7.013866 7.765438 19 6 0 2.984737 4.723068 11.280292 20 6 0 0.121513 6.431387 8.682719 21 6 0 -0.114407 6.372618 10.060452 22 6 0 0.817946 5.811155 10.914693 23 6 0 2.013825 5.303023 10.398436 24 6 0 2.264758 5.363722 9.025168 25 6 0 1.323241 5.924356 8.178953 26 6 0 0.067495 9.650292 2.727965 27 6 0 1.176732 9.297962 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315427 10.527903 0.056545 30 6 0 -0.796430 10.886762 0.807891 31 6 0 -0.896781 10.445717 2.113909 32 1 0 4.015563 11.841454 6.094873 33 1 0 0.838758 12.610021 3.519901 34 1 0 0.919197 7.979474 5.321643 35 1 0 -2.207798 8.972050 4.139018 36 1 0 -2.743525 7.004415 8.934287 37 1 0 -1.027634 6.783522 10.475235 38 1 0 0.628491 5.771628 11.980926 39 1 0 3.192430 4.969907 8.626566 40 1 0 1.512511 5.966296 7.113625 41 1 0 1.953114 8.681988 2.395790 42 1 0 0.435088 10.851225 -0.970230 43 1 0 -1.586108 11.502915 0.395110 44 1 0 -0.929098 11.081868 4.838009 45 1 0 -0.242576 10.104490 6.144838 46 1 0 -0.482463 6.499393 3.616571 47 1 0 -2.255735 6.510063 3.627331 48 1 0 -1.374952 7.425215 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649283 4.234055 4.798647 0.000000 5 N 5.479506 3.876187 5.597432 2.845145 0.000000 6 N 5.970046 5.179579 6.199134 3.086730 1.352415 7 N 7.663376 5.329626 5.656422 4.499094 2.188530 8 N 2.551466 5.245290 7.418376 2.767775 4.372238 9 N 9.342498 12.663214 13.171320 9.010968 10.137935 10 C 7.248505 5.844674 6.182438 4.066032 2.084225 11 C 6.630736 4.023480 5.252784 3.812410 1.343877 12 C 4.117062 2.997208 5.824926 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875192 2.438541 3.848910 15 C 3.698397 3.805328 5.595535 2.958522 5.056296 16 C 1.734963 4.217061 7.166451 2.939983 4.275576 17 C 1.718592 6.330206 9.533031 4.989461 5.950105 18 C 2.540229 6.337080 8.792239 4.087016 5.351445 19 C 8.188028 11.552841 12.274391 7.982236 9.146107 20 C 3.985085 7.619669 9.494323 4.760996 6.050214 21 C 4.700176 8.699632 10.843900 6.077260 7.035200 22 C 6.072747 9.922701 11.642650 6.961928 7.937288 23 C 6.758696 10.191704 11.229810 6.765846 7.979712 24 C 6.291634 9.292776 9.933286 5.614439 7.126048 25 C 4.977399 7.977492 8.994100 4.480368 6.111998 26 C 5.272503 2.370360 3.620481 2.359772 3.015004 27 C 6.427276 3.618835 2.345969 2.653307 3.658095 28 C 7.589747 4.070819 1.345819 4.036196 4.670666 29 C 7.834293 3.614143 2.349607 4.947250 5.142537 30 C 6.921645 2.343918 3.605512 4.796239 4.704776 31 C 5.608280 1.357258 4.059555 3.682649 3.676435 32 H 8.034956 6.918927 6.829410 4.790683 3.126245 33 H 6.814271 3.423955 5.054566 4.302651 2.133599 34 H 4.124319 4.773495 5.744499 0.976916 3.230543 35 H 2.846438 2.277194 6.219659 3.354741 4.118793 36 H 2.454006 7.243079 10.611571 6.052372 6.878301 37 H 4.423932 8.705087 11.367142 6.577056 7.286615 38 H 6.769690 10.780653 12.688319 7.981407 8.782754 39 H 7.115332 9.735552 9.776759 5.801495 7.451414 40 H 4.919007 7.365042 7.989455 3.635240 5.619739 41 H 6.570230 4.507461 2.584973 2.259648 3.776473 42 H 8.865946 4.503254 2.590041 5.990110 6.109928 43 H 7.357139 2.554438 4.505876 5.762696 5.431497 44 H 4.185142 2.295236 6.140509 3.358886 2.074062 45 H 3.535595 3.823139 6.767167 2.724137 2.043196 46 H 4.195031 4.643159 5.469556 2.620238 5.177939 47 H 3.434896 4.389689 6.570524 3.938312 5.960682 48 H 4.593036 3.474047 4.882165 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426929 0.000000 9 N 9.144533 11.228518 7.628647 0.000000 10 C 1.317482 1.358406 5.731764 9.911938 0.000000 11 C 2.200812 1.319075 5.662721 11.307432 2.087384 12 C 2.438696 3.602768 3.364973 10.019714 3.476148 13 C 3.302530 4.417277 2.968438 10.002865 4.296660 14 C 4.614011 5.899770 2.476770 10.046215 5.732267 15 C 5.742558 6.936211 3.180526 10.374213 6.786782 16 C 4.724142 6.439216 1.300447 8.885830 5.993804 17 C 6.059955 8.063301 2.302774 7.749629 7.372308 18 C 5.255847 7.376197 1.381629 6.857402 6.558243 19 C 8.219250 10.361567 6.488547 1.157307 9.072166 20 C 5.629143 7.863268 2.467350 5.383864 6.848484 21 C 6.532303 8.778739 3.729626 4.825812 7.706445 22 C 7.247109 9.492251 4.874525 3.504984 8.312760 23 C 7.167492 9.375362 5.086739 2.591423 8.141088 24 C 6.351850 8.521002 4.254074 3.506079 7.329300 25 C 5.530213 7.726130 2.875811 4.827495 6.642046 26 C 4.028888 4.377166 4.428327 11.341602 4.662748 27 C 4.402966 4.488232 5.190649 11.520690 4.788677 28 C 5.485135 5.063768 6.536613 12.836568 5.635149 29 C 6.175038 5.519193 7.206666 13.918821 6.306768 30 C 5.915152 5.425266 6.682979 13.780663 6.211390 31 C 4.909179 4.872603 5.357296 12.556625 5.437322 32 H 2.098147 2.150840 6.352808 9.612521 1.081002 33 H 3.229708 2.145554 6.158301 12.254475 3.146472 34 H 3.240290 5.024772 1.926592 8.153872 4.379508 35 H 5.091815 6.134267 3.316793 10.937735 6.148446 36 H 6.934122 8.957819 3.345121 7.701200 8.231016 37 H 6.902280 9.100729 4.065606 5.629547 8.100299 38 H 8.074626 10.298531 5.830891 3.486540 9.107528 39 H 6.608474 8.666995 4.894244 3.488627 7.466215 40 H 5.124998 7.217480 2.531492 5.640640 6.215288 41 H 4.196924 4.556775 4.942401 10.723181 4.594488 42 H 7.120808 6.243627 8.279354 14.921384 7.130510 43 H 6.708269 6.092769 7.438249 14.686554 6.977200 44 H 3.264805 3.956935 4.075651 10.947803 4.120872 45 H 2.523657 4.182058 2.755784 9.192144 3.748615 46 H 5.638685 6.963333 3.005656 9.656868 6.667037 47 H 6.640035 7.924741 3.473642 10.551817 7.746006 48 H 6.091836 6.952069 4.187239 11.338766 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976650 2.526551 1.506891 2.481697 17 C 7.237827 4.808628 4.825706 3.916773 4.665462 18 C 6.683507 4.390952 4.276058 3.673052 4.351095 19 C 10.353779 8.949655 8.925088 8.920532 9.277440 20 C 7.387539 5.362556 5.286355 4.937424 5.489187 21 C 8.365384 6.396209 6.523606 6.143406 6.775214 22 C 9.237252 7.470449 7.587998 7.340625 7.892490 23 C 9.237451 7.659382 7.622367 7.539138 7.942401 24 C 8.361383 6.822390 6.598005 6.600063 6.885374 25 C 7.393869 5.630913 5.346545 5.240359 5.574672 26 C 3.312233 2.515427 1.525467 2.537261 2.998427 27 C 3.733259 3.583269 2.536151 3.621077 3.663089 28 C 4.392401 4.718428 3.805988 4.763872 4.652943 29 C 4.696468 5.075806 4.348174 5.118547 5.093226 30 C 4.363310 4.385910 3.844229 4.417129 4.635799 31 C 3.673414 3.103700 2.557324 3.122599 3.616081 32 H 3.130963 4.462805 5.222112 6.635888 7.636988 33 H 1.080384 2.861606 3.594195 4.875567 5.920574 34 H 4.389709 2.661077 1.930696 2.485964 3.081552 35 H 4.913539 2.739265 2.163947 1.091797 2.153539 36 H 8.161036 5.769743 5.885202 4.952577 5.662045 37 H 8.606983 6.548214 6.812033 6.305741 7.047742 38 H 10.069872 8.328726 8.547218 8.269708 8.869803 39 H 8.610289 7.278879 6.939973 7.076446 7.228396 40 H 6.852130 5.148932 4.634692 4.618811 4.803944 41 H 4.024888 3.829149 2.732846 3.865113 3.816756 42 H 5.526598 6.122711 5.430972 6.168526 6.056246 43 H 5.006318 5.062277 4.689683 5.088592 5.346710 44 H 2.723273 1.089737 2.184722 2.814958 4.226705 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074397 4.221435 2.782927 2.168995 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717791 1.398217 26 C 3.869708 6.254544 5.763083 10.292237 6.769296 27 C 4.877805 7.244398 6.563977 10.535789 7.381048 28 C 6.127381 8.531598 7.912613 11.871851 8.758438 29 C 6.575978 8.989106 8.555117 12.914869 9.551436 30 C 5.869775 8.217958 7.963215 12.726333 9.094279 31 C 4.530913 6.860411 6.611952 11.482050 7.765374 32 H 6.779005 7.973409 7.071307 8.866938 7.150482 33 H 5.740635 7.649359 7.230130 11.270888 8.083604 34 H 2.445985 4.195745 3.181161 7.097615 3.785460 35 H 2.120253 4.266508 4.331819 9.798677 5.703146 36 H 3.489727 1.079266 2.204936 6.597066 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021956 2.686501 4.590663 2.147846 41 H 4.900496 7.147468 6.293477 9.781190 6.924265 42 H 7.639222 10.054425 9.630717 13.933065 10.621333 43 H 6.510205 8.773479 8.659130 13.614189 9.865132 44 H 3.389483 5.162146 5.012138 9.861818 6.124749 45 H 2.567879 3.954250 3.546391 8.108523 4.479407 46 H 2.769444 4.792782 4.198930 8.597059 5.102477 47 H 2.685320 4.465114 4.391716 9.445830 5.586989 48 H 3.436883 5.698995 5.407387 10.257703 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029013 7.928266 6.721068 27 C 8.705560 9.613118 9.370696 8.156622 7.073589 28 C 10.085677 10.994658 10.729913 9.494984 8.434878 29 C 10.841093 11.849035 11.710621 10.531137 9.390519 30 C 10.317584 11.424336 11.447892 10.363324 9.135154 31 C 8.963804 10.093228 10.176065 9.142619 7.883905 32 H 7.917741 8.355831 8.079523 7.322087 6.826714 33 H 9.088043 10.045295 10.103823 9.211421 8.163308 34 H 5.109465 5.999506 5.842553 4.729565 3.542736 35 H 6.797257 8.065740 8.394294 7.543092 6.170717 36 H 2.929109 4.246170 5.260309 5.270961 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267701 9.061016 8.686970 7.420018 6.437876 42 H 11.917877 12.915118 12.748393 11.548522 10.429305 43 H 11.041045 12.199887 12.307100 11.269284 10.008638 44 H 7.079171 8.231565 8.542493 7.773687 6.544835 45 H 5.410667 6.504533 6.799891 6.087520 4.905397 46 H 6.455628 7.444953 7.325056 6.171700 4.940300 47 H 6.781535 7.939876 8.095304 7.133413 5.819740 48 H 7.837388 8.942272 8.944813 7.837677 6.554633 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632451 5.621148 6.441426 7.202626 7.212412 33 H 3.159431 3.675136 4.079832 4.074791 3.605337 34 H 3.200655 3.616970 4.999444 5.880501 5.636458 35 H 2.761891 4.036650 4.988412 5.045189 4.093225 36 H 7.308962 8.319971 9.601899 10.029280 9.214234 37 H 8.332939 9.145098 10.510862 11.152278 10.504645 38 H 10.048683 10.634202 12.017455 12.841769 12.370598 39 H 8.152590 8.197119 9.483142 10.611962 10.585455 40 H 5.907107 6.143083 7.482428 8.487853 8.324931 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984993 4.916941 4.971732 4.037018 45 H 3.460847 4.488794 5.708103 6.128455 5.422334 46 H 3.319675 3.649365 4.728941 5.435008 5.218838 47 H 4.008403 4.724707 5.634920 5.958560 5.406877 48 H 2.672288 3.194733 3.928173 4.238163 3.852587 31 32 33 34 35 31 C 0.000000 32 H 6.475127 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010015 4.969377 0.000000 35 H 2.826929 7.126645 4.785357 3.487393 0.000000 36 H 7.859426 8.783193 8.577362 5.236170 5.210873 37 H 9.129105 8.378788 9.263270 5.637372 6.806621 38 H 11.024136 9.108274 10.881028 7.021762 8.932119 39 H 9.440383 7.369204 9.486261 5.014738 8.081937 40 H 7.132114 6.466885 7.583395 2.759729 5.632365 41 H 3.363346 5.283856 4.234956 3.181686 4.520639 42 H 3.383818 7.982232 4.839172 6.933179 6.051492 43 H 2.132396 7.998788 4.107307 6.554534 4.561647 44 H 2.797579 5.158135 2.682904 3.643480 2.564175 45 H 4.097903 4.599053 3.786458 2.557941 3.027843 46 H 4.243009 7.410252 6.252579 2.657548 3.060027 47 H 4.430189 8.593117 6.840827 3.887166 2.515055 48 H 3.071197 7.888897 5.748349 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282475 4.951335 4.297472 0.000000 40 H 4.744086 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818530 10.104437 7.357854 5.461418 42 H 11.090581 12.234559 13.913020 11.588414 9.506423 43 H 9.720785 11.144213 13.114238 11.544327 9.240889 44 H 6.057826 7.089697 9.035817 8.288319 6.108106 45 H 4.862739 5.513391 7.320681 6.657491 4.598209 46 H 5.800479 6.886161 8.469137 6.398767 4.061219 47 H 5.352205 6.962528 8.868291 7.552942 5.162325 48 H 6.692199 8.111070 9.929693 8.105330 5.719437 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970748 4.510908 0.000000 45 H 4.571644 7.186170 6.067952 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763452 4.409808 47 H 4.893707 6.871957 5.985335 4.911935 4.828101 48 H 3.557458 5.133456 4.547526 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713481361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000018 -0.000006 0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3159 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2785 368. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000480 0.000000102 2 9 0.000000259 0.000000963 0.000000500 3 9 -0.000000071 0.000000501 -0.000000002 4 8 -0.000000086 0.000000008 -0.000000122 5 7 0.000000637 -0.000000080 0.000000289 6 7 0.000000395 -0.000000409 0.000000624 7 7 0.000000839 -0.000000337 0.000000485 8 7 -0.000000149 -0.000000077 -0.000000216 9 7 -0.000000297 -0.000001917 -0.000000748 10 6 0.000000577 -0.000000624 0.000000209 11 6 0.000000627 0.000000024 0.000000585 12 6 0.000000363 0.000000084 0.000000363 13 6 -0.000000037 0.000000314 0.000000130 14 6 -0.000000149 0.000000494 0.000000039 15 6 -0.000000395 0.000000728 -0.000000138 16 6 0.000000014 0.000000348 -0.000000013 17 6 -0.000000118 0.000000032 -0.000000097 18 6 -0.000000213 -0.000000041 -0.000000122 19 6 -0.000000983 -0.000001212 -0.000001313 20 6 -0.000000263 -0.000000505 -0.000000408 21 6 -0.000000143 -0.000000679 -0.000000235 22 6 0.000000124 -0.000001165 -0.000000521 23 6 -0.000000276 -0.000001238 -0.000000510 24 6 -0.000000447 -0.000001090 -0.000000322 25 6 -0.000000309 -0.000000730 -0.000000495 26 6 0.000000096 0.000000494 0.000000259 27 6 -0.000000069 0.000000448 0.000000101 28 6 -0.000000141 0.000000709 0.000000162 29 6 0.000000083 0.000000900 0.000000397 30 6 0.000000216 0.000000998 0.000000494 31 6 0.000000318 0.000000807 0.000000304 32 1 0.000000692 -0.000000868 0.000000364 33 1 0.000000734 0.000000218 0.000000676 34 1 -0.000000153 -0.000000088 -0.000000176 35 1 0.000000057 0.000000718 0.000000252 36 1 -0.000000121 0.000000038 -0.000000066 37 1 -0.000000062 -0.000000497 -0.000000220 38 1 -0.000000173 -0.000001085 -0.000000549 39 1 -0.000000626 -0.000001145 -0.000000788 40 1 -0.000000458 -0.000000555 -0.000000538 41 1 -0.000000111 0.000000174 -0.000000059 42 1 0.000000099 0.000001074 0.000000402 43 1 0.000000323 0.000001233 0.000000620 44 1 0.000000546 0.000000370 0.000000559 45 1 0.000000360 0.000000000 0.000000301 46 1 -0.000000501 0.000000467 -0.000000293 47 1 -0.000000507 0.000000847 -0.000000185 48 1 -0.000000404 0.000000870 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000095 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 6.82D-12 DEPred=-1.22D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.91320334D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 -0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 -0.00000 0.00000 -0.00000 -0.00000 2.71008 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 -0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 -0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08130 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14221 -0.00000 0.00000 -0.00000 -0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 -0.00000 0.00000 -0.00001 -0.00001 3.11735 D10 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 0.00000 0.00000 0.00001 0.00001 -3.11522 D13 0.03497 -0.00000 0.00000 0.00001 0.00001 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00002 -0.00002 -1.56404 D15 2.57671 -0.00000 0.00000 -0.00002 -0.00002 2.57669 D16 0.53667 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54648 -0.00000 0.00000 -0.00002 -0.00002 1.54646 D18 -0.59597 -0.00000 0.00000 -0.00002 -0.00002 -0.59599 D19 -2.63600 -0.00000 0.00000 -0.00002 -0.00002 -2.63602 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D25 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 0.00000 0.00000 0.00000 0.00000 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-3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.794446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977360 7.926607 6.672201 2 9 0 -1.993589 10.817227 2.821815 3 9 0 2.363561 9.382205 -0.058447 4 8 0 1.085030 8.419807 4.465505 5 7 0 1.126369 11.195095 5.090726 6 7 0 2.138333 10.916559 5.943589 7 7 0 2.709304 12.614129 4.570799 8 7 0 -0.491439 7.381719 6.489780 9 7 0 3.767690 4.254609 11.992255 10 6 0 3.059527 11.790713 5.592854 11 6 0 1.488253 12.206425 4.283102 12 6 0 -0.102310 10.427914 5.114145 13 6 0 -0.055359 9.191512 4.177612 14 6 0 -1.350359 8.337792 4.372573 15 6 0 -1.366082 7.115835 3.443471 16 6 0 -1.476984 7.878970 5.802316 17 6 0 -2.193300 7.229909 8.033605 18 6 0 -0.873909 7.013870 7.765437 19 6 0 2.984736 4.723045 11.280277 20 6 0 0.121518 6.431385 8.682715 21 6 0 -0.114365 6.372688 10.060458 22 6 0 0.817988 5.811218 10.914696 23 6 0 2.013826 5.303008 10.398425 24 6 0 2.264722 5.363635 9.025147 25 6 0 1.323208 5.924278 8.178936 26 6 0 0.067495 9.650295 2.727966 27 6 0 1.176743 9.297977 1.963419 28 6 0 1.279867 9.738301 0.655719 29 6 0 0.315441 10.527909 0.056548 30 6 0 -0.796425 10.886756 0.807885 31 6 0 -0.896783 10.445710 2.113902 32 1 0 4.015520 11.841483 6.094914 33 1 0 0.838754 12.610003 3.519881 34 1 0 0.919194 7.979478 5.321644 35 1 0 -2.207801 8.972032 4.139009 36 1 0 -2.743512 7.004442 8.934298 37 1 0 -1.027560 6.783656 10.475248 38 1 0 0.628563 5.771748 11.980936 39 1 0 3.192364 4.969759 8.626535 40 1 0 1.512448 5.966165 7.113600 41 1 0 1.953128 8.682011 2.395807 42 1 0 0.435108 10.851232 -0.970225 43 1 0 -1.586106 11.502901 0.395097 44 1 0 -0.929122 11.081865 4.838003 45 1 0 -0.242602 10.104493 6.144837 46 1 0 -0.482438 6.499392 3.616573 47 1 0 -2.255711 6.510043 3.627327 48 1 0 -1.374933 7.425202 2.397048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914160 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649276 4.234056 4.798644 0.000000 5 N 5.479477 3.876193 5.597427 2.845141 0.000000 6 N 5.970008 5.179586 6.199145 3.086737 1.352416 7 N 7.663348 5.329634 5.656393 4.499076 2.188530 8 N 2.551467 5.245297 7.418372 2.767774 4.372241 9 N 9.342496 12.663224 13.171303 9.010965 10.137949 10 C 7.248470 5.844682 6.182433 4.066025 2.084225 11 C 6.630711 4.023487 5.252754 3.812392 1.343877 12 C 4.117036 2.997211 5.824923 2.421363 1.448713 13 C 4.044879 2.870169 4.881775 1.406733 2.498920 14 C 2.846840 2.994360 5.875196 2.438541 3.848909 15 C 3.698414 3.805329 5.595542 2.958521 5.056295 16 C 1.734964 4.217064 7.166452 2.939980 4.275569 17 C 1.718592 6.330204 9.533030 4.989453 5.950079 18 C 2.540229 6.337082 8.792234 4.087011 5.351433 19 C 8.188026 11.552850 12.274375 7.982233 9.146119 20 C 3.985085 7.619674 9.494314 4.760992 6.050210 21 C 4.700179 8.699618 10.843871 6.077231 7.035145 22 C 6.072750 9.922691 11.642620 6.961904 7.937244 23 C 6.758695 10.191713 11.229797 6.765844 7.979721 24 C 6.291630 9.292804 9.933295 5.614463 7.126110 25 C 4.977394 7.977520 8.994112 4.480397 6.112061 26 C 5.272498 2.370360 3.620481 2.359771 3.015005 27 C 6.427274 3.618835 2.345969 2.653305 3.658092 28 C 7.589748 4.070819 1.345819 4.036194 4.670663 29 C 7.834295 3.614142 2.349607 4.947248 5.142536 30 C 6.921645 2.343918 3.605512 4.796238 4.704778 31 C 5.608277 1.357258 4.059555 3.682649 3.676439 32 H 8.034917 6.918935 6.829412 4.790680 3.126245 33 H 6.814254 3.423961 5.054518 4.302627 2.133598 34 H 4.124310 4.773497 5.744494 0.976917 3.230548 35 H 2.846436 2.277198 6.219664 3.354741 4.118794 36 H 2.454008 7.243076 10.611569 6.052363 6.878270 37 H 4.423938 8.705053 11.367097 6.577009 7.286514 38 H 6.769694 10.780632 12.688276 7.981370 8.782681 39 H 7.115327 9.735593 9.776784 5.801540 7.451516 40 H 4.918998 7.365088 7.989492 3.635307 5.619856 41 H 6.570228 4.507461 2.584973 2.259645 3.776468 42 H 8.865949 4.503254 2.590041 5.990108 6.109927 43 H 7.357140 2.554438 4.505876 5.762695 5.431500 44 H 4.185118 2.295241 6.140507 3.358886 2.074063 45 H 3.535562 3.823142 6.767164 2.724138 2.043195 46 H 4.195049 4.643159 5.469561 2.620236 5.177935 47 H 3.434922 4.389692 6.570534 3.938311 5.960680 48 H 4.593051 3.474046 4.882177 3.364398 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439495 6.426924 0.000000 9 N 9.144547 11.228524 7.628645 0.000000 10 C 1.317482 1.358406 5.731759 9.911947 0.000000 11 C 2.200813 1.319075 5.662720 11.307442 2.087383 12 C 2.438695 3.602768 3.364981 10.019729 3.476147 13 C 3.302536 4.417269 2.968440 10.002867 4.296658 14 C 4.614011 5.899764 2.476769 10.046211 5.732264 15 C 5.742562 6.936200 3.180518 10.374195 6.786777 16 C 4.724131 6.439206 1.300447 8.885827 5.993792 17 C 6.059917 8.063273 2.302774 7.749627 7.372271 18 C 5.255827 7.376180 1.381629 6.857400 6.558222 19 C 8.219261 10.361571 6.488544 1.157307 9.072172 20 C 5.629133 7.863257 2.467350 5.383862 6.848470 21 C 6.532229 8.778670 3.729620 4.825811 7.706366 22 C 7.247049 9.492191 4.874520 3.504983 8.312693 23 C 7.167498 9.375362 5.086738 2.591422 8.141089 24 C 6.351924 8.521064 4.254077 3.506077 7.329371 25 C 5.530287 7.726190 2.875817 4.827493 6.642114 26 C 4.028899 4.377157 4.428328 11.341601 4.662749 27 C 4.402978 4.488211 5.190647 11.520681 4.788675 28 C 5.485146 5.063746 6.536611 12.836557 5.635148 29 C 6.175049 5.519180 7.206666 13.918815 6.306771 30 C 5.915163 5.425263 6.682981 13.780662 6.211396 31 C 4.909188 4.872602 5.357299 12.556627 5.437328 32 H 2.098146 2.150840 6.352802 9.612528 1.081002 33 H 3.229709 2.145554 6.158301 12.254484 3.146471 34 H 3.240303 5.024764 1.926588 8.153871 4.379509 35 H 5.091814 6.134267 3.316794 10.937735 6.148445 36 H 6.934075 8.957785 3.345121 7.701197 8.230972 37 H 6.902152 9.100610 4.065595 5.629547 8.100166 38 H 8.074530 10.298436 5.830883 3.486539 9.107421 39 H 6.608602 8.667107 4.894250 3.488625 7.466344 40 H 5.125140 7.217599 2.531504 5.640639 6.215424 41 H 4.196936 4.556748 4.942397 10.723168 4.594482 42 H 7.120820 6.243614 8.279354 14.921375 7.130513 43 H 6.708279 6.092771 7.438253 14.686556 6.977207 44 H 3.264801 3.956940 4.075662 10.947821 4.120872 45 H 2.523649 4.182059 2.755794 9.192164 3.748611 46 H 5.638689 6.963317 3.005645 9.656846 6.667030 47 H 6.640036 7.924732 3.473631 10.551793 7.746001 48 H 6.091844 6.952060 4.187232 11.338749 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388741 1.551769 0.000000 14 C 4.799171 2.544831 1.563289 0.000000 15 C 5.896296 3.918946 2.562302 1.535140 0.000000 16 C 5.461456 2.976646 2.526548 1.506890 2.481698 17 C 7.237804 4.808608 4.825697 3.916773 4.665472 18 C 6.683495 4.390947 4.276054 3.673051 4.351094 19 C 10.353787 8.949668 8.925089 8.920528 9.277423 20 C 7.387533 5.362558 5.286354 4.937422 5.489181 21 C 8.365328 6.396171 6.523582 6.143399 6.775217 22 C 9.237205 7.470422 7.587978 7.340618 7.892489 23 C 9.237455 7.659394 7.622369 7.539135 7.942387 24 C 8.361440 6.822440 6.598031 6.600066 6.885350 25 C 7.393925 5.630966 5.346574 5.240363 5.574649 26 C 3.312220 2.515427 1.525467 2.537263 2.998429 27 C 3.733234 3.583268 2.536151 3.621080 3.663094 28 C 4.392376 4.718426 3.805988 4.763876 4.652949 29 C 4.696451 5.075805 4.348174 5.118551 5.093233 30 C 4.363303 4.385911 3.844229 4.417133 4.635804 31 C 3.673410 3.103701 2.557324 3.122602 3.616084 32 H 3.130963 4.462803 5.222112 6.635885 7.636985 33 H 1.080384 2.861607 3.594180 4.875560 5.920560 34 H 4.389702 2.661083 1.930697 2.485960 3.081542 35 H 4.913540 2.739265 2.163947 1.091797 2.153540 36 H 8.161010 5.769720 5.885193 4.952579 5.662058 37 H 8.606882 6.548140 6.811987 6.305727 7.047753 38 H 10.069795 8.328677 8.547186 8.269698 8.869807 39 H 8.610386 7.278957 6.940016 7.076453 7.228363 40 H 6.852237 5.149026 4.634750 4.618821 4.803907 41 H 4.024859 3.829147 2.732845 3.865115 3.816761 42 H 5.526582 6.122710 5.430972 6.168530 6.056253 43 H 5.006317 5.062279 4.689683 5.088595 5.346714 44 H 2.723280 1.089737 2.184723 2.814961 4.226707 45 H 3.298490 1.089316 2.176825 2.736654 4.182303 46 H 6.074382 4.221434 2.782925 2.168994 1.091234 47 H 6.848071 4.711420 3.512070 2.171571 1.091891 48 H 5.883462 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228439 1.363590 0.000000 19 C 7.737885 6.605854 5.700098 0.000000 20 C 3.598251 2.533252 1.473622 4.226555 0.000000 21 C 4.717773 3.027363 2.501027 3.716680 1.399021 22 C 5.973183 4.402411 3.771831 2.452054 2.418969 23 C 6.320249 5.196656 4.265992 1.434115 2.792441 24 C 5.542013 4.933568 3.763130 2.452424 2.418817 25 C 4.160554 3.753881 2.487069 3.717789 1.398217 26 C 3.869707 6.254539 5.763080 10.292235 6.769293 27 C 4.877804 7.244394 6.563972 10.535780 7.381042 28 C 6.127381 8.531596 7.912609 11.871841 8.758433 29 C 6.575980 8.989106 8.555115 12.914862 9.551433 30 C 5.869778 8.217957 7.963215 12.726332 9.094279 31 C 4.530915 6.860409 6.611952 11.482052 7.765375 32 H 6.778991 7.973367 7.071281 8.866942 7.150463 33 H 5.740630 7.649344 7.230123 11.270896 8.083601 34 H 2.445979 4.195736 3.181154 7.097614 3.785456 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204935 6.597062 2.932590 37 H 4.820580 2.742209 2.723909 4.581780 2.158159 38 H 6.859231 5.066612 4.644428 2.672500 3.401540 39 H 6.184055 5.870709 4.631896 2.673260 3.401412 40 H 3.783516 4.021943 2.686499 4.590662 2.147846 41 H 4.900495 7.147463 6.293470 9.781178 6.924257 42 H 7.639225 10.054425 9.630716 13.933057 10.621330 43 H 6.510208 8.773480 8.659131 13.614191 9.865134 44 H 3.389483 5.162130 5.012136 9.861835 6.124755 45 H 2.567872 3.954225 3.546385 8.108541 4.479411 46 H 2.769445 4.792794 4.198930 8.597038 5.102468 47 H 2.685322 4.465130 4.391717 9.445808 5.586981 48 H 3.436884 5.699003 5.407386 10.257686 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033754 9.073273 9.029012 7.928288 6.721092 27 C 8.705533 9.613092 9.370689 8.156638 7.073608 28 C 10.085651 10.994632 10.729905 9.494998 8.434894 29 C 10.841070 11.849012 11.710616 10.531153 9.390537 30 C 10.317564 11.424318 11.447892 10.363344 9.135175 31 C 8.963784 10.093212 10.176068 9.142642 7.883929 32 H 7.917652 8.355753 8.079520 7.322163 6.826786 33 H 9.087996 10.045257 10.103828 9.211471 8.163357 34 H 5.109439 5.999485 5.842552 4.729589 3.542765 35 H 6.797251 8.065735 8.394294 7.543099 6.170724 36 H 2.929123 4.246179 5.260306 5.270950 4.274990 37 H 1.083915 2.131853 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154764 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267670 9.060986 8.686959 7.420031 6.437893 42 H 11.917854 12.915095 12.748387 11.548536 10.429321 43 H 11.041028 12.199872 12.307102 11.269305 10.008661 44 H 7.079139 8.231544 8.542508 7.773736 6.544886 45 H 5.410628 6.504507 6.799907 6.087577 4.905457 46 H 6.455631 7.444950 7.325038 6.171670 4.940270 47 H 6.781548 7.939881 8.095286 7.133374 5.819701 48 H 7.837389 8.942269 8.944800 7.837656 6.554614 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382968 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632455 5.621150 6.441430 7.202633 7.212420 33 H 3.159406 3.675096 4.079789 4.074757 3.605318 34 H 3.200654 3.616966 4.999441 5.880498 5.636457 35 H 2.761893 4.036653 4.988417 5.045195 4.093231 36 H 7.308957 8.319967 9.601897 10.029280 9.214234 37 H 8.332895 9.145053 10.510819 11.152237 10.504608 38 H 10.048650 10.634163 12.017416 12.841734 12.370569 39 H 8.152628 8.197153 9.483173 10.611993 10.585490 40 H 5.907156 6.143129 7.482469 8.487892 8.324972 41 H 2.145581 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375727 2.163587 1.083339 44 H 2.737680 3.984991 4.916940 4.971731 4.037020 45 H 3.460847 4.488793 5.708102 6.128455 5.422335 46 H 3.319675 3.649367 4.728945 5.435011 5.218840 47 H 4.008406 4.724712 5.634928 5.958568 5.406884 48 H 2.672291 3.194741 3.928182 4.238171 3.852592 31 32 33 34 35 31 C 0.000000 32 H 6.475134 0.000000 33 H 3.110150 4.160921 0.000000 34 H 4.435052 5.010017 4.969365 0.000000 35 H 2.826933 7.126643 4.785358 3.487390 0.000000 36 H 7.859423 8.783142 8.577345 5.236160 5.210872 37 H 9.129067 8.378640 9.263185 5.637329 6.806606 38 H 11.024108 9.108151 10.880963 7.021730 8.932110 39 H 9.440422 7.369348 9.486345 5.014780 8.081947 40 H 7.132160 6.467028 7.583487 2.759798 5.632379 41 H 3.363347 5.283855 4.234914 3.181682 4.520641 42 H 3.383818 7.982239 4.839139 6.933177 6.051499 43 H 2.132395 7.998798 4.107298 6.554534 4.561653 44 H 2.797582 5.158133 2.682916 3.643486 2.564178 45 H 4.097904 4.599047 3.786464 2.557950 3.027841 46 H 4.243010 7.410246 6.252558 2.657535 3.060027 47 H 4.430194 8.593112 6.840817 3.887154 2.515056 48 H 3.071199 7.888899 5.748333 3.758125 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316844 0.000000 38 H 4.708761 2.456378 0.000000 39 H 6.282458 4.951336 4.297472 0.000000 40 H 4.744066 4.291924 4.950758 2.470610 0.000000 41 H 8.223413 8.818482 10.104395 7.357887 5.461464 42 H 11.090581 12.234519 13.912985 11.588443 9.506460 43 H 9.720785 11.144178 13.114211 11.544362 9.240929 44 H 6.057807 7.089629 9.035774 8.288394 6.108191 45 H 4.862710 5.513309 7.320632 6.657576 4.598311 46 H 5.800493 6.886173 8.469141 6.398724 4.061170 47 H 5.352226 6.962560 8.868308 7.552885 5.162259 48 H 6.692211 8.111077 9.929693 8.105302 5.719408 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970748 4.510910 0.000000 45 H 4.571643 7.186169 6.067954 1.770419 0.000000 46 H 3.490857 6.388985 6.052363 4.763453 4.409806 47 H 4.893711 6.871966 5.985342 4.911938 4.828098 48 H 3.557465 5.133465 4.547530 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4719815942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000032 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1333 709. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000000435 0.000000055 2 9 0.000000387 0.000000846 0.000000555 3 9 -0.000000272 0.000000570 0.000000077 4 8 -0.000000089 0.000000033 0.000000014 5 7 0.000000351 -0.000000231 0.000000690 6 7 0.000000704 -0.000000519 -0.000000280 7 7 0.000000781 -0.000000381 0.000000654 8 7 -0.000000213 0.000000035 -0.000000052 9 7 -0.000000712 -0.000001690 -0.000001129 10 6 0.000000765 -0.000000415 0.000000744 11 6 0.000000714 -0.000000087 0.000000497 12 6 0.000000365 0.000000315 0.000000345 13 6 0.000000255 0.000000236 0.000000168 14 6 0.000000004 0.000000578 0.000000127 15 6 -0.000000426 0.000000611 -0.000000165 16 6 -0.000000395 0.000000326 -0.000000013 17 6 -0.000000097 0.000000164 -0.000000006 18 6 -0.000000121 -0.000000305 -0.000000244 19 6 0.000000199 -0.000001882 -0.000000204 20 6 -0.000000209 -0.000000497 -0.000000254 21 6 -0.000000199 -0.000000693 -0.000000471 22 6 -0.000000714 -0.000000805 -0.000000465 23 6 -0.000000413 -0.000001158 -0.000000749 24 6 -0.000000458 -0.000000886 -0.000001101 25 6 -0.000000431 -0.000000595 -0.000000499 26 6 0.000000072 0.000000552 0.000000075 27 6 -0.000000043 0.000000396 0.000000072 28 6 0.000000174 0.000000473 0.000000155 29 6 0.000000127 0.000000959 0.000000230 30 6 0.000000173 0.000001072 0.000000425 31 6 0.000000012 0.000000814 0.000000586 32 1 0.000000732 -0.000000837 0.000000327 33 1 0.000000696 0.000000240 0.000000618 34 1 -0.000000079 -0.000000082 -0.000000042 35 1 -0.000000041 0.000000782 0.000000178 36 1 -0.000000091 0.000000031 -0.000000101 37 1 -0.000000051 -0.000000660 -0.000000209 38 1 -0.000000191 -0.000001251 -0.000000399 39 1 -0.000000436 -0.000001110 -0.000000757 40 1 -0.000000388 -0.000000507 -0.000000458 41 1 -0.000000209 0.000000233 -0.000000081 42 1 0.000000106 0.000001076 0.000000361 43 1 0.000000282 0.000001282 0.000000610 44 1 0.000000396 0.000000335 0.000000436 45 1 0.000000361 0.000000004 0.000000292 46 1 -0.000000544 0.000000504 -0.000000304 47 1 -0.000000522 0.000000831 -0.000000203 48 1 -0.000000393 0.000000860 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000546 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 0.000000107 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 3.23D-11 DEPred=-5.79D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.89481023D-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= 2.43473504D-03 Quartic linear search produced a step of -0.70112. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 -0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 -0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 -0.00000 -0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 -0.00000 0.00000 -0.00000 2.18699 R16 2.04280 0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 -0.00000 0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 0.00000 2.05930 R20 2.05851 -0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 -0.00000 0.00000 0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 -0.00000 0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 -0.00000 0.00000 -0.00000 2.78474 R32 2.71008 0.00000 0.00000 -0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 -0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 -0.00000 0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 -0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 -0.00000 0.00000 1.92922 A13 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.628688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977364 7.926604 6.672201 2 9 0 -1.993581 10.817235 2.821823 3 9 0 2.363547 9.382186 -0.058457 4 8 0 1.085029 8.419796 4.465501 5 7 0 1.126385 11.195088 5.090718 6 7 0 2.138360 10.916541 5.943564 7 7 0 2.709311 12.614134 4.570795 8 7 0 -0.491441 7.381725 6.489784 9 7 0 3.767691 4.254623 11.992262 10 6 0 3.059548 11.790703 5.592834 11 6 0 1.488257 12.206432 4.283106 12 6 0 -0.102296 10.427911 5.114144 13 6 0 -0.055356 9.191509 4.177612 14 6 0 -1.350361 8.337798 4.372576 15 6 0 -1.366097 7.115841 3.443473 16 6 0 -1.476986 7.878974 5.802319 17 6 0 -2.193304 7.229905 8.033605 18 6 0 -0.873913 7.013869 7.765439 19 6 0 2.984737 4.723057 11.280284 20 6 0 0.121515 6.431387 8.682718 21 6 0 -0.114393 6.372638 10.060454 22 6 0 0.817961 5.811172 10.914693 23 6 0 2.013826 5.303016 10.398431 24 6 0 2.264746 5.363694 9.025159 25 6 0 1.323231 5.924333 8.178946 26 6 0 0.067496 9.650291 2.727966 27 6 0 1.176738 9.297965 1.963414 28 6 0 1.279859 9.738289 0.655713 29 6 0 0.315436 10.527903 0.056547 30 6 0 -0.796425 10.886758 0.807888 31 6 0 -0.896780 10.445712 2.113906 32 1 0 4.015547 11.841466 6.094883 33 1 0 0.838750 12.610021 3.519899 34 1 0 0.919195 7.979475 5.321645 35 1 0 -2.207799 8.972044 4.139016 36 1 0 -2.743519 7.004436 8.934296 37 1 0 -1.027610 6.783562 10.475240 38 1 0 0.628516 5.771662 11.980928 39 1 0 3.192409 4.969859 8.626553 40 1 0 1.512490 5.966257 7.113616 41 1 0 1.953121 8.681995 2.395798 42 1 0 0.435100 10.851225 -0.970228 43 1 0 -1.586104 11.502907 0.395103 44 1 0 -0.929107 11.081866 4.838004 45 1 0 -0.242587 10.104492 6.144837 46 1 0 -0.482459 6.499390 3.616573 47 1 0 -2.255731 6.510057 3.627330 48 1 0 -1.374947 7.425210 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914162 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479492 3.876189 5.597427 2.845145 0.000000 6 N 5.970030 5.179581 6.199131 3.086731 1.352415 7 N 7.663362 5.329628 5.656414 4.499094 2.188530 8 N 2.551466 5.245292 7.418374 2.767774 4.372241 9 N 9.342498 12.663218 13.171308 9.010964 10.137942 10 C 7.248490 5.844676 6.182432 4.066032 2.084225 11 C 6.630722 4.023482 5.252777 3.812410 1.343877 12 C 4.117049 2.997209 5.824923 2.421364 1.448713 13 C 4.044885 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994358 5.875195 2.438541 3.848910 15 C 3.698405 3.805326 5.595541 2.958522 5.056297 16 C 1.734963 4.217061 7.166452 2.939981 4.275574 17 C 1.718592 6.330205 9.533031 4.989456 5.950092 18 C 2.540229 6.337081 8.792237 4.087013 5.351440 19 C 8.188027 11.552844 12.274380 7.982232 9.146113 20 C 3.985085 7.619671 9.494318 4.760992 6.050213 21 C 4.700177 8.699630 10.843889 6.077249 7.035185 22 C 6.072749 9.922700 11.642637 6.961919 7.937276 23 C 6.758696 10.191707 11.229801 6.765843 7.979716 24 C 6.291633 9.292784 9.933284 5.614443 7.126068 25 C 4.977397 7.977500 8.994099 4.480374 6.112018 26 C 5.272500 2.370360 3.620481 2.359771 3.015003 27 C 6.427276 3.618835 2.345969 2.653306 3.658092 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142534 30 C 6.921646 2.343918 3.605512 4.796239 4.704775 31 C 5.608279 1.357258 4.059555 3.682649 3.676435 32 H 8.034940 6.918930 6.829404 4.790684 3.126245 33 H 6.814259 3.423957 5.054558 4.302650 2.133599 34 H 4.124315 4.773495 5.744498 0.976916 3.230545 35 H 2.846437 2.277194 6.219663 3.354741 4.118792 36 H 2.454007 7.243077 10.611570 6.052367 6.878285 37 H 4.423934 8.705080 11.367127 6.577041 7.286586 38 H 6.769691 10.780649 12.688302 7.981394 8.782734 39 H 7.115330 9.735563 9.776760 5.801505 7.451446 40 H 4.919004 7.365053 7.989462 3.635256 5.619775 41 H 6.570230 4.507461 2.584973 2.259647 3.776470 42 H 8.865948 4.503254 2.590041 5.990109 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431496 44 H 4.185130 2.295238 6.140506 3.358886 2.074062 45 H 3.535578 3.823140 6.767165 2.724139 2.043196 46 H 4.195039 4.643157 5.469562 2.620239 5.177940 47 H 3.434909 4.389687 6.570531 3.938313 5.960682 48 H 4.593044 3.474043 4.882173 3.364398 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426931 0.000000 9 N 9.144540 11.228525 7.628646 0.000000 10 C 1.317482 1.358406 5.731765 9.911945 0.000000 11 C 2.200812 1.319075 5.662723 11.307439 2.087384 12 C 2.438696 3.602768 3.364977 10.019720 3.476148 13 C 3.302531 4.417277 2.968439 10.002864 4.296660 14 C 4.614010 5.899769 2.476770 10.046213 5.732267 15 C 5.742559 6.936211 3.180523 10.374206 6.786782 16 C 4.724139 6.439213 1.300447 8.885829 5.993801 17 C 6.059939 8.063287 2.302774 7.749628 7.372292 18 C 5.255840 7.376192 1.381629 6.857402 6.558237 19 C 8.219256 10.361573 6.488545 1.157307 9.072172 20 C 5.629141 7.863266 2.467350 5.383863 6.848481 21 C 6.532283 8.778720 3.729625 4.825811 7.706423 22 C 7.247093 9.492235 4.874524 3.504984 8.312742 23 C 7.167496 9.375365 5.086739 2.591423 8.141092 24 C 6.351874 8.521025 4.254074 3.506078 7.329326 25 C 5.530236 7.726151 2.875812 4.827494 6.642069 26 C 4.028889 4.377165 4.428327 11.341599 4.662747 27 C 4.402965 4.488228 5.190648 11.520683 4.788674 28 C 5.485132 5.063762 6.536612 12.836559 5.635145 29 C 6.175036 5.519188 7.206666 13.918815 6.306765 30 C 5.915152 5.425264 6.682980 13.780661 6.211389 31 C 4.909179 4.872603 5.357297 12.556624 5.437322 32 H 2.098146 2.150840 6.352810 9.612529 1.081002 33 H 3.229708 2.145554 6.158304 12.254481 3.146472 34 H 3.240294 5.024774 1.926590 8.153869 4.379511 35 H 5.091813 6.134266 3.316793 10.937735 6.148445 36 H 6.934102 8.957801 3.345121 7.701200 8.230996 37 H 6.902244 9.100694 4.065604 5.629547 8.100260 38 H 8.074600 10.298504 5.830889 3.486540 9.107498 39 H 6.608515 8.667034 4.894244 3.488626 7.466258 40 H 5.125041 7.217519 2.531493 5.640639 6.215331 41 H 4.196922 4.556770 4.942399 10.723172 4.594484 42 H 7.120806 6.243622 8.279353 14.921376 7.130506 43 H 6.708269 6.092768 7.438250 14.686553 6.977199 44 H 3.264805 3.956935 4.075656 10.947811 4.120872 45 H 2.523656 4.182058 2.755790 9.192153 3.748614 46 H 5.638687 6.963334 3.005651 9.656859 6.667039 47 H 6.640035 7.924741 3.473638 10.551809 7.746006 48 H 6.091837 6.952069 4.187236 11.338759 6.995378 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562303 1.535141 0.000000 16 C 5.461462 2.976648 2.526550 1.506890 2.481697 17 C 7.237814 4.808618 4.825701 3.916773 4.665468 18 C 6.683502 4.390950 4.276056 3.673052 4.351096 19 C 10.353785 8.949660 8.925087 8.920530 9.277434 20 C 7.387538 5.362557 5.286354 4.937423 5.489185 21 C 8.365368 6.396199 6.523599 6.143405 6.775215 22 C 9.237239 7.470443 7.587991 7.340623 7.892489 23 C 9.237455 7.659387 7.622366 7.539136 7.942395 24 C 8.361403 6.822406 6.598011 6.600062 6.885365 25 C 7.393888 5.630928 5.346552 5.240359 5.574664 26 C 3.312232 2.515427 1.525467 2.537262 2.998428 27 C 3.733255 3.583268 2.536151 3.621079 3.663093 28 C 4.392396 4.718426 3.805988 4.763875 4.652948 29 C 4.696464 5.075805 4.348174 5.118550 5.093230 30 C 4.363308 4.385909 3.844229 4.417131 4.635801 31 C 3.673414 3.103700 2.557324 3.122600 3.616081 32 H 3.130963 4.462805 5.222112 6.635888 7.636989 33 H 1.080384 2.861606 3.594195 4.875567 5.920574 34 H 4.389711 2.661079 1.930696 2.485963 3.081550 35 H 4.913539 2.739264 2.163947 1.091797 2.153540 36 H 8.161020 5.769731 5.885197 4.952578 5.662052 37 H 8.606953 6.548194 6.812019 6.305738 7.047747 38 H 10.069850 8.328713 8.547208 8.269705 8.869804 39 H 8.610322 7.278903 6.939984 7.076446 7.228383 40 H 6.852165 5.148959 4.634707 4.618812 4.803931 41 H 4.024883 3.829147 2.732845 3.865115 3.816761 42 H 5.526594 6.122710 5.430972 6.168528 6.056250 43 H 5.006317 5.062277 4.689683 5.088593 5.346710 44 H 2.723272 1.089737 2.184721 2.814958 4.226704 45 H 3.298487 1.089316 2.176825 2.736655 4.182305 46 H 6.074398 4.221436 2.782927 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244815 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605856 5.700099 0.000000 20 C 3.598251 2.533253 1.473622 4.226557 0.000000 21 C 4.717776 3.027358 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320250 5.196657 4.265993 1.434115 2.792442 24 C 5.542011 4.933573 3.763131 2.452425 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254542 5.763082 10.292234 6.769294 27 C 4.877805 7.244396 6.563975 10.535782 7.381044 28 C 6.127381 8.531597 7.912611 11.871844 8.758435 29 C 6.575979 8.989106 8.555116 12.914863 9.551434 30 C 5.869776 8.217958 7.963215 12.726330 9.094278 31 C 4.530913 6.860410 6.611951 11.482049 7.765374 32 H 6.779001 7.973392 7.071299 8.866945 7.150478 33 H 5.740634 7.649349 7.230127 11.270893 8.083603 34 H 2.445983 4.195740 3.181157 7.097612 3.785457 35 H 2.120253 4.266507 4.331819 9.798676 5.703147 36 H 3.489728 1.079267 2.204936 6.597065 2.932592 37 H 4.820587 2.742198 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184051 5.870716 4.631896 2.673261 3.401412 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900496 7.147466 6.293473 9.781181 6.924260 42 H 7.639224 10.054425 9.630716 13.933059 10.621331 43 H 6.510206 8.773479 8.659130 13.614188 9.865133 44 H 3.389482 5.162137 5.012137 9.861826 6.124752 45 H 2.567876 3.954237 3.546389 8.108531 4.479410 46 H 2.769444 4.792788 4.198930 8.597050 5.102473 47 H 2.685322 4.465124 4.391719 9.445823 5.586988 48 H 3.436884 5.699000 5.407387 10.257696 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397325 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033771 9.073287 9.029011 7.928270 6.721073 27 C 8.705551 9.613108 9.370691 8.156623 7.073592 28 C 10.085668 10.994647 10.729907 9.494984 8.434879 29 C 10.841086 11.849026 11.710617 10.531138 9.390521 30 C 10.317578 11.424330 11.447890 10.363327 9.135158 31 C 8.963798 10.093223 10.176065 9.142624 7.883910 32 H 7.917717 8.355811 8.079526 7.322114 6.826739 33 H 9.088029 10.045285 10.103827 9.211439 8.163325 34 H 5.109456 5.999497 5.842551 4.729570 3.542742 35 H 6.797256 8.065739 8.394294 7.543093 6.170718 36 H 2.929113 4.246173 5.260309 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267689 9.061003 8.686962 7.420017 6.437877 42 H 11.917870 12.915110 12.748388 11.548522 10.429306 43 H 11.041041 12.199883 12.307100 11.269288 10.008643 44 H 7.079164 8.231562 8.542500 7.773703 6.544850 45 H 5.410658 6.504528 6.799899 6.087540 4.905417 46 H 6.455628 7.444950 7.325049 6.171689 4.940289 47 H 6.781540 7.939878 8.095298 7.133401 5.819729 48 H 7.837388 8.942270 8.944807 7.837668 6.554626 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621145 6.441422 7.202623 7.212411 33 H 3.159429 3.675131 4.079826 4.074786 3.605335 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761892 4.036652 4.988416 5.045192 4.093228 36 H 7.308959 8.319969 9.601898 10.029280 9.214234 37 H 8.332926 9.145084 10.510849 11.152266 10.504636 38 H 10.048672 10.634188 12.017440 12.841757 12.370590 39 H 8.152598 8.197125 9.483146 10.611967 10.585462 40 H 5.907118 6.143093 7.482437 8.487861 8.324940 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737679 3.984990 4.916938 4.971729 4.037017 45 H 3.460847 4.488794 5.708102 6.128454 5.422334 46 H 3.319676 3.649369 4.728945 5.435011 5.218839 47 H 4.008404 4.724711 5.634926 5.958564 5.406879 48 H 2.672290 3.194739 3.928179 4.238167 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475128 0.000000 33 H 3.110163 4.160921 0.000000 34 H 4.435052 5.010017 4.969378 0.000000 35 H 2.826931 7.126643 4.785357 3.487392 0.000000 36 H 7.859424 8.783171 8.577349 5.236165 5.210872 37 H 9.129095 8.378745 9.263245 5.637358 6.806618 38 H 11.024128 9.108240 10.881009 7.021750 8.932117 39 H 9.440392 7.369253 9.486290 5.014748 8.081938 40 H 7.132125 6.466931 7.583425 2.759747 5.632368 41 H 3.363346 5.283852 4.234951 3.181684 4.520641 42 H 3.383818 7.982228 4.839166 6.933178 6.051496 43 H 2.132396 7.998788 4.107306 6.554534 4.561650 44 H 2.797579 5.158134 2.682904 3.643482 2.564173 45 H 4.097903 4.599052 3.786458 2.557945 3.027841 46 H 4.243009 7.410253 6.252579 2.657547 3.060027 47 H 4.430190 8.593118 6.840827 3.887164 2.515055 48 H 3.071196 7.888899 5.748348 3.758132 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708749 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223416 8.818514 10.104421 7.357859 5.461428 42 H 11.090581 12.234547 13.913008 11.588417 9.506430 43 H 9.720785 11.144205 13.114230 11.544335 9.240898 44 H 6.057816 7.089680 9.035808 8.288342 6.108131 45 H 4.862724 5.513368 7.320669 6.657519 4.598241 46 H 5.800486 6.886164 8.469137 6.398751 4.061202 47 H 5.352217 6.962539 8.868297 7.552924 5.162305 48 H 6.692206 8.111073 9.929693 8.105319 5.719426 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970746 4.510907 0.000000 45 H 4.571643 7.186169 6.067952 1.770419 0.000000 46 H 3.490860 6.388985 6.052362 4.763451 4.409809 47 H 4.893712 6.871962 5.985336 4.911934 4.828100 48 H 3.557464 5.133460 4.547526 4.419068 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716290679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000024 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1617 1400. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000520 0.000000139 2 9 0.000000331 0.000000931 0.000000530 3 9 -0.000000133 0.000000507 0.000000023 4 8 -0.000000035 0.000000062 -0.000000069 5 7 0.000000510 0.000000085 0.000000404 6 7 0.000000543 -0.000000543 0.000000366 7 7 0.000000697 -0.000000308 0.000000587 8 7 -0.000000163 0.000000036 -0.000000098 9 7 -0.000000524 -0.000001781 -0.000000946 10 6 0.000000704 -0.000000558 0.000000346 11 6 0.000000716 -0.000000106 0.000000478 12 6 0.000000342 0.000000140 0.000000312 13 6 0.000000009 0.000000254 0.000000149 14 6 -0.000000100 0.000000529 0.000000033 15 6 -0.000000379 0.000000721 -0.000000119 16 6 -0.000000010 0.000000273 0.000000067 17 6 -0.000000146 -0.000000042 -0.000000122 18 6 -0.000000157 -0.000000068 -0.000000245 19 6 -0.000000314 -0.000001607 -0.000000704 20 6 -0.000000258 -0.000000535 -0.000000327 21 6 -0.000000150 -0.000000600 -0.000000338 22 6 -0.000000344 -0.000001046 -0.000000471 23 6 -0.000000385 -0.000001162 -0.000000662 24 6 -0.000000388 -0.000000949 -0.000000718 25 6 -0.000000420 -0.000000733 -0.000000537 26 6 0.000000039 0.000000514 0.000000210 27 6 0.000000011 0.000000414 0.000000051 28 6 -0.000000078 0.000000665 0.000000132 29 6 0.000000099 0.000000903 0.000000364 30 6 0.000000238 0.000001018 0.000000470 31 6 0.000000146 0.000000858 0.000000337 32 1 0.000000721 -0.000000876 0.000000349 33 1 0.000000736 0.000000230 0.000000723 34 1 -0.000000160 -0.000000141 -0.000000132 35 1 -0.000000002 0.000000725 0.000000211 36 1 -0.000000118 0.000000028 -0.000000087 37 1 -0.000000061 -0.000000606 -0.000000224 38 1 -0.000000193 -0.000001190 -0.000000472 39 1 -0.000000519 -0.000001098 -0.000000767 40 1 -0.000000404 -0.000000481 -0.000000483 41 1 -0.000000149 0.000000178 -0.000000067 42 1 0.000000098 0.000001068 0.000000396 43 1 0.000000320 0.000001245 0.000000625 44 1 0.000000472 0.000000381 0.000000556 45 1 0.000000381 -0.000000043 0.000000300 46 1 -0.000000502 0.000000473 -0.000000293 47 1 -0.000000512 0.000000843 -0.000000183 48 1 -0.000000404 0.000000874 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.05D-11 DEPred=-4.63D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.46312428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 -0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 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 0.000017 0.000004 NO Predicted change in Energy=-8.029430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977369 7.926586 6.672194 2 9 0 -1.993575 10.817247 2.821834 3 9 0 2.363533 9.382178 -0.058467 4 8 0 1.085029 8.419790 4.465496 5 7 0 1.126396 11.195083 5.090716 6 7 0 2.138378 10.916530 5.943551 7 7 0 2.709320 12.614129 4.570786 8 7 0 -0.491441 7.381729 6.489787 9 7 0 3.767690 4.254642 11.992277 10 6 0 3.059564 11.790693 5.592817 11 6 0 1.488263 12.206430 4.283105 12 6 0 -0.102286 10.427908 5.114148 13 6 0 -0.055354 9.191508 4.177612 14 6 0 -1.350361 8.337801 4.372577 15 6 0 -1.366102 7.115846 3.443472 16 6 0 -1.476986 7.878973 5.802319 17 6 0 -2.193310 7.229886 8.033598 18 6 0 -0.873915 7.013863 7.765438 19 6 0 2.984736 4.723071 11.280295 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114408 6.372618 10.060452 22 6 0 0.817945 5.811156 10.914695 23 6 0 2.013824 5.303025 10.398439 24 6 0 2.264758 5.363723 9.025170 25 6 0 1.323241 5.924356 8.178954 26 6 0 0.067495 9.650292 2.727966 27 6 0 1.176733 9.297962 1.963409 28 6 0 1.279850 9.738287 0.655708 29 6 0 0.315429 10.527907 0.056547 30 6 0 -0.796427 10.886766 0.807893 31 6 0 -0.896780 10.445719 2.113911 32 1 0 4.015568 11.841451 6.094858 33 1 0 0.838749 12.610024 3.519906 34 1 0 0.919197 7.979470 5.321641 35 1 0 -2.207798 8.972051 4.139020 36 1 0 -2.743527 7.004408 8.934285 37 1 0 -1.027636 6.783522 10.475234 38 1 0 0.628490 5.771631 11.980927 39 1 0 3.192431 4.969908 8.626569 40 1 0 1.512512 5.966295 7.113626 41 1 0 1.953114 8.681987 2.395789 42 1 0 0.435090 10.851229 -0.970228 43 1 0 -1.586105 11.502920 0.395113 44 1 0 -0.929098 11.081864 4.838015 45 1 0 -0.242570 10.104485 6.144840 46 1 0 -0.482465 6.499393 3.616568 47 1 0 -2.255737 6.510064 3.627330 48 1 0 -1.374955 7.425217 2.397050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914168 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649284 4.234056 4.798646 0.000000 5 N 5.479510 3.876184 5.597429 2.845147 0.000000 6 N 5.970054 5.179576 6.199125 3.086730 1.352415 7 N 7.663380 5.329619 5.656417 4.499098 2.188530 8 N 2.551466 5.245291 7.418376 2.767775 4.372238 9 N 9.342498 12.663214 13.171322 9.010969 10.137934 10 C 7.248512 5.844669 6.182427 4.066033 2.084225 11 C 6.630737 4.023473 5.252785 3.812415 1.343877 12 C 4.117064 2.997209 5.824926 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438540 3.848910 15 C 3.698395 3.805328 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166452 2.939983 4.275577 17 C 1.718592 6.330208 9.533032 4.989461 5.950108 18 C 2.540229 6.337081 8.792240 4.087017 5.351447 19 C 8.188028 11.552841 12.274392 7.982237 9.146106 20 C 3.985085 7.619669 9.494323 4.760997 6.050215 21 C 4.700176 8.699632 10.843900 6.077261 7.035201 22 C 6.072747 9.922701 11.642651 6.961930 7.937288 23 C 6.758696 10.191704 11.229811 6.765847 7.979712 24 C 6.291634 9.292777 9.933288 5.614440 7.126048 25 C 4.977399 7.977493 8.994101 4.480369 6.111999 26 C 5.272504 2.370360 3.620481 2.359772 3.015002 27 C 6.427277 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036196 4.670663 29 C 7.834295 3.614143 2.349607 4.947249 5.142533 30 C 6.921647 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676432 32 H 8.034964 6.918922 6.829396 4.790683 3.126245 33 H 6.814269 3.423947 5.054574 4.302657 2.133599 34 H 4.124320 4.773495 5.744498 0.976916 3.230545 35 H 2.846438 2.277196 6.219660 3.354741 4.118792 36 H 2.454006 7.243081 10.611571 6.052373 6.878305 37 H 4.423932 8.705086 11.367142 6.577057 7.286616 38 H 6.769689 10.780652 12.688319 7.981408 8.782754 39 H 7.115332 9.735553 9.776761 5.801496 7.451414 40 H 4.919007 7.365044 7.989457 3.635241 5.619740 41 H 6.570230 4.507461 2.584973 2.259647 3.776472 42 H 8.865947 4.503254 2.590041 5.990109 6.109924 43 H 7.357141 2.554438 4.505876 5.762696 5.431493 44 H 4.185141 2.295239 6.140512 3.358886 2.074062 45 H 3.535600 3.823143 6.767165 2.724136 2.043197 46 H 4.195030 4.643159 5.469556 2.620237 5.177939 47 H 3.434892 4.389690 6.570525 3.938311 5.960682 48 H 4.593034 3.474047 4.882167 3.364397 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426931 0.000000 9 N 9.144533 11.228522 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911942 0.000000 11 C 2.200812 1.319075 5.662722 11.307434 2.087384 12 C 2.438696 3.602768 3.364971 10.019710 3.476148 13 C 3.302529 4.417277 2.968438 10.002864 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742558 6.936210 3.180528 10.374217 6.786781 16 C 4.724145 6.439218 1.300447 8.885830 5.993807 17 C 6.059963 8.063306 2.302774 7.749628 7.372316 18 C 5.255852 7.376201 1.381629 6.857402 6.558250 19 C 8.219251 10.361572 6.488547 1.157307 9.072171 20 C 5.629148 7.863273 2.467350 5.383864 6.848490 21 C 6.532308 8.778743 3.729626 4.825811 7.706452 22 C 7.247113 9.492255 4.874525 3.504984 8.312767 23 C 7.167494 9.375366 5.086740 2.591423 8.141093 24 C 6.351851 8.521007 4.254074 3.506079 7.329305 25 C 5.530215 7.726135 2.875812 4.827494 6.642050 26 C 4.028883 4.377162 4.428328 11.341602 4.662742 27 C 4.402959 4.488229 5.190650 11.520691 4.788670 28 C 5.485126 5.063762 6.536613 12.836569 5.635139 29 C 6.175030 5.519184 7.206667 13.918822 6.306758 30 C 5.915146 5.425256 6.682980 13.780663 6.211381 31 C 4.909174 4.872596 5.357296 12.556625 5.437315 32 H 2.098146 2.150840 6.352812 9.612527 1.081002 33 H 3.229708 2.145554 6.158301 12.254476 3.146472 34 H 3.240292 5.024777 1.926592 8.153873 4.379512 35 H 5.091814 6.134264 3.316792 10.937735 6.148444 36 H 6.934131 8.957825 3.345121 7.701200 8.231026 37 H 6.902286 9.100732 4.065606 5.629547 8.100306 38 H 8.074630 10.298535 5.830890 3.486540 9.107534 39 H 6.608473 8.667000 4.894244 3.488627 7.466218 40 H 5.124999 7.217485 2.531492 5.640640 6.215291 41 H 4.196918 4.556775 4.942401 10.723182 4.594482 42 H 7.120800 6.243618 8.279354 14.921384 7.130498 43 H 6.708263 6.092758 7.438250 14.686554 6.977190 44 H 3.264805 3.956934 4.075647 10.947796 4.120872 45 H 2.523658 4.182059 2.755781 9.192136 3.748615 46 H 5.638685 6.963334 3.005659 9.656875 6.667037 47 H 6.640035 7.924740 3.473644 10.551821 7.746006 48 H 6.091834 6.952067 4.187241 11.338771 6.995375 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388752 1.551769 0.000000 14 C 4.799175 2.544831 1.563288 0.000000 15 C 5.896306 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976650 2.526551 1.506891 2.481697 17 C 7.237829 4.808628 4.825706 3.916773 4.665462 18 C 6.683508 4.390951 4.276058 3.673053 4.351096 19 C 10.353780 8.949650 8.925087 8.920533 9.277444 20 C 7.387541 5.362553 5.286355 4.937424 5.489190 21 C 8.365385 6.396206 6.523606 6.143407 6.775216 22 C 9.237253 7.470446 7.587998 7.340626 7.892493 23 C 9.237452 7.659378 7.622367 7.539139 7.942405 24 C 8.361386 6.822387 6.598005 6.600064 6.885379 25 C 7.393871 5.630910 5.346545 5.240360 5.574676 26 C 3.312232 2.515428 1.525467 2.537261 2.998427 27 C 3.733260 3.583269 2.536151 3.621077 3.663089 28 C 4.392400 4.718428 3.805988 4.763873 4.652944 29 C 4.696464 5.075807 4.348174 5.118548 5.093227 30 C 4.363304 4.385911 3.844229 4.417130 4.635800 31 C 3.673409 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462805 5.222110 6.635888 7.636987 33 H 1.080384 2.861606 3.594197 4.875566 5.920574 34 H 4.389713 2.661076 1.930696 2.485964 3.081551 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161039 5.769744 5.885203 4.952577 5.662044 37 H 8.606983 6.548211 6.812032 6.305740 7.047743 38 H 10.069872 8.328722 8.547218 8.269708 8.869806 39 H 8.610292 7.278875 6.939973 7.076447 7.228401 40 H 6.852134 5.148930 4.634693 4.618813 4.803949 41 H 4.024891 3.829149 2.732846 3.865113 3.816757 42 H 5.526595 6.122712 5.430973 6.168527 6.056247 43 H 5.006311 5.062278 4.689683 5.088593 5.346710 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074399 4.221435 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883470 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292237 6.769296 27 C 4.877805 7.244399 6.563977 10.535790 7.381049 28 C 6.127381 8.531598 7.912613 11.871852 8.758439 29 C 6.575979 8.989107 8.555118 12.914869 9.551437 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530914 6.860413 6.611952 11.482050 7.765374 32 H 6.779009 7.973419 7.071315 8.866945 7.150490 33 H 5.740634 7.649358 7.230130 11.270889 8.083604 34 H 2.445985 4.195746 3.181162 7.097616 3.785461 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204936 6.597065 2.932592 37 H 4.820588 2.742194 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783512 4.021955 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293477 9.781191 6.924266 42 H 7.639223 10.054426 9.630718 13.933066 10.621334 43 H 6.510206 8.773481 8.659130 13.614189 9.865133 44 H 3.389480 5.162143 5.012134 9.861811 6.124744 45 H 2.567879 3.954252 3.546389 8.108515 4.479403 46 H 2.769445 4.792782 4.198933 8.597065 5.102480 47 H 2.685320 4.465113 4.391717 9.445834 5.586991 48 H 3.436884 5.698994 5.407388 10.257707 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033778 9.073294 9.029013 7.928267 6.721069 27 C 8.705561 9.613119 9.370697 8.156623 7.073591 28 C 10.085678 10.994658 10.729915 9.494985 8.434879 29 C 10.841094 11.849035 11.710622 10.531139 9.390520 30 C 10.317584 11.424336 11.447893 10.363325 9.135155 31 C 8.963804 10.093228 10.176066 9.142620 7.883906 32 H 7.917751 8.355841 8.079530 7.322092 6.826720 33 H 9.088041 10.045294 10.103824 9.211423 8.163310 34 H 5.109466 5.999507 5.842554 4.729566 3.542737 35 H 6.797256 8.065739 8.394294 7.543093 6.170717 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267702 9.061016 8.686971 7.420019 6.437877 42 H 11.917878 12.915119 12.748394 11.548523 10.429306 43 H 11.041045 12.199887 12.307100 11.269285 10.008639 44 H 7.079165 8.231559 8.542487 7.773682 6.544830 45 H 5.410663 6.504527 6.799885 6.087514 4.905391 46 H 6.455632 7.444957 7.325062 6.171706 4.940305 47 H 6.781537 7.939879 8.095308 7.133418 5.819744 48 H 7.837390 8.942275 8.944817 7.837682 6.554638 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621138 6.441413 7.202613 7.212401 33 H 3.159433 3.675142 4.079838 4.074793 3.605334 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036650 4.988413 5.045190 4.093227 36 H 7.308963 8.319972 9.601900 10.029281 9.214236 37 H 8.332938 9.145098 10.510862 11.152278 10.504645 38 H 10.048683 10.634202 12.017455 12.841768 12.370598 39 H 8.152591 8.197121 9.483144 10.611964 10.585457 40 H 5.907108 6.143085 7.482430 8.487855 8.324933 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737682 3.984995 4.916944 4.971735 4.037022 45 H 3.460847 4.488793 5.708103 6.128456 5.422336 46 H 3.319674 3.649365 4.728941 5.435008 5.218838 47 H 4.008403 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194735 3.928174 4.238164 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475119 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010018 4.969381 0.000000 35 H 2.826930 7.126643 4.785353 3.487392 0.000000 36 H 7.859427 8.783206 8.577361 5.236171 5.210872 37 H 9.129104 8.378798 9.263267 5.637373 6.806619 38 H 11.024135 9.108284 10.881026 7.021763 8.932118 39 H 9.440385 7.369208 9.486264 5.014739 8.081938 40 H 7.132116 6.466889 7.583398 2.759730 5.632367 41 H 3.363346 5.283847 4.234965 3.181685 4.520639 42 H 3.383818 7.982217 4.839174 6.933179 6.051494 43 H 2.132395 7.998777 4.107302 6.554534 4.561649 44 H 2.797583 5.158134 2.682903 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557938 3.027845 46 H 4.243009 7.410251 6.252581 2.657548 3.060027 47 H 4.430190 8.593117 6.840826 3.887165 2.515055 48 H 3.071197 7.888894 5.748349 3.758133 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708744 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744085 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818530 10.104438 7.357856 5.461419 42 H 11.090582 12.234558 13.913020 11.588416 9.506425 43 H 9.720786 11.144212 13.114237 11.544329 9.240891 44 H 6.057823 7.089690 9.035810 8.288314 6.108103 45 H 4.862742 5.513387 7.320675 6.657484 4.598204 46 H 5.800479 6.886163 8.469142 6.398773 4.061224 47 H 5.352203 6.962529 8.868294 7.552947 5.162330 48 H 6.692198 8.111071 9.929695 8.105336 5.719442 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970752 4.510912 0.000000 45 H 4.571642 7.186170 6.067955 1.770419 0.000000 46 H 3.490854 6.388981 6.052362 4.763450 4.409808 47 H 4.893707 6.871958 5.985336 4.911933 4.828101 48 H 3.557459 5.133457 4.547526 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4713404402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000002 -0.000007 0.000008 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3539 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000000497 0.000000085 2 9 0.000000306 0.000000917 0.000000514 3 9 -0.000000120 0.000000537 0.000000016 4 8 -0.000000095 -0.000000002 0.000000005 5 7 0.000000496 -0.000000162 0.000000423 6 7 0.000000421 -0.000000289 0.000000304 7 7 0.000000868 -0.000000263 0.000000606 8 7 -0.000000104 -0.000000039 -0.000000247 9 7 -0.000000525 -0.000001802 -0.000000974 10 6 0.000000706 -0.000000666 0.000000374 11 6 0.000000650 -0.000000139 0.000000577 12 6 0.000000413 0.000000094 0.000000299 13 6 0.000000075 0.000000421 0.000000076 14 6 -0.000000137 0.000000518 0.000000128 15 6 -0.000000379 0.000000677 -0.000000146 16 6 -0.000000317 0.000000359 -0.000000171 17 6 -0.000000123 0.000000102 -0.000000107 18 6 -0.000000249 -0.000000197 0.000000066 19 6 -0.000000323 -0.000001581 -0.000000688 20 6 -0.000000206 -0.000000507 -0.000000372 21 6 -0.000000154 -0.000000662 -0.000000362 22 6 -0.000000213 -0.000000997 -0.000000465 23 6 -0.000000468 -0.000001135 -0.000000678 24 6 -0.000000450 -0.000001041 -0.000000702 25 6 -0.000000402 -0.000000686 -0.000000478 26 6 0.000000077 0.000000488 0.000000212 27 6 -0.000000106 0.000000454 0.000000137 28 6 -0.000000016 0.000000593 0.000000210 29 6 0.000000097 0.000000937 0.000000296 30 6 0.000000173 0.000001028 0.000000454 31 6 0.000000261 0.000000762 0.000000501 32 1 0.000000709 -0.000000831 0.000000360 33 1 0.000000696 0.000000248 0.000000631 34 1 -0.000000063 -0.000000082 -0.000000188 35 1 0.000000007 0.000000706 0.000000233 36 1 -0.000000078 0.000000049 -0.000000080 37 1 -0.000000053 -0.000000533 -0.000000211 38 1 -0.000000158 -0.000001146 -0.000000486 39 1 -0.000000541 -0.000001159 -0.000000766 40 1 -0.000000432 -0.000000540 -0.000000525 41 1 -0.000000138 0.000000206 -0.000000075 42 1 0.000000097 0.000001078 0.000000383 43 1 0.000000297 0.000001251 0.000000606 44 1 0.000000499 0.000000368 0.000000511 45 1 0.000000366 0.000000001 0.000000289 46 1 -0.000000529 0.000000479 -0.000000304 47 1 -0.000000521 0.000000829 -0.000000197 48 1 -0.000000402 0.000000862 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000070 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 6.82D-12 DEPred=-8.03D-12 R=-8.50D-01 Trust test=-8.50D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.14066867D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 -0.00000 0.00000 -0.00000 -0.00000 2.61480 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24503 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08130 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56404 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59596 -0.00000 0.00000 -0.00001 -0.00001 -0.59598 D19 -2.63600 0.00000 0.00000 -0.00001 -0.00001 -2.63601 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 -0.00000 0.00000 -0.00000 -0.00000 0.01287 D29 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0.00000 0.00000 0.00000 0.01458 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D105 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01221 D106 3.12624 -0.00000 0.00000 -0.00000 -0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D110 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D111 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D112 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.319330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977356 7.926623 6.672207 2 9 0 -1.993586 10.817226 2.821817 3 9 0 2.363555 9.382196 -0.058453 4 8 0 1.085033 8.419807 4.465505 5 7 0 1.126374 11.195097 5.090720 6 7 0 2.138343 10.916559 5.943576 7 7 0 2.709300 12.614143 4.570797 8 7 0 -0.491439 7.381721 6.489783 9 7 0 3.767684 4.254594 11.992254 10 6 0 3.059532 11.790720 5.592844 11 6 0 1.488249 12.206435 4.283102 12 6 0 -0.102305 10.427915 5.114143 13 6 0 -0.055356 9.191512 4.177612 14 6 0 -1.350356 8.337794 4.372575 15 6 0 -1.366080 7.115834 3.443477 16 6 0 -1.476982 7.878976 5.802319 17 6 0 -2.193298 7.229923 8.033610 18 6 0 -0.873909 7.013875 7.765441 19 6 0 2.984732 4.723034 11.280277 20 6 0 0.121517 6.431386 8.682718 21 6 0 -0.114377 6.372665 10.060457 22 6 0 0.817974 5.811191 10.914694 23 6 0 2.013823 5.303001 10.398426 24 6 0 2.264729 5.363653 9.025151 25 6 0 1.323216 5.924299 8.178940 26 6 0 0.067496 9.650293 2.727965 27 6 0 1.176743 9.297973 1.963417 28 6 0 1.279863 9.738294 0.655715 29 6 0 0.315437 10.527902 0.056545 30 6 0 -0.796428 10.886751 0.807883 31 6 0 -0.896783 10.445707 2.113902 32 1 0 4.015528 11.841490 6.094900 33 1 0 0.838746 12.610017 3.519888 34 1 0 0.919198 7.979479 5.321645 35 1 0 -2.207798 8.972034 4.139008 36 1 0 -2.743510 7.004461 8.934304 37 1 0 -1.027580 6.783616 10.475247 38 1 0 0.628541 5.771702 11.980932 39 1 0 3.192379 4.969792 8.626540 40 1 0 1.512464 5.966203 7.113607 41 1 0 1.953128 8.682007 2.395803 42 1 0 0.435101 10.851222 -0.970230 43 1 0 -1.586109 11.502895 0.395096 44 1 0 -0.929118 11.081866 4.838000 45 1 0 -0.242596 10.104496 6.144836 46 1 0 -0.482438 6.499389 3.616583 47 1 0 -2.255710 6.510044 3.627333 48 1 0 -1.374928 7.425198 2.397053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914152 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649276 4.234056 4.798646 0.000000 5 N 5.479473 3.876192 5.597429 2.845143 0.000000 6 N 5.970008 5.179584 6.199140 3.086734 1.352415 7 N 7.663343 5.329632 5.656410 4.499087 2.188530 8 N 2.551466 5.245295 7.418374 2.767776 4.372246 9 N 9.342497 12.663226 13.171310 9.010969 10.137961 10 C 7.248468 5.844680 6.182437 4.066029 2.084225 11 C 6.630705 4.023486 5.252770 3.812402 1.343877 12 C 4.117031 2.997210 5.824924 2.421363 1.448713 13 C 4.044878 2.870168 4.881776 1.406733 2.498920 14 C 2.846840 2.994358 5.875195 2.438541 3.848910 15 C 3.698417 3.805330 5.595542 2.958520 5.056296 16 C 1.734963 4.217060 7.166453 2.939981 4.275570 17 C 1.718592 6.330199 9.533030 4.989454 5.950078 18 C 2.540229 6.337080 8.792237 4.087013 5.351437 19 C 8.188027 11.552852 12.274381 7.982237 9.146131 20 C 3.985085 7.619673 9.494318 4.760994 6.050217 21 C 4.700178 8.699624 10.843881 6.077241 7.035169 22 C 6.072749 9.922697 11.642630 6.961913 7.937268 23 C 6.758696 10.191713 11.229802 6.765847 7.979731 24 C 6.291631 9.292797 9.933293 5.614457 7.126103 25 C 4.977396 7.977511 8.994109 4.480390 6.112051 26 C 5.272495 2.370360 3.620481 2.359771 3.015005 27 C 6.427273 3.618835 2.345969 2.653306 3.658094 28 C 7.589746 4.070819 1.345819 4.036195 4.670665 29 C 7.834291 3.614143 2.349607 4.947249 5.142537 30 C 6.921640 2.343918 3.605512 4.796239 4.704778 31 C 5.608272 1.357258 4.059555 3.682649 3.676438 32 H 8.034917 6.918933 6.829413 4.790682 3.126245 33 H 6.814245 3.423961 5.054542 4.302640 2.133598 34 H 4.124311 4.773496 5.744496 0.976916 3.230549 35 H 2.846436 2.277195 6.219661 3.354742 4.118795 36 H 2.454007 7.243070 10.611570 6.052364 6.878268 37 H 4.423936 8.705066 11.367113 6.577025 7.286550 38 H 6.769693 10.780643 12.688291 7.981384 8.782714 39 H 7.115328 9.735581 9.776777 5.801528 7.451498 40 H 4.919001 7.365072 7.989480 3.635287 5.619828 41 H 6.570229 4.507461 2.584973 2.259647 3.776470 42 H 8.865945 4.503254 2.590041 5.990109 6.109928 43 H 7.357133 2.554438 4.505876 5.762696 5.431500 44 H 4.185111 2.295239 6.140507 3.358886 2.074062 45 H 3.535557 3.823141 6.767165 2.724138 2.043196 46 H 4.195051 4.643161 5.469565 2.620237 5.177937 47 H 3.434927 4.389691 6.570532 3.938311 5.960681 48 H 4.593054 3.474049 4.882172 3.364395 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439501 6.426933 0.000000 9 N 9.144563 11.228546 7.628646 0.000000 10 C 1.317482 1.358406 5.731768 9.911968 0.000000 11 C 2.200812 1.319075 5.662726 11.307458 2.087384 12 C 2.438695 3.602768 3.364983 10.019736 3.476148 13 C 3.302533 4.417274 2.968442 10.002870 4.296660 14 C 4.614011 5.899768 2.476769 10.046211 5.732266 15 C 5.742559 6.936207 3.180515 10.374189 6.786780 16 C 4.724134 6.439209 1.300447 8.885828 5.993795 17 C 6.059921 8.063272 2.302774 7.749628 7.372274 18 C 5.255834 7.376187 1.381629 6.857402 6.558230 19 C 8.219276 10.361591 6.488545 1.157307 9.072192 20 C 5.629144 7.863268 2.467350 5.383863 6.848482 21 C 6.532260 8.778699 3.729623 4.825812 7.706399 22 C 7.247080 9.492222 4.874522 3.504984 8.312727 23 C 7.167512 9.375379 5.086738 2.591423 8.141107 24 C 6.351917 8.521063 4.254075 3.506078 7.329368 25 C 5.530276 7.726185 2.875814 4.827494 6.642107 26 C 4.028894 4.377164 4.428329 11.341604 4.662750 27 C 4.402972 4.488224 5.190649 11.520686 4.788677 28 C 5.485141 5.063760 6.536612 12.836562 5.635150 29 C 6.175044 5.519190 7.206667 13.918820 6.306772 30 C 5.915159 5.425268 6.682981 13.780666 6.211396 31 C 4.909185 4.872605 5.357299 12.556630 5.437327 32 H 2.098146 2.150840 6.352811 9.612554 1.081002 33 H 3.229708 2.145554 6.158307 12.254499 3.146472 34 H 3.240301 5.024773 1.926592 8.153874 4.379513 35 H 5.091815 6.134269 3.316794 10.937736 6.148447 36 H 6.934079 8.957782 3.345121 7.701199 8.230974 37 H 6.902198 9.100651 4.065600 5.629548 8.100212 38 H 8.074573 10.298478 5.830886 3.486540 9.107467 39 H 6.608580 8.667094 4.894247 3.488626 7.466326 40 H 5.125107 7.217575 2.531497 5.640640 6.215395 41 H 4.196929 4.556763 4.942400 10.723174 4.594485 42 H 7.120815 6.243625 8.279354 14.921380 7.130514 43 H 6.708276 6.092774 7.438251 14.686559 6.977206 44 H 3.264803 3.956937 4.075662 10.947828 4.120872 45 H 2.523652 4.182058 2.755796 9.192170 3.748612 46 H 5.638686 6.963328 3.005640 9.656837 6.667034 47 H 6.640035 7.924738 3.473629 10.551788 7.746004 48 H 6.091839 6.952067 4.187229 11.338742 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388747 1.551769 0.000000 14 C 4.799174 2.544831 1.563289 0.000000 15 C 5.896303 3.918946 2.562303 1.535140 0.000000 16 C 5.461458 2.976645 2.526549 1.506890 2.481698 17 C 7.237802 4.808607 4.825697 3.916773 4.665472 18 C 6.683499 4.390948 4.276055 3.673051 4.351092 19 C 10.353802 8.949675 8.925093 8.920529 9.277418 20 C 7.387541 5.362562 5.286356 4.937422 5.489177 21 C 8.365352 6.396188 6.523592 6.143402 6.775211 22 C 9.237230 7.470438 7.587987 7.340620 7.892482 23 C 9.237468 7.659399 7.622371 7.539135 7.942381 24 C 8.361436 6.822433 6.598025 6.600062 6.885346 25 C 7.393918 5.630955 5.346566 5.240359 5.574646 26 C 3.312228 2.515427 1.525467 2.537262 2.998429 27 C 3.733247 3.583268 2.536151 3.621079 3.663094 28 C 4.392390 4.718426 3.805988 4.763875 4.652949 29 C 4.696462 5.075806 4.348174 5.118550 5.093232 30 C 4.363309 4.385910 3.844229 4.417131 4.635804 31 C 3.673415 3.103701 2.557324 3.122600 3.616084 32 H 3.130963 4.462804 5.222113 6.635887 7.636987 33 H 1.080384 2.861607 3.594189 4.875565 5.920570 34 H 4.389709 2.661083 1.930697 2.485961 3.081541 35 H 4.913541 2.739266 2.163948 1.091797 2.153539 36 H 8.161005 5.769717 5.885192 4.952578 5.662058 37 H 8.606917 6.548167 6.812004 6.305733 7.047748 38 H 10.069830 8.328700 8.547200 8.269702 8.869800 39 H 8.610373 7.278941 6.940005 7.076447 7.228360 40 H 6.852214 5.149001 4.634732 4.618814 4.803907 41 H 4.024873 3.829147 2.732846 3.865115 3.816760 42 H 5.526592 6.122710 5.430972 6.168528 6.056252 43 H 5.006320 5.062278 4.689683 5.088593 5.346714 44 H 2.723276 1.089737 2.184722 2.814959 4.226706 45 H 3.298488 1.089316 2.176825 2.736655 4.182303 46 H 6.074392 4.221434 2.782927 2.168995 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883468 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973185 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196657 4.265993 1.434116 2.792441 24 C 5.542012 4.933571 3.763130 2.452426 2.418817 25 C 4.160552 3.753884 2.487069 3.717790 1.398217 26 C 3.869707 6.254538 5.763081 10.292239 6.769295 27 C 4.877805 7.244395 6.563974 10.535785 7.381045 28 C 6.127381 8.531595 7.912610 11.871846 8.758435 29 C 6.575979 8.989104 8.555116 12.914867 9.551435 30 C 5.869775 8.217954 7.963214 12.726335 9.094280 31 C 4.530912 6.860406 6.611951 11.482055 7.765375 32 H 6.778996 7.973372 7.071291 8.866966 7.150478 33 H 5.740631 7.649339 7.230125 11.270909 8.083607 34 H 2.445982 4.195738 3.181157 7.097616 3.785458 35 H 2.120253 4.266507 4.331819 9.798678 5.703148 36 H 3.489728 1.079267 2.204935 6.597064 2.932591 37 H 4.820584 2.742203 2.723910 4.581781 2.158159 38 H 6.859234 5.066609 4.644428 2.672500 3.401540 39 H 6.184052 5.870713 4.631896 2.673261 3.401412 40 H 3.783512 4.021948 2.686500 4.590663 2.147846 41 H 4.900496 7.147465 6.293474 9.781183 6.924261 42 H 7.639223 10.054423 9.630716 13.933062 10.621332 43 H 6.510205 8.773475 8.659129 13.614194 9.865134 44 H 3.389480 5.162126 5.012136 9.861840 6.124757 45 H 2.567872 3.954223 3.546386 8.108547 4.479415 46 H 2.769444 4.792792 4.198925 8.597030 5.102461 47 H 2.685323 4.465132 4.391715 9.445803 5.586977 48 H 3.436884 5.699004 5.407384 10.257680 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033764 9.073282 9.029014 7.928282 6.721085 27 C 8.705543 9.613102 9.370693 8.156634 7.073603 28 C 10.085660 10.994641 10.729909 9.494994 8.434890 29 C 10.841079 11.849021 11.710619 10.531149 9.390532 30 C 10.317572 11.424326 11.447894 10.363338 9.135168 31 C 8.963792 10.093219 10.176070 9.142636 7.883921 32 H 7.917689 8.355792 8.079542 7.322161 6.826779 33 H 9.088017 10.045279 10.103840 9.211468 8.163352 34 H 5.109449 5.999493 5.842554 4.729583 3.542758 35 H 6.797255 8.065739 8.394295 7.543096 6.170721 36 H 2.929117 4.246176 5.260307 5.270955 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267681 9.060997 8.686964 7.420028 6.437889 42 H 11.917863 12.915104 12.748390 11.548532 10.429316 43 H 11.041035 12.199879 12.307104 11.269299 10.008653 44 H 7.079155 8.231558 8.542512 7.773728 6.544875 45 H 5.410646 6.504523 6.799912 6.087569 4.905446 46 H 6.455621 7.444939 7.325030 6.171664 4.940265 47 H 6.781539 7.939872 8.095281 7.133374 5.819703 48 H 7.837384 8.942262 8.944793 7.837650 6.554609 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632455 5.621151 6.441430 7.202632 7.212419 33 H 3.159421 3.675117 4.079812 4.074777 3.605331 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308955 8.319967 9.601897 10.029277 9.214229 37 H 8.332911 9.145069 10.510834 11.152252 10.504622 38 H 10.048663 10.634177 12.017430 12.841747 12.370581 39 H 8.152617 8.197143 9.483164 10.611984 10.585480 40 H 5.907140 6.143114 7.482456 8.487879 8.324958 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737680 3.984991 4.916939 4.971731 4.037019 45 H 3.460847 4.488793 5.708102 6.128455 5.422335 46 H 3.319678 3.649371 4.728949 5.435015 5.218844 47 H 4.008405 4.724711 5.634926 5.958566 5.406881 48 H 2.672291 3.194738 3.928179 4.238169 3.852593 31 32 33 34 35 31 C 0.000000 32 H 6.475133 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010020 4.969375 0.000000 35 H 2.826930 7.126645 4.785360 3.487392 0.000000 36 H 7.859419 8.783146 8.577338 5.236162 5.210872 37 H 9.129081 8.378691 9.263215 5.637344 6.806615 38 H 11.024120 9.108204 10.880993 7.021742 8.932117 39 H 9.440411 7.369329 9.486334 5.014768 8.081942 40 H 7.132144 6.466999 7.583467 2.759777 5.632371 41 H 3.363347 5.283856 4.234936 3.181683 4.520640 42 H 3.383818 7.982239 4.839158 6.933178 6.051494 43 H 2.132396 7.998796 4.107307 6.554534 4.561649 44 H 2.797580 5.158134 2.682910 3.643486 2.564177 45 H 4.097903 4.599050 3.786461 2.557949 3.027843 46 H 4.243013 7.410249 6.252572 2.657535 3.060027 47 H 4.430192 8.593115 6.840824 3.887156 2.515055 48 H 3.071201 7.888898 5.748344 3.758123 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.708754 2.456378 0.000000 39 H 6.282466 4.951336 4.297472 0.000000 40 H 4.744074 4.291924 4.950758 2.470610 0.000000 41 H 8.223416 8.818499 10.104410 7.357878 5.461451 42 H 11.090579 12.234533 13.912999 11.588434 9.506447 43 H 9.720780 11.144191 13.114223 11.544352 9.240915 44 H 6.057802 7.089655 9.035797 8.288379 6.108168 45 H 4.862708 5.513339 7.320656 6.657559 4.598285 46 H 5.800492 6.886163 8.469129 6.398721 4.061170 47 H 5.352228 6.962548 8.868296 7.552889 5.162268 48 H 6.692211 8.111073 9.929687 8.105296 5.719404 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475599 5.970747 4.510909 0.000000 45 H 4.571643 7.186169 6.067953 1.770419 0.000000 46 H 3.490861 6.388989 6.052367 4.763453 4.409805 47 H 4.893711 6.871963 5.985339 4.911937 4.828098 48 H 3.557461 5.133463 4.547531 4.419071 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724467 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715864812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000000 0.000017 -0.000019 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000428 0.000000076 2 9 0.000000315 0.000000918 0.000000544 3 9 -0.000000198 0.000000535 0.000000059 4 8 -0.000000077 0.000000062 -0.000000105 5 7 0.000000547 -0.000000166 0.000000499 6 7 0.000000593 -0.000000607 0.000000163 7 7 0.000000787 -0.000000463 0.000000494 8 7 -0.000000225 0.000000037 -0.000000112 9 7 -0.000000523 -0.000001780 -0.000000943 10 6 0.000000613 -0.000000378 0.000000498 11 6 0.000000658 0.000000101 0.000000560 12 6 0.000000380 0.000000273 0.000000381 13 6 0.000000041 0.000000158 0.000000179 14 6 -0.000000024 0.000000603 0.000000046 15 6 -0.000000449 0.000000647 -0.000000164 16 6 -0.000000023 0.000000249 0.000000128 17 6 -0.000000070 0.000000072 -0.000000039 18 6 -0.000000135 -0.000000164 -0.000000300 19 6 -0.000000328 -0.000001603 -0.000000704 20 6 -0.000000240 -0.000000496 -0.000000335 21 6 -0.000000183 -0.000000738 -0.000000356 22 6 -0.000000414 -0.000000945 -0.000000483 23 6 -0.000000317 -0.000001196 -0.000000697 24 6 -0.000000428 -0.000000968 -0.000000737 25 6 -0.000000391 -0.000000600 -0.000000496 26 6 0.000000110 0.000000536 0.000000151 27 6 -0.000000039 0.000000401 0.000000075 28 6 0.000000013 0.000000616 0.000000074 29 6 0.000000108 0.000000915 0.000000372 30 6 0.000000205 0.000001020 0.000000500 31 6 0.000000145 0.000000848 0.000000322 32 1 0.000000706 -0.000000883 0.000000340 33 1 0.000000730 0.000000222 0.000000674 34 1 -0.000000163 -0.000000094 -0.000000063 35 1 0.000000034 0.000000771 0.000000210 36 1 -0.000000134 0.000000033 -0.000000077 37 1 -0.000000056 -0.000000618 -0.000000217 38 1 -0.000000188 -0.000001205 -0.000000458 39 1 -0.000000513 -0.000001092 -0.000000761 40 1 -0.000000407 -0.000000517 -0.000000474 41 1 -0.000000162 0.000000190 -0.000000061 42 1 0.000000108 0.000001070 0.000000381 43 1 0.000000318 0.000001258 0.000000623 44 1 0.000000461 0.000000350 0.000000505 45 1 0.000000355 -0.000000011 0.000000307 46 1 -0.000000513 0.000000494 -0.000000288 47 1 -0.000000501 0.000000848 -0.000000192 48 1 -0.000000401 0.000000871 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000059 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 2.68D-11 DEPred=-3.32D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.97741478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473505D-03 Quartic linear search produced a step of -0.75030. Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 -0.00000 -0.00000 0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 -0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 -0.00000 -0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 -0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 -0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 -0.00000 -0.00000 0.00000 0.00000 2.49269 R13 2.45749 -0.00000 -0.00000 0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 0.00000 -0.00000 0.00000 -0.00000 2.05930 R20 2.05851 0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.95419 -0.00000 -0.00000 0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 -0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 -0.00000 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1.86398 -0.00000 -0.00000 0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 -0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 -0.00000 -0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 -0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 -0.00000 0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.150985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926591 6.672197 2 9 0 -1.993577 10.817239 2.821827 3 9 0 2.363546 9.382183 -0.058458 4 8 0 1.085028 8.419790 4.465499 5 7 0 1.126390 11.195086 5.090716 6 7 0 2.138370 10.916536 5.943556 7 7 0 2.709312 12.614136 4.570791 8 7 0 -0.491441 7.381728 6.489786 9 7 0 3.767691 4.254630 11.992268 10 6 0 3.059555 11.790701 5.592824 11 6 0 1.488257 12.206434 4.283107 12 6 0 -0.102291 10.427908 5.114146 13 6 0 -0.055355 9.191507 4.177612 14 6 0 -1.350362 8.337800 4.372577 15 6 0 -1.366105 7.115846 3.443471 16 6 0 -1.476987 7.878973 5.802319 17 6 0 -2.193308 7.229893 8.033601 18 6 0 -0.873914 7.013866 7.765439 19 6 0 2.984738 4.723063 11.280288 20 6 0 0.121514 6.431387 8.682719 21 6 0 -0.114399 6.372632 10.060454 22 6 0 0.817955 5.811167 10.914694 23 6 0 2.013826 5.303020 10.398434 24 6 0 2.264751 5.363706 9.025163 25 6 0 1.323235 5.924342 8.178950 26 6 0 0.067497 9.650290 2.727966 27 6 0 1.176738 9.297963 1.963414 28 6 0 1.279858 9.738288 0.655713 29 6 0 0.315436 10.527904 0.056548 30 6 0 -0.796424 10.886759 0.807890 31 6 0 -0.896778 10.445713 2.113908 32 1 0 4.015557 11.841463 6.094868 33 1 0 0.838744 12.610026 3.519905 34 1 0 0.919196 7.979472 5.321645 35 1 0 -2.207799 8.972051 4.139020 36 1 0 -2.743523 7.004419 8.934290 37 1 0 -1.027619 6.783547 10.475238 38 1 0 0.628507 5.771651 11.980928 39 1 0 3.192418 4.969878 8.626559 40 1 0 1.512499 5.966272 7.113620 41 1 0 1.953120 8.681991 2.395797 42 1 0 0.435100 10.851226 -0.970227 43 1 0 -1.586102 11.502911 0.395106 44 1 0 -0.929103 11.081863 4.838010 45 1 0 -0.242577 10.104487 6.144839 46 1 0 -0.482467 6.499393 3.616564 47 1 0 -2.255739 6.510062 3.627332 48 1 0 -1.374962 7.425217 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714690 5.416636 0.000000 4 O 4.649282 4.234056 4.798646 0.000000 5 N 5.479504 3.876187 5.597425 2.845149 0.000000 6 N 5.970047 5.179579 6.199122 3.086732 1.352415 7 N 7.663374 5.329623 5.656414 4.499102 2.188530 8 N 2.551466 5.245291 7.418374 2.767773 4.372239 9 N 9.342498 12.663216 13.171311 9.010965 10.137939 10 C 7.248505 5.844672 6.182425 4.066037 2.084225 11 C 6.630732 4.023477 5.252781 3.812418 1.343877 12 C 4.117059 2.997210 5.824923 2.421364 1.448713 13 C 4.044889 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994356 5.875196 2.438541 3.848910 15 C 3.698398 3.805321 5.595542 2.958524 5.056298 16 C 1.734963 4.217062 7.166453 2.939981 4.275576 17 C 1.718592 6.330208 9.533032 4.989458 5.950102 18 C 2.540229 6.337081 8.792238 4.087013 5.351444 19 C 8.188028 11.552843 12.274382 7.982233 9.146110 20 C 3.985085 7.619670 9.494319 4.760992 6.050214 21 C 4.700177 8.699630 10.843892 6.077252 7.035191 22 C 6.072748 9.922699 11.642640 6.961922 7.937281 23 C 6.758696 10.191705 11.229803 6.765843 7.979714 24 C 6.291633 9.292780 9.933283 5.614440 7.126060 25 C 4.977397 7.977496 8.994098 4.480370 6.112010 26 C 5.272504 2.370360 3.620481 2.359771 3.015002 27 C 6.427278 3.618835 2.345969 2.653306 3.658091 28 C 7.589750 4.070819 1.345819 4.036195 4.670661 29 C 7.834297 3.614143 2.349607 4.947249 5.142532 30 C 6.921648 2.343918 3.605512 4.796239 4.704772 31 C 5.608282 1.357258 4.059555 3.682649 3.676433 32 H 8.034957 6.918925 6.829394 4.790687 3.126245 33 H 6.814266 3.423951 5.054569 4.302659 2.133599 34 H 4.124317 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277193 6.219665 3.354741 4.118789 36 H 2.454007 7.243081 10.611571 6.052369 6.878298 37 H 4.423934 8.705082 11.367131 6.577046 7.286598 38 H 6.769691 10.780650 12.688307 7.981398 8.782741 39 H 7.115330 9.735558 9.776758 5.801500 7.451433 40 H 4.919004 7.365048 7.989458 3.635248 5.619761 41 H 6.570231 4.507461 2.584973 2.259646 3.776469 42 H 8.865950 4.503254 2.590041 5.990109 6.109922 43 H 7.357143 2.554438 4.505876 5.762696 5.431493 44 H 4.185137 2.295240 6.140509 3.358886 2.074062 45 H 3.535593 3.823143 6.767163 2.724137 2.043196 46 H 4.195035 4.643151 5.469557 2.620240 5.177941 47 H 3.434895 4.389685 6.570534 3.938313 5.960683 48 H 4.593035 3.474037 4.882179 3.364404 5.265407 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439498 6.426932 0.000000 9 N 9.144539 11.228527 7.628647 0.000000 10 C 1.317482 1.358406 5.731767 9.911947 0.000000 11 C 2.200812 1.319075 5.662722 11.307438 2.087384 12 C 2.438696 3.602768 3.364972 10.019715 3.476148 13 C 3.302530 4.417279 2.968437 10.002863 4.296661 14 C 4.614011 5.899770 2.476771 10.046215 5.732268 15 C 5.742561 6.936214 3.180529 10.374216 6.786785 16 C 4.724144 6.439217 1.300447 8.885829 5.993806 17 C 6.059955 8.063299 2.302774 7.749629 7.372308 18 C 5.255848 7.376198 1.381629 6.857402 6.558245 19 C 8.219256 10.361575 6.488546 1.157307 9.072175 20 C 5.629146 7.863271 2.467350 5.383864 6.848487 21 C 6.532295 8.778730 3.729625 4.825812 7.706437 22 C 7.247103 9.492245 4.874524 3.504984 8.312755 23 C 7.167496 9.375368 5.086739 2.591423 8.141095 24 C 6.351866 8.521021 4.254074 3.506078 7.329320 25 C 5.530228 7.726147 2.875812 4.827494 6.642064 26 C 4.028884 4.377165 4.428326 11.341599 4.662744 27 C 4.402958 4.488229 5.190648 11.520684 4.788669 28 C 5.485125 5.063761 6.536612 12.836561 5.635138 29 C 6.175029 5.519185 7.206666 13.918816 6.306758 30 C 5.915147 5.425259 6.682979 13.780660 6.211383 31 C 4.909175 4.872599 5.357296 12.556623 5.437318 32 H 2.098146 2.150840 6.352813 9.612533 1.081002 33 H 3.229708 2.145554 6.158302 12.254480 3.146472 34 H 3.240293 5.024779 1.926590 8.153869 4.379514 35 H 5.091812 6.134263 3.316792 10.937734 6.148442 36 H 6.934121 8.957815 3.345121 7.701200 8.231015 37 H 6.902263 9.100709 4.065604 5.629547 8.100281 38 H 8.074614 10.298518 5.830889 3.486540 9.107515 39 H 6.608499 8.667024 4.894245 3.488626 7.466245 40 H 5.125025 7.217509 2.531494 5.640639 6.215318 41 H 4.196915 4.556773 4.942400 10.723173 4.594481 42 H 7.120799 6.243618 8.279353 14.921377 7.130498 43 H 6.708264 6.092761 7.438249 14.686552 6.977192 44 H 3.264805 3.956934 4.075649 10.947803 4.120872 45 H 2.523657 4.182058 2.755783 9.192144 3.748615 46 H 5.638689 6.963338 3.005661 9.656874 6.667042 47 H 6.640037 7.924743 3.473643 10.551817 7.746009 48 H 6.091840 6.952073 4.187242 11.338771 6.995381 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544830 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506891 2.481698 17 C 7.237823 4.808624 4.825704 3.916773 4.665465 18 C 6.683506 4.390950 4.276056 3.673053 4.351099 19 C 10.353784 8.949655 8.925086 8.920532 9.277443 20 C 7.387540 5.362554 5.286353 4.937424 5.489191 21 C 8.365375 6.396200 6.523601 6.143406 6.775219 22 C 9.237244 7.470442 7.587993 7.340624 7.892495 23 C 9.237455 7.659381 7.622365 7.539138 7.942404 24 C 8.361398 6.822396 6.598007 6.600064 6.885376 25 C 7.393882 5.630919 5.346548 5.240360 5.574674 26 C 3.312234 2.515427 1.525467 2.537262 2.998427 27 C 3.733258 3.583267 2.536151 3.621080 3.663094 28 C 4.392398 4.718426 3.805988 4.763875 4.652948 29 C 4.696464 5.075805 4.348174 5.118550 5.093228 30 C 4.363306 4.385910 3.844229 4.417130 4.635797 31 C 3.673412 3.103701 2.557324 3.122599 3.616078 32 H 3.130963 4.462805 5.222112 6.635890 7.636992 33 H 1.080384 2.861606 3.594199 4.875567 5.920575 34 H 4.389715 2.661077 1.930696 2.485965 3.081556 35 H 4.913534 2.739261 2.163947 1.091797 2.153540 36 H 8.161031 5.769739 5.885200 4.952578 5.662048 37 H 8.606964 6.548199 6.812023 6.305739 7.047748 38 H 10.069858 8.328715 8.547211 8.269707 8.869809 39 H 8.610312 7.278890 6.939978 7.076447 7.228396 40 H 6.852154 5.148946 4.634700 4.618813 4.803944 41 H 4.024889 3.829147 2.732845 3.865116 3.816764 42 H 5.526594 6.122710 5.430972 6.168528 6.056247 43 H 5.006313 5.062278 4.689683 5.088592 5.346705 44 H 2.723271 1.089737 2.184721 2.814955 4.226701 45 H 3.298486 1.089316 2.176825 2.736656 4.182306 46 H 6.074400 4.221435 2.782926 2.168994 1.091234 47 H 6.848079 4.711419 3.512071 2.171571 1.091891 48 H 5.883474 4.244816 2.833998 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402407 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254544 5.763082 10.292234 6.769294 27 C 4.877805 7.244398 6.563975 10.535783 7.381045 28 C 6.127382 8.531598 7.912611 11.871845 8.758435 29 C 6.575980 8.989107 8.555117 12.914864 9.551434 30 C 5.869776 8.217960 7.963215 12.726330 9.094278 31 C 4.530914 6.860412 6.611952 11.482048 7.765373 32 H 6.779008 7.973409 7.071310 8.866949 7.150487 33 H 5.740634 7.649354 7.230128 11.270892 8.083603 34 H 2.445984 4.195742 3.181158 7.097612 3.785457 35 H 2.120252 4.266507 4.331818 9.798675 5.703146 36 H 3.489728 1.079266 2.204935 6.597065 2.932592 37 H 4.820587 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673262 3.401413 40 H 3.783511 4.021953 2.686501 4.590662 2.147846 41 H 4.900497 7.147467 6.293474 9.781183 6.924261 42 H 7.639224 10.054427 9.630717 13.933060 10.621331 43 H 6.510206 8.773481 8.659130 13.614187 9.865132 44 H 3.389480 5.162140 5.012134 9.861817 6.124746 45 H 2.567879 3.954246 3.546388 8.108522 4.479405 46 H 2.769447 4.792789 4.198938 8.597065 5.102484 47 H 2.685320 4.465116 4.391719 9.445830 5.586991 48 H 3.436884 5.698997 5.407391 10.257707 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073288 9.029010 7.928267 6.721070 27 C 8.705553 9.613110 9.370691 8.156621 7.073589 28 C 10.085670 10.994650 10.729908 9.494982 8.434877 29 C 10.841088 11.849028 11.710617 10.531137 9.390519 30 C 10.317580 11.424331 11.447890 10.363325 9.135155 31 C 8.963800 10.093224 10.176064 9.142621 7.883907 32 H 7.917734 8.355826 8.079532 7.322109 6.826735 33 H 9.088033 10.045288 10.103826 9.211434 8.163320 34 H 5.109458 5.999499 5.842550 4.729567 3.542739 35 H 6.797255 8.065738 8.394293 7.543093 6.170717 36 H 2.929112 4.246172 5.260308 5.270959 4.275000 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267692 9.061006 8.686963 7.420016 6.437875 42 H 11.917872 12.915112 12.748388 11.548520 10.429305 43 H 11.041042 12.199883 12.307099 11.269285 10.008640 44 H 7.079161 8.231557 8.542492 7.773692 6.544840 45 H 5.410658 6.504525 6.799890 6.087526 4.905404 46 H 6.455638 7.444962 7.325063 6.171705 4.940304 47 H 6.781540 7.939880 8.095305 7.133411 5.819738 48 H 7.837393 8.942277 8.944818 7.837681 6.554637 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621138 6.441413 7.202614 7.212403 33 H 3.159434 3.675141 4.079836 4.074792 3.605336 34 H 3.200655 3.616969 4.999443 5.880500 5.636458 35 H 2.761893 4.036654 4.988417 5.045194 4.093229 36 H 7.308962 8.319971 9.601900 10.029282 9.214236 37 H 8.332930 9.145088 10.510853 11.152270 10.504639 38 H 10.048675 10.634191 12.017444 12.841760 12.370592 39 H 8.152593 8.197121 9.483143 10.611963 10.585458 40 H 5.907113 6.143088 7.482432 8.487857 8.324936 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984992 4.916941 4.971733 4.037021 45 H 3.460847 4.488792 5.708101 6.128454 5.422336 46 H 3.319671 3.649365 4.728940 5.435003 5.218831 47 H 4.008405 4.724713 5.634928 5.958565 5.406878 48 H 2.672291 3.194744 3.928182 4.238166 3.852584 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826931 7.126642 4.785351 3.487393 0.000000 36 H 7.859427 8.783193 8.577356 5.236167 5.210872 37 H 9.129098 8.378769 9.263251 5.637362 6.806617 38 H 11.024130 9.108261 10.881014 7.021754 8.932116 39 H 9.440388 7.369239 9.486282 5.014743 8.081938 40 H 7.132120 6.466918 7.583416 2.759739 5.632368 41 H 3.363346 5.283846 4.234963 3.181685 4.520643 42 H 3.383818 7.982218 4.839172 6.933179 6.051497 43 H 2.132396 7.998780 4.107304 6.554534 4.561650 44 H 2.797582 5.158134 2.682902 3.643479 2.564168 45 H 4.097905 4.599053 3.786457 2.557940 3.027840 46 H 4.243002 7.410257 6.252581 2.657554 3.060027 47 H 4.430189 8.593120 6.840827 3.887168 2.515057 48 H 3.071192 7.888902 5.748351 3.758140 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744082 4.291925 4.950758 2.470610 0.000000 41 H 8.223418 8.818519 10.104426 7.357855 5.461423 42 H 11.090583 12.234551 13.913012 11.588414 9.506427 43 H 9.720787 11.144207 13.114232 11.544331 9.240894 44 H 6.057820 7.089681 9.035805 8.288329 6.108117 45 H 4.862735 5.513374 7.320669 6.657502 4.598223 46 H 5.800486 6.886171 8.469147 6.398769 4.061220 47 H 5.352208 6.962535 8.868297 7.552937 5.162318 48 H 6.692201 8.111075 9.929698 8.105334 5.719440 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475600 5.970750 4.510911 0.000000 45 H 4.571641 7.186169 6.067954 1.770419 0.000000 46 H 3.490858 6.388977 6.052354 4.763448 4.409810 47 H 4.893715 6.871962 5.985334 4.911931 4.828101 48 H 3.557473 5.133459 4.547520 4.419065 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300801 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714113701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 -0.000014 0.000014 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 384. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000571 0.000000145 2 9 0.000000342 0.000000919 0.000000512 3 9 -0.000000154 0.000000514 0.000000027 4 8 -0.000000014 0.000000082 -0.000000087 5 7 0.000000547 0.000000055 0.000000330 6 7 0.000000593 -0.000000515 0.000000433 7 7 0.000000633 -0.000000320 0.000000534 8 7 -0.000000201 -0.000000061 -0.000000061 9 7 -0.000000472 -0.000001808 -0.000000897 10 6 0.000000654 -0.000000641 0.000000383 11 6 0.000000763 -0.000000022 0.000000500 12 6 0.000000315 0.000000068 0.000000357 13 6 0.000000048 0.000000356 0.000000180 14 6 -0.000000107 0.000000529 0.000000093 15 6 -0.000000320 0.000000726 -0.000000108 16 6 0.000000019 0.000000269 0.000000122 17 6 -0.000000177 -0.000000021 -0.000000115 18 6 -0.000000091 -0.000000033 -0.000000400 19 6 -0.000000522 -0.000001485 -0.000000895 20 6 -0.000000271 -0.000000527 -0.000000290 21 6 -0.000000151 -0.000000634 -0.000000336 22 6 -0.000000190 -0.000001092 -0.000000516 23 6 -0.000000352 -0.000001184 -0.000000618 24 6 -0.000000423 -0.000000963 -0.000000593 25 6 -0.000000352 -0.000000749 -0.000000523 26 6 -0.000000003 0.000000512 0.000000222 27 6 0.000000046 0.000000400 0.000000008 28 6 -0.000000057 0.000000644 0.000000154 29 6 0.000000076 0.000000920 0.000000356 30 6 0.000000268 0.000001013 0.000000447 31 6 0.000000109 0.000000897 0.000000369 32 1 0.000000719 -0.000000867 0.000000335 33 1 0.000000739 0.000000218 0.000000703 34 1 -0.000000194 -0.000000152 -0.000000126 35 1 -0.000000048 0.000000690 0.000000173 36 1 -0.000000117 0.000000019 -0.000000077 37 1 -0.000000072 -0.000000598 -0.000000218 38 1 -0.000000197 -0.000001188 -0.000000486 39 1 -0.000000537 -0.000001087 -0.000000763 40 1 -0.000000415 -0.000000482 -0.000000487 41 1 -0.000000151 0.000000177 -0.000000065 42 1 0.000000096 0.000001064 0.000000403 43 1 0.000000322 0.000001247 0.000000629 44 1 0.000000486 0.000000395 0.000000517 45 1 0.000000361 -0.000000034 0.000000311 46 1 -0.000000515 0.000000466 -0.000000284 47 1 -0.000000521 0.000000843 -0.000000198 48 1 -0.000000393 0.000000869 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000531 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 0.000000051 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.87D-11 DEPred=-2.15D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.17921597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 -0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 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-0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.356637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977368 7.926591 6.672196 2 9 0 -1.993574 10.817248 2.821834 3 9 0 2.363532 9.382175 -0.058468 4 8 0 1.085030 8.419790 4.465496 5 7 0 1.126397 11.195084 5.090714 6 7 0 2.138380 10.916530 5.943548 7 7 0 2.709318 12.614133 4.570784 8 7 0 -0.491441 7.381729 6.489787 9 7 0 3.767688 4.254638 11.992277 10 6 0 3.059565 11.790695 5.592813 11 6 0 1.488261 12.206433 4.283105 12 6 0 -0.102285 10.427908 5.114148 13 6 0 -0.055353 9.191508 4.177612 14 6 0 -1.350360 8.337801 4.372578 15 6 0 -1.366101 7.115846 3.443473 16 6 0 -1.476985 7.878975 5.802320 17 6 0 -2.193310 7.229889 8.033599 18 6 0 -0.873915 7.013864 7.765439 19 6 0 2.984735 4.723068 11.280295 20 6 0 0.121512 6.431385 8.682720 21 6 0 -0.114411 6.372612 10.060452 22 6 0 0.817942 5.811150 10.914694 23 6 0 2.013823 5.303023 10.398439 24 6 0 2.264759 5.363726 9.025171 25 6 0 1.323243 5.924360 8.178956 26 6 0 0.067496 9.650292 2.727966 27 6 0 1.176733 9.297961 1.963409 28 6 0 1.279849 9.738285 0.655707 29 6 0 0.315428 10.527905 0.056546 30 6 0 -0.796427 10.886765 0.807893 31 6 0 -0.896779 10.445719 2.113911 32 1 0 4.015570 11.841454 6.094852 33 1 0 0.838745 12.610028 3.519908 34 1 0 0.919197 7.979470 5.321641 35 1 0 -2.207797 8.972051 4.139019 36 1 0 -2.743527 7.004413 8.934286 37 1 0 -1.027641 6.783512 10.475234 38 1 0 0.628485 5.771620 11.980926 39 1 0 3.192434 4.969915 8.626571 40 1 0 1.512515 5.966303 7.113628 41 1 0 1.953114 8.681985 2.395789 42 1 0 0.435089 10.851227 -0.970228 43 1 0 -1.586105 11.502919 0.395113 44 1 0 -0.929097 11.081864 4.838016 45 1 0 -0.242568 10.104485 6.144841 46 1 0 -0.482465 6.499392 3.616571 47 1 0 -2.255737 6.510064 3.627332 48 1 0 -1.374953 7.425216 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914167 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649284 4.234056 4.798647 0.000000 5 N 5.479509 3.876183 5.597430 2.845148 0.000000 6 N 5.970054 5.179575 6.199124 3.086729 1.352415 7 N 7.663379 5.329616 5.656420 4.499101 2.188530 8 N 2.551466 5.245291 7.418376 2.767776 4.372240 9 N 9.342498 12.663214 13.171323 9.010969 10.137937 10 C 7.248512 5.844667 6.182427 4.066034 2.084225 11 C 6.630735 4.023471 5.252789 3.812418 1.343877 12 C 4.117062 2.997209 5.824926 2.421364 1.448713 13 C 4.044890 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875192 2.438540 3.848910 15 C 3.698396 3.805329 5.595535 2.958520 5.056296 16 C 1.734963 4.217062 7.166451 2.939983 4.275577 17 C 1.718592 6.330207 9.533031 4.989461 5.950108 18 C 2.540229 6.337080 8.792240 4.087017 5.351448 19 C 8.188028 11.552841 12.274393 7.982237 9.146110 20 C 3.985085 7.619669 9.494324 4.760997 6.050217 21 C 4.700175 8.699634 10.843903 6.077263 7.035207 22 C 6.072747 9.922702 11.642653 6.961932 7.937294 23 C 6.758696 10.191704 11.229812 6.765848 7.979715 24 C 6.291634 9.292776 9.933287 5.614438 7.126047 25 C 4.977399 7.977492 8.994100 4.480368 6.111997 26 C 5.272503 2.370360 3.620481 2.359772 3.015002 27 C 6.427276 3.618835 2.345969 2.653306 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670664 29 C 7.834294 3.614143 2.349607 4.947249 5.142533 30 C 6.921646 2.343918 3.605512 4.796239 4.704771 31 C 5.608281 1.357258 4.059555 3.682649 3.676431 32 H 8.034965 6.918920 6.829395 4.790684 3.126245 33 H 6.814266 3.423945 5.054580 4.302661 2.133599 34 H 4.124319 4.773495 5.744498 0.976916 3.230546 35 H 2.846438 2.277196 6.219659 3.354741 4.118792 36 H 2.454006 7.243080 10.611571 6.052373 6.878305 37 H 4.423931 8.705089 11.367145 6.577061 7.286625 38 H 6.769689 10.780655 12.688322 7.981411 8.782762 39 H 7.115333 9.735550 9.776759 5.801493 7.451410 40 H 4.919008 7.365040 7.989454 3.635236 5.619735 41 H 6.570230 4.507461 2.584973 2.259647 3.776473 42 H 8.865946 4.503254 2.590041 5.990109 6.109924 43 H 7.357140 2.554438 4.505876 5.762696 5.431491 44 H 4.185138 2.295238 6.140513 3.358886 2.074062 45 H 3.535599 3.823143 6.767166 2.724135 2.043197 46 H 4.195030 4.643160 5.469556 2.620237 5.177940 47 H 3.434894 4.389691 6.570524 3.938311 5.960682 48 H 4.593035 3.474048 4.882165 3.364396 5.265404 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144538 11.228528 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911948 0.000000 11 C 2.200812 1.319075 5.662724 11.307438 2.087384 12 C 2.438696 3.602768 3.364971 10.019711 3.476148 13 C 3.302528 4.417278 2.968438 10.002865 4.296659 14 C 4.614011 5.899769 2.476771 10.046216 5.732267 15 C 5.742557 6.936211 3.180527 10.374215 6.786781 16 C 4.724146 6.439218 1.300447 8.885830 5.993808 17 C 6.059965 8.063307 2.302774 7.749629 7.372318 18 C 5.255855 7.376204 1.381629 6.857402 6.558253 19 C 8.219256 10.361578 6.488547 1.157307 9.072177 20 C 5.629152 7.863277 2.467351 5.383864 6.848494 21 C 6.532317 8.778751 3.729627 4.825811 7.706461 22 C 7.247121 9.492264 4.874526 3.504984 8.312776 23 C 7.167498 9.375372 5.086740 2.591423 8.141099 24 C 6.351851 8.521009 4.254074 3.506079 7.329306 25 C 5.530213 7.726135 2.875811 4.827494 6.642050 26 C 4.028882 4.377163 4.428328 11.341603 4.662741 27 C 4.402958 4.488231 5.190650 11.520692 4.788669 28 C 5.485125 5.063764 6.536613 12.836570 5.635138 29 C 6.175028 5.519184 7.206667 13.918823 6.306756 30 C 5.915144 5.425255 6.682980 13.780664 6.211379 31 C 4.909172 4.872594 5.357296 12.556625 5.437313 32 H 2.098146 2.150840 6.352816 9.612535 1.081002 33 H 3.229708 2.145554 6.158302 12.254480 3.146472 34 H 3.240292 5.024780 1.926593 8.153873 4.379513 35 H 5.091815 6.134264 3.316793 10.937735 6.148445 36 H 6.934133 8.957824 3.345121 7.701200 8.231027 37 H 6.902297 9.100743 4.065607 5.629547 8.100319 38 H 8.074641 10.298546 5.830891 3.486540 9.107547 39 H 6.608470 8.666999 4.894243 3.488627 7.466215 40 H 5.124992 7.217481 2.531491 5.640640 6.215286 41 H 4.196916 4.556778 4.942402 10.723183 4.594483 42 H 7.120798 6.243618 8.279354 14.921385 7.130497 43 H 6.708261 6.092756 7.438250 14.686555 6.977188 44 H 3.264806 3.956934 4.075646 10.947797 4.120872 45 H 2.523658 4.182058 2.755781 9.192136 3.748615 46 H 5.638684 6.963336 3.005657 9.656872 6.667038 47 H 6.640035 7.924741 3.473643 10.551820 7.746006 48 H 6.091833 6.952067 4.187240 11.338769 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799176 2.544831 1.563289 0.000000 15 C 5.896307 3.918946 2.562302 1.535141 0.000000 16 C 5.461465 2.976649 2.526551 1.506891 2.481697 17 C 7.237828 4.808627 4.825706 3.916773 4.665461 18 C 6.683509 4.390951 4.276058 3.673052 4.351096 19 C 10.353785 8.949651 8.925088 8.920533 9.277443 20 C 7.387543 5.362554 5.286355 4.937424 5.489188 21 C 8.365391 6.396209 6.523608 6.143407 6.775215 22 C 9.237259 7.470449 7.588000 7.340626 7.892491 23 C 9.237456 7.659379 7.622367 7.539138 7.942403 24 C 8.361386 6.822385 6.598004 6.600063 6.885377 25 C 7.393871 5.630907 5.346544 5.240359 5.574675 26 C 3.312233 2.515428 1.525467 2.537261 2.998427 27 C 3.733263 3.583270 2.536151 3.621077 3.663089 28 C 4.392403 4.718428 3.805988 4.763873 4.652943 29 C 4.696466 5.075807 4.348174 5.118548 5.093227 30 C 4.363304 4.385911 3.844229 4.417130 4.635800 31 C 3.673409 3.103701 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222110 6.635889 7.636987 33 H 1.080384 2.861606 3.594199 4.875566 5.920576 34 H 4.389716 2.661076 1.930695 2.485963 3.081550 35 H 4.913536 2.739265 2.163947 1.091797 2.153539 36 H 8.161037 5.769743 5.885203 4.952577 5.662044 37 H 8.606991 6.548217 6.812036 6.305742 7.047742 38 H 10.069881 8.328727 8.547221 8.269709 8.869804 39 H 8.610290 7.278871 6.939971 7.076446 7.228400 40 H 6.852129 5.148924 4.634689 4.618811 4.803948 41 H 4.024895 3.829149 2.732846 3.865113 3.816756 42 H 5.526596 6.122712 5.430973 6.168526 6.056246 43 H 5.006310 5.062278 4.689683 5.088593 5.346711 44 H 2.723271 1.089737 2.184722 2.814956 4.226703 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074401 4.221434 2.782926 2.168994 1.091234 47 H 6.848078 4.711420 3.512071 2.171571 1.091891 48 H 5.883471 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027355 2.501027 3.716681 1.399021 22 C 5.973187 4.402405 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933575 3.763131 2.452426 2.418817 25 C 4.160552 3.753888 2.487070 3.717790 1.398217 26 C 3.869708 6.254545 5.763084 10.292238 6.769296 27 C 4.877805 7.244398 6.563978 10.535791 7.381049 28 C 6.127381 8.531598 7.912613 11.871853 8.758439 29 C 6.575979 8.989107 8.555118 12.914870 9.551437 30 C 5.869776 8.217959 7.963216 12.726333 9.094280 31 C 4.530913 6.860412 6.611952 11.482050 7.765374 32 H 6.779010 7.973422 7.071319 8.866953 7.150496 33 H 5.740634 7.649356 7.230130 11.270893 8.083606 34 H 2.445985 4.195746 3.181162 7.097616 3.785462 35 H 2.120253 4.266507 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742193 2.723910 4.581780 2.158159 38 H 6.859236 5.066603 4.644428 2.672500 3.401540 39 H 6.184051 5.870718 4.631897 2.673262 3.401413 40 H 3.783511 4.021957 2.686502 4.590662 2.147846 41 H 4.900496 7.147469 6.293478 9.781192 6.924267 42 H 7.639223 10.054425 9.630718 13.933067 10.621334 43 H 6.510205 8.773480 8.659130 13.614189 9.865133 44 H 3.389478 5.162140 5.012132 9.861812 6.124744 45 H 2.567879 3.954251 3.546389 8.108515 4.479403 46 H 2.769444 4.792782 4.198931 8.597062 5.102478 47 H 2.685321 4.465113 4.391717 9.445832 5.586990 48 H 3.436883 5.698994 5.407387 10.257705 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033780 9.073296 9.029014 7.928266 6.721068 27 C 8.705563 9.613121 9.370698 8.156622 7.073589 28 C 10.085680 10.994660 10.729915 9.494984 8.434878 29 C 10.841095 11.849037 11.710622 10.531138 9.390519 30 C 10.317586 11.424338 11.447893 10.363324 9.135153 31 C 8.963805 10.093229 10.176066 9.142619 7.883904 32 H 7.917762 8.355853 8.079538 7.322094 6.826720 33 H 9.088046 10.045300 10.103827 9.211424 8.163309 34 H 5.109468 5.999509 5.842555 4.729565 3.542736 35 H 6.797258 8.065740 8.394294 7.543093 6.170717 36 H 2.929107 4.246169 5.260309 5.270962 4.275003 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267704 9.061019 8.686972 7.420018 6.437876 42 H 11.917879 12.915120 12.748394 11.548522 10.429305 43 H 11.041047 12.199888 12.307101 11.269283 10.008638 44 H 7.079167 8.231561 8.542487 7.773679 6.544827 45 H 5.410666 6.504530 6.799885 6.087511 4.905388 46 H 6.455629 7.444954 7.325059 6.171704 4.940303 47 H 6.781534 7.939876 8.095306 7.133417 5.819744 48 H 7.837389 8.942273 8.944815 7.837680 6.554636 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632442 5.621136 6.441411 7.202610 7.212398 33 H 3.159436 3.675148 4.079844 4.074797 3.605336 34 H 3.200655 3.616969 4.999444 5.880500 5.636458 35 H 2.761891 4.036649 4.988412 5.045189 4.093226 36 H 7.308962 8.319971 9.601900 10.029280 9.214235 37 H 8.332941 9.145101 10.510866 11.152281 10.504648 38 H 10.048686 10.634205 12.017458 12.841771 12.370601 39 H 8.152589 8.197119 9.483142 10.611962 10.585454 40 H 5.907105 6.143082 7.482427 8.487852 8.324930 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984996 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728941 5.435009 5.218839 47 H 4.008403 4.724707 5.634920 5.958560 5.406878 48 H 2.672289 3.194733 3.928173 4.238163 3.852588 31 32 33 34 35 31 C 0.000000 32 H 6.475117 0.000000 33 H 3.110161 4.160921 0.000000 34 H 4.435052 5.010019 4.969384 0.000000 35 H 2.826929 7.126644 4.785352 3.487392 0.000000 36 H 7.859426 8.783208 8.577359 5.236171 5.210872 37 H 9.129108 8.378812 9.263274 5.637376 6.806621 38 H 11.024138 9.108299 10.881033 7.021766 8.932119 39 H 9.440382 7.369206 9.486263 5.014737 8.081937 40 H 7.132113 6.466884 7.583394 2.759726 5.632365 41 H 3.363346 5.283847 4.234971 3.181686 4.520638 42 H 3.383818 7.982215 4.839178 6.933179 6.051492 43 H 2.132396 7.998774 4.107302 6.554534 4.561648 44 H 2.797583 5.158134 2.682901 3.643478 2.564172 45 H 4.097905 4.599054 3.786457 2.557937 3.027846 46 H 4.243010 7.410251 6.252584 2.657547 3.060027 47 H 4.430190 8.593117 6.840827 3.887164 2.515055 48 H 3.071198 7.888893 5.748351 3.758132 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.708743 2.456377 0.000000 39 H 6.282476 4.951335 4.297472 0.000000 40 H 4.744087 4.291925 4.950758 2.470609 0.000000 41 H 8.223419 8.818533 10.104441 7.357854 5.461416 42 H 11.090581 12.234561 13.913023 11.588414 9.506422 43 H 9.720785 11.144215 13.114239 11.544326 9.240888 44 H 6.057821 7.089695 9.035814 8.288310 6.108097 45 H 4.862741 5.513393 7.320680 6.657479 4.598197 46 H 5.800478 6.886161 8.469139 6.398772 4.061224 47 H 5.352204 6.962526 8.868291 7.552947 5.162331 48 H 6.692198 8.111070 9.929694 8.105334 5.719441 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475604 5.970753 4.510912 0.000000 45 H 4.571642 7.186171 6.067955 1.770419 0.000000 46 H 3.490854 6.388982 6.052363 4.763450 4.409807 47 H 4.893706 6.871957 5.985336 4.911933 4.828102 48 H 3.557457 5.133456 4.547527 4.419069 4.744124 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712984281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000017 -0.000003 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2653 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2411 2233. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000463 0.000000088 2 9 0.000000289 0.000000938 0.000000537 3 9 -0.000000110 0.000000531 0.000000023 4 8 -0.000000076 0.000000008 -0.000000015 5 7 0.000000483 -0.000000138 0.000000454 6 7 0.000000405 -0.000000350 0.000000280 7 7 0.000000869 -0.000000293 0.000000607 8 7 -0.000000133 0.000000036 -0.000000209 9 7 -0.000000474 -0.000001826 -0.000000925 10 6 0.000000730 -0.000000575 0.000000341 11 6 0.000000653 -0.000000146 0.000000578 12 6 0.000000433 0.000000180 0.000000301 13 6 -0.000000012 0.000000319 0.000000073 14 6 -0.000000118 0.000000569 0.000000049 15 6 -0.000000401 0.000000663 -0.000000146 16 6 -0.000000170 0.000000291 -0.000000128 17 6 -0.000000080 0.000000072 -0.000000074 18 6 -0.000000240 -0.000000186 -0.000000001 19 6 -0.000000423 -0.000001531 -0.000000777 20 6 -0.000000223 -0.000000507 -0.000000394 21 6 -0.000000166 -0.000000658 -0.000000343 22 6 -0.000000231 -0.000000992 -0.000000450 23 6 -0.000000372 -0.000001181 -0.000000645 24 6 -0.000000432 -0.000001050 -0.000000671 25 6 -0.000000435 -0.000000663 -0.000000494 26 6 0.000000073 0.000000507 0.000000209 27 6 -0.000000104 0.000000450 0.000000145 28 6 -0.000000053 0.000000635 0.000000150 29 6 0.000000098 0.000000922 0.000000353 30 6 0.000000177 0.000001012 0.000000491 31 6 0.000000287 0.000000756 0.000000383 32 1 0.000000710 -0.000000845 0.000000371 33 1 0.000000703 0.000000242 0.000000659 34 1 -0.000000062 -0.000000108 -0.000000163 35 1 0.000000024 0.000000706 0.000000249 36 1 -0.000000096 0.000000043 -0.000000085 37 1 -0.000000046 -0.000000535 -0.000000217 38 1 -0.000000162 -0.000001135 -0.000000489 39 1 -0.000000554 -0.000001156 -0.000000775 40 1 -0.000000435 -0.000000547 -0.000000521 41 1 -0.000000131 0.000000197 -0.000000066 42 1 0.000000103 0.000001080 0.000000385 43 1 0.000000309 0.000001248 0.000000612 44 1 0.000000489 0.000000366 0.000000529 45 1 0.000000359 -0.000000004 0.000000291 46 1 -0.000000521 0.000000482 -0.000000302 47 1 -0.000000517 0.000000837 -0.000000190 48 1 -0.000000404 0.000000872 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000060 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.36D-12 DEPred=-6.36D-12 R=-2.15D-01 Trust test=-2.15D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.19560210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 -0.00000 -0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 0.00000 0.00000 1.84610 R7 2.55569 -0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R17 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R18 2.93242 0.00000 0.00000 0.00000 0.00000 2.93242 R19 2.05930 -0.00000 0.00000 0.00000 0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 0.00000 0.00000 0.00000 0.00000 2.95419 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90100 0.00000 0.00000 -0.00000 -0.00000 2.90099 R24 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R26 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R27 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03952 -0.00000 0.00000 0.00000 0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 -0.00000 -0.00000 2.71009 R33 2.64377 0.00000 0.00000 -0.00000 -0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 -0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 0.00000 0.00000 1.89822 A17 1.85642 -0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 -0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A22 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A23 1.86939 -0.00000 0.00000 -0.00000 -0.00000 1.86939 A24 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A25 1.91382 -0.00000 0.00000 -0.00000 -0.00000 1.91382 A26 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A27 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A31 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A35 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A36 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89530 0.00000 0.00000 0.00000 0.00000 1.89530 A38 1.88825 0.00000 0.00000 0.00000 0.00000 1.88825 A39 1.98322 -0.00000 0.00000 0.00000 0.00000 1.98322 A40 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24504 -0.00000 0.00000 -0.00000 -0.00000 2.24504 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.11261 0.00000 0.00000 0.00000 0.00000 2.11261 A49 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A50 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A51 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A52 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A53 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A54 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A55 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A56 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A59 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A60 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A64 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A65 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A66 2.10576 -0.00000 0.00000 -0.00000 -0.00000 2.10576 A67 2.13532 -0.00000 0.00000 0.00000 0.00000 2.13532 A68 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 A69 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A70 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A73 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 A74 2.14025 -0.00000 0.00000 0.00000 0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A77 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A78 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D2 3.11354 0.00000 0.00000 0.00001 0.00001 3.11355 D3 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 -0.00000 0.00000 0.00000 0.00000 -3.11422 D5 1.26336 -0.00000 0.00000 0.00001 0.00001 1.26337 D6 -0.84483 0.00000 0.00000 0.00001 0.00001 -0.84482 D7 -2.94322 -0.00000 0.00000 0.00001 0.00001 -2.94321 D8 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D9 3.11736 0.00000 0.00000 -0.00000 -0.00000 3.11736 D10 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13486 D12 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D13 0.03497 -0.00000 0.00000 0.00000 0.00000 0.03498 D14 -1.56403 -0.00000 0.00000 -0.00001 -0.00001 -1.56403 D15 2.57671 -0.00000 0.00000 -0.00001 -0.00001 2.57670 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54649 -0.00000 0.00000 -0.00001 -0.00001 1.54648 D18 -0.59596 -0.00000 0.00000 -0.00001 -0.00001 -0.59597 D19 -2.63599 0.00000 0.00000 -0.00001 -0.00001 -2.63601 D20 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D25 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D26 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D27 -3.12025 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01287 -0.00000 0.00000 0.00000 0.00000 0.01287 D29 -3.14102 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0.00000 0.00000 0.00000 0.00738 D84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D88 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D89 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13188 0.00000 0.00000 0.00000 0.00000 -3.13188 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D95 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D99 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.12635 0.00000 0.00000 0.00000 0.00000 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-3.14135 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.786929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977361 7.926605 6.672200 2 9 0 -1.993584 10.817232 2.821822 3 9 0 2.363551 9.382196 -0.058455 4 8 0 1.085031 8.419801 4.465501 5 7 0 1.126379 11.195091 5.090721 6 7 0 2.138352 10.916548 5.943570 7 7 0 2.709305 12.614136 4.570797 8 7 0 -0.491439 7.381723 6.489783 9 7 0 3.767687 4.254613 11.992262 10 6 0 3.059540 11.790709 5.592838 11 6 0 1.488252 12.206432 4.283106 12 6 0 -0.102301 10.427911 5.114145 13 6 0 -0.055356 9.191510 4.177612 14 6 0 -1.350358 8.337794 4.372574 15 6 0 -1.366088 7.115837 3.443472 16 6 0 -1.476983 7.878972 5.802318 17 6 0 -2.193302 7.229907 8.033604 18 6 0 -0.873911 7.013870 7.765439 19 6 0 2.984734 4.723049 11.280283 20 6 0 0.121516 6.431386 8.682718 21 6 0 -0.114381 6.372663 10.060456 22 6 0 0.817971 5.811194 10.914696 23 6 0 2.013824 5.303011 10.398430 24 6 0 2.264734 5.363665 9.025155 25 6 0 1.323220 5.924307 8.178943 26 6 0 0.067496 9.650293 2.727965 27 6 0 1.176740 9.297971 1.963415 28 6 0 1.279861 9.738296 0.655714 29 6 0 0.315436 10.527907 0.056547 30 6 0 -0.796427 10.886757 0.807887 31 6 0 -0.896782 10.445711 2.113905 32 1 0 4.015538 11.841474 6.094890 33 1 0 0.838746 12.610019 3.519896 34 1 0 0.919197 7.979475 5.321643 35 1 0 -2.207799 8.972038 4.139012 36 1 0 -2.743516 7.004438 8.934295 37 1 0 -1.027588 6.783607 10.475244 38 1 0 0.628535 5.771703 11.980933 39 1 0 3.192387 4.969811 8.626547 40 1 0 1.512471 5.966213 7.113610 41 1 0 1.953125 8.682003 2.395800 42 1 0 0.435100 10.851229 -0.970227 43 1 0 -1.586107 11.502905 0.395102 44 1 0 -0.929113 11.081864 4.838006 45 1 0 -0.242589 10.104489 6.144837 46 1 0 -0.482446 6.499391 3.616573 47 1 0 -2.255719 6.510049 3.627329 48 1 0 -1.374939 7.425205 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914159 0.000000 3 F 8.714689 5.416636 0.000000 4 O 4.649279 4.234056 4.798646 0.000000 5 N 5.479486 3.876190 5.597427 2.845144 0.000000 6 N 5.970023 5.179582 6.199134 3.086732 1.352415 7 N 7.663356 5.329629 5.656408 4.499089 2.188530 8 N 2.551467 5.245293 7.418375 2.767775 4.372241 9 N 9.342497 12.663221 13.171312 9.010968 10.137949 10 C 7.248483 5.844677 6.182431 4.066030 2.084225 11 C 6.630717 4.023482 5.252771 3.812405 1.343877 12 C 4.117043 2.997210 5.824924 2.421364 1.448713 13 C 4.044882 2.870168 4.881776 1.406733 2.498921 14 C 2.846840 2.994359 5.875195 2.438541 3.848910 15 C 3.698409 3.805328 5.595541 2.958521 5.056296 16 C 1.734963 4.217061 7.166453 2.939982 4.275572 17 C 1.718592 6.330203 9.533031 4.989456 5.950087 18 C 2.540229 6.337080 8.792237 4.087014 5.351438 19 C 8.188027 11.552848 12.274384 7.982236 9.146119 20 C 3.985085 7.619672 9.494319 4.760994 6.050213 21 C 4.700178 8.699622 10.843883 6.077243 7.035167 22 C 6.072749 9.922695 11.642633 6.961915 7.937263 23 C 6.758696 10.191710 11.229804 6.765846 7.979721 24 C 6.291631 9.292794 9.933294 5.614455 7.126090 25 C 4.977396 7.977509 8.994110 4.480388 6.112040 26 C 5.272499 2.370360 3.620481 2.359771 3.015004 27 C 6.427275 3.618835 2.345969 2.653306 3.658093 28 C 7.589748 4.070819 1.345819 4.036195 4.670663 29 C 7.834293 3.614143 2.349607 4.947249 5.142535 30 C 6.921643 2.343918 3.605512 4.796239 4.704776 31 C 5.608276 1.357258 4.059555 3.682649 3.676437 32 H 8.034932 6.918930 6.829404 4.790682 3.126245 33 H 6.814254 3.423957 5.054549 4.302645 2.133598 34 H 4.124314 4.773496 5.744496 0.976916 3.230548 35 H 2.846436 2.277196 6.219662 3.354741 4.118794 36 H 2.454007 7.243075 10.611570 6.052367 6.878279 37 H 4.423936 8.705065 11.367115 6.577028 7.286553 38 H 6.769693 10.780640 12.688294 7.981386 8.782711 39 H 7.115329 9.735578 9.776777 5.801524 7.451482 40 H 4.919001 7.365070 7.989480 3.635282 5.619815 41 H 6.570230 4.507461 2.584973 2.259646 3.776469 42 H 8.865947 4.503254 2.590041 5.990109 6.109926 43 H 7.357137 2.554438 4.505876 5.762696 5.431498 44 H 4.185122 2.295240 6.140508 3.358886 2.074062 45 H 3.535572 3.823142 6.767164 2.724137 2.043196 46 H 4.195044 4.643159 5.469561 2.620237 5.177937 47 H 3.434914 4.389691 6.570532 3.938311 5.960681 48 H 4.593046 3.474047 4.882174 3.364397 5.265406 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439497 6.426930 0.000000 9 N 9.144549 11.228532 7.628646 0.000000 10 C 1.317482 1.358406 5.731764 9.911954 0.000000 11 C 2.200812 1.319075 5.662723 11.307446 2.087384 12 C 2.438695 3.602768 3.364977 10.019725 3.476148 13 C 3.302532 4.417275 2.968440 10.002868 4.296659 14 C 4.614011 5.899768 2.476770 10.046213 5.732266 15 C 5.742559 6.936208 3.180521 10.374201 6.786780 16 C 4.724136 6.439211 1.300447 8.885828 5.993798 17 C 6.059933 8.063282 2.302774 7.749628 7.372286 18 C 5.255837 7.376189 1.381629 6.857401 6.558233 19 C 8.219263 10.361579 6.488545 1.157307 9.072179 20 C 5.629141 7.863265 2.467350 5.383863 6.848480 21 C 6.532262 8.778699 3.729622 4.825811 7.706401 22 C 7.247077 9.492219 4.874522 3.504984 8.312725 23 C 7.167501 9.375370 5.086739 2.591423 8.141097 24 C 6.351901 8.521049 4.254076 3.506078 7.329352 25 C 5.530262 7.726175 2.875815 4.827494 6.642095 26 C 4.028891 4.377163 4.428328 11.341603 4.662747 27 C 4.402967 4.488223 5.190649 11.520687 4.788673 28 C 5.485135 5.063758 6.536612 12.836564 5.635145 29 C 6.175039 5.519186 7.206667 13.918819 6.306766 30 C 5.915155 5.425264 6.682981 13.780664 6.211390 31 C 4.909181 4.872602 5.357298 12.556628 5.437323 32 H 2.098146 2.150840 6.352808 9.612538 1.081002 33 H 3.229708 2.145554 6.158303 12.254488 3.146472 34 H 3.240297 5.024773 1.926591 8.153873 4.379511 35 H 5.091815 6.134267 3.316793 10.937735 6.148445 36 H 6.934094 8.957795 3.345121 7.701198 8.230989 37 H 6.902205 9.100656 4.065599 5.629548 8.100220 38 H 8.074572 10.298476 5.830886 3.486540 9.107468 39 H 6.608558 8.667075 4.894247 3.488626 7.466304 40 H 5.125089 7.217562 2.531498 5.640639 6.215378 41 H 4.196925 4.556764 4.942400 10.723176 4.594482 42 H 7.120810 6.243621 8.279354 14.921381 7.130507 43 H 6.708272 6.092769 7.438251 14.686557 6.977201 44 H 3.264804 3.956937 4.075656 10.947815 4.120872 45 H 2.523654 4.182058 2.755789 9.192156 3.748613 46 H 5.638685 6.963328 3.005649 9.656853 6.667034 47 H 6.640034 7.924738 3.473635 10.551800 7.746004 48 H 6.091838 6.952067 4.187234 11.338755 6.995377 11 12 13 14 15 11 C 0.000000 12 C 2.526584 0.000000 13 C 3.388748 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896304 3.918946 2.562302 1.535140 0.000000 16 C 5.461460 2.976646 2.526549 1.506890 2.481698 17 C 7.237810 4.808613 4.825700 3.916773 4.665469 18 C 6.683499 4.390947 4.276056 3.673052 4.351095 19 C 10.353790 8.949664 8.925090 8.920530 9.277429 20 C 7.387538 5.362557 5.286355 4.937423 5.489183 21 C 8.365350 6.396185 6.523591 6.143402 6.775216 22 C 9.237226 7.470433 7.587986 7.340621 7.892489 23 C 9.237459 7.659390 7.622369 7.539136 7.942391 24 C 8.361425 6.822422 6.598022 6.600065 6.885358 25 C 7.393909 5.630945 5.346563 5.240361 5.574657 26 C 3.312229 2.515427 1.525467 2.537262 2.998429 27 C 3.733249 3.583268 2.536151 3.621079 3.663093 28 C 4.392391 4.718426 3.805988 4.763875 4.652948 29 C 4.696461 5.075806 4.348174 5.118550 5.093231 30 C 4.363307 4.385911 3.844229 4.417131 4.635802 31 C 3.673413 3.103701 2.557324 3.122600 3.616083 32 H 3.130963 4.462804 5.222112 6.635887 7.636986 33 H 1.080384 2.861607 3.594191 4.875565 5.920571 34 H 4.389710 2.661081 1.930697 2.485962 3.081545 35 H 4.913539 2.739265 2.163948 1.091797 2.153539 36 H 8.161015 5.769725 5.885196 4.952578 5.662054 37 H 8.606919 6.548167 6.812004 6.305732 7.047750 38 H 10.069826 8.328696 8.547199 8.269702 8.869805 39 H 8.610357 7.278928 6.940001 7.076450 7.228374 40 H 6.852203 5.148990 4.634728 4.618817 4.803920 41 H 4.024877 3.829147 2.732846 3.865115 3.816761 42 H 5.526591 6.122711 5.430972 6.168528 6.056251 43 H 5.006317 5.062278 4.689683 5.088594 5.346712 44 H 2.723275 1.089737 2.184722 2.814958 4.226705 45 H 3.298488 1.089316 2.176825 2.736655 4.182303 46 H 6.074393 4.221434 2.782926 2.168994 1.091234 47 H 6.848076 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737886 6.605855 5.700099 0.000000 20 C 3.598251 2.533252 1.473622 4.226556 0.000000 21 C 4.717775 3.027360 2.501027 3.716681 1.399021 22 C 5.973184 4.402409 3.771831 2.452055 2.418969 23 C 6.320250 5.196656 4.265993 1.434115 2.792441 24 C 5.542012 4.933570 3.763131 2.452425 2.418817 25 C 4.160553 3.753883 2.487069 3.717790 1.398217 26 C 3.869707 6.254541 5.763082 10.292237 6.769295 27 C 4.877805 7.244396 6.563975 10.535786 7.381046 28 C 6.127382 8.531597 7.912611 11.871848 8.758436 29 C 6.575979 8.989105 8.555116 12.914867 9.551435 30 C 5.869776 8.217956 7.963215 12.726334 9.094279 31 C 4.530913 6.860408 6.611951 11.482052 7.765374 32 H 6.778999 7.973385 7.071295 8.866952 7.150477 33 H 5.740632 7.649345 7.230125 11.270899 8.083603 34 H 2.445983 4.195741 3.181158 7.097616 3.785459 35 H 2.120252 4.266507 4.331819 9.798677 5.703147 36 H 3.489728 1.079267 2.204935 6.597063 2.932591 37 H 4.820583 2.742203 2.723910 4.581781 2.158159 38 H 6.859233 5.066609 4.644428 2.672500 3.401540 39 H 6.184053 5.870712 4.631896 2.673261 3.401412 40 H 3.783513 4.021948 2.686500 4.590662 2.147846 41 H 4.900496 7.147466 6.293474 9.781185 6.924262 42 H 7.639224 10.054425 9.630716 13.933063 10.621332 43 H 6.510206 8.773478 8.659130 13.614191 9.865133 44 H 3.389480 5.162131 5.012134 9.861828 6.124750 45 H 2.567874 3.954231 3.546385 8.108534 4.479408 46 H 2.769445 4.792791 4.198931 8.597045 5.102472 47 H 2.685322 4.465126 4.391717 9.445815 5.586983 48 H 3.436884 5.699001 5.407387 10.257692 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784316 2.406048 1.384501 0.000000 26 C 8.033764 9.073282 9.029013 7.928281 6.721084 27 C 8.705544 9.613103 9.370694 8.156634 7.073603 28 C 10.085662 10.994643 10.729910 9.494994 8.434890 29 C 10.841079 11.849022 11.710619 10.531149 9.390531 30 C 10.317571 11.424325 11.447893 10.363337 9.135168 31 C 8.963791 10.093218 10.176068 9.142634 7.883920 32 H 7.917692 8.355791 8.079531 7.322143 6.826766 33 H 9.088013 10.045273 10.103831 9.211458 8.163344 34 H 5.109450 5.999494 5.842554 4.729581 3.542755 35 H 6.797253 8.065737 8.394294 7.543096 6.170721 36 H 2.929117 4.246176 5.260307 5.270954 4.274995 37 H 1.083914 2.131852 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390539 3.867119 3.388397 2.140787 1.082823 41 H 8.267684 9.060999 8.686965 7.420028 6.437889 42 H 11.917863 12.915105 12.748391 11.548532 10.429316 43 H 11.041034 12.199878 12.307102 11.269297 10.008652 44 H 7.079149 8.231550 8.542502 7.773717 6.544865 45 H 5.410641 6.504515 6.799900 6.087554 4.905433 46 H 6.455630 7.444951 7.325044 6.171680 4.940280 47 H 6.781543 7.939879 8.095291 7.133387 5.819714 48 H 7.837389 8.942270 8.944804 7.837663 6.554621 26 27 28 29 30 26 C 0.000000 27 C 1.392513 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632450 5.621145 6.441423 7.202625 7.212413 33 H 3.159424 3.675123 4.079818 4.074780 3.605332 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761892 4.036652 4.988415 5.045192 4.093228 36 H 7.308958 8.319969 9.601898 10.029279 9.214232 37 H 8.332912 9.145071 10.510836 11.152253 10.504622 38 H 10.048663 10.634179 12.017432 12.841748 12.370580 39 H 8.152615 8.197142 9.483164 10.611983 10.585478 40 H 5.907138 6.143113 7.482455 8.487879 8.324957 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984993 4.916941 4.971733 4.037020 45 H 3.460847 4.488793 5.708102 6.128455 5.422335 46 H 3.319675 3.649368 4.728945 5.435011 5.218840 47 H 4.008405 4.724711 5.634927 5.958566 5.406882 48 H 2.672291 3.194739 3.928180 4.238169 3.852591 31 32 33 34 35 31 C 0.000000 32 H 6.475129 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010018 4.969376 0.000000 35 H 2.826931 7.126644 4.785358 3.487392 0.000000 36 H 7.859422 8.783163 8.577345 5.236165 5.210872 37 H 9.129081 8.378702 9.263214 5.637347 6.806612 38 H 11.024119 9.108206 10.880988 7.021744 8.932114 39 H 9.440408 7.369303 9.486321 5.014765 8.081943 40 H 7.132143 6.466980 7.583458 2.759772 5.632373 41 H 3.363347 5.283851 4.234943 3.181683 4.520641 42 H 3.383818 7.982230 4.839161 6.933178 6.051496 43 H 2.132395 7.998790 4.107305 6.554534 4.561650 44 H 2.797582 5.158134 2.682909 3.643484 2.564176 45 H 4.097904 4.599051 3.786460 2.557945 3.027843 46 H 4.243010 7.410248 6.252573 2.657540 3.060027 47 H 4.430192 8.593115 6.840825 3.887159 2.515056 48 H 3.071199 7.888898 5.748346 3.758128 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316830 0.000000 38 H 4.708754 2.456378 0.000000 39 H 6.282465 4.951336 4.297472 0.000000 40 H 4.744073 4.291924 4.950758 2.470610 0.000000 41 H 8.223417 8.818502 10.104413 7.357877 5.461449 42 H 11.090580 12.234534 13.913000 11.588434 9.506447 43 H 9.720783 11.144190 13.114221 11.544350 9.240914 44 H 6.057808 7.089651 9.035789 8.288366 6.108158 45 H 4.862718 5.513339 7.320649 6.657543 4.598270 46 H 5.800489 6.886169 8.469139 6.398739 4.061187 47 H 5.352220 6.962548 8.868301 7.552905 5.162283 48 H 6.692207 8.111075 9.929693 8.105312 5.719418 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475601 5.970749 4.510911 0.000000 45 H 4.571642 7.186169 6.067954 1.770419 0.000000 46 H 3.490858 6.388985 6.052363 4.763451 4.409806 47 H 4.893711 6.871964 5.985339 4.911936 4.828099 48 H 3.557464 5.133462 4.547529 4.419070 4.744122 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724468 0.0654708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4716000938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000459 0.000000057 2 9 0.000000330 0.000000887 0.000000529 3 9 -0.000000223 0.000000545 0.000000055 4 8 -0.000000102 0.000000035 -0.000000074 5 7 0.000000525 -0.000000200 0.000000499 6 7 0.000000640 -0.000000526 0.000000149 7 7 0.000000764 -0.000000431 0.000000486 8 7 -0.000000259 -0.000000020 -0.000000102 9 7 -0.000000584 -0.000001752 -0.000001004 10 6 0.000000597 -0.000000488 0.000000562 11 6 0.000000698 0.000000115 0.000000564 12 6 0.000000354 0.000000190 0.000000386 13 6 0.000000125 0.000000273 0.000000190 14 6 -0.000000009 0.000000568 0.000000118 15 6 -0.000000411 0.000000640 -0.000000162 16 6 -0.000000144 0.000000314 0.000000069 17 6 -0.000000113 0.000000096 -0.000000023 18 6 -0.000000098 -0.000000173 -0.000000326 19 6 -0.000000210 -0.000001657 -0.000000592 20 6 -0.000000237 -0.000000497 -0.000000293 21 6 -0.000000171 -0.000000722 -0.000000371 22 6 -0.000000399 -0.000000952 -0.000000511 23 6 -0.000000387 -0.000001167 -0.000000711 24 6 -0.000000463 -0.000000942 -0.000000779 25 6 -0.000000356 -0.000000643 -0.000000491 26 6 0.000000103 0.000000524 0.000000156 27 6 -0.000000034 0.000000400 0.000000058 28 6 0.000000067 0.000000565 0.000000134 29 6 0.000000107 0.000000936 0.000000306 30 6 0.000000205 0.000001041 0.000000456 31 6 0.000000111 0.000000847 0.000000453 32 1 0.000000707 -0.000000859 0.000000329 33 1 0.000000715 0.000000224 0.000000641 34 1 -0.000000155 -0.000000069 -0.000000082 35 1 -0.000000003 0.000000766 0.000000191 36 1 -0.000000113 0.000000024 -0.000000075 37 1 -0.000000068 -0.000000615 -0.000000211 38 1 -0.000000189 -0.000001212 -0.000000450 39 1 -0.000000497 -0.000001100 -0.000000761 40 1 -0.000000408 -0.000000511 -0.000000480 41 1 -0.000000174 0.000000204 -0.000000067 42 1 0.000000103 0.000001070 0.000000380 43 1 0.000000302 0.000001268 0.000000617 44 1 0.000000469 0.000000346 0.000000476 45 1 0.000000358 0.000000012 0.000000304 46 1 -0.000000534 0.000000493 -0.000000299 47 1 -0.000000514 0.000000837 -0.000000201 48 1 -0.000000394 0.000000857 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000531 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 0.000000053 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 1.27D-11 DEPred=-2.79D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.88082847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 -0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 0.00000 0.00000 2.73767 R10 2.48968 -0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 -0.00000 0.00000 -0.00000 -0.00000 2.49269 R13 2.45749 -0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 -0.00000 -0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.95419 -0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 -0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 -0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 -0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 -0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 -0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A13 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.727330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977365 7.926597 6.672198 2 9 0 -1.993576 10.817243 2.821831 3 9 0 2.363536 9.382179 -0.058466 4 8 0 1.085031 8.419793 4.465498 5 7 0 1.126393 11.195087 5.090715 6 7 0 2.138374 10.916536 5.943552 7 7 0 2.709314 12.614137 4.570789 8 7 0 -0.491440 7.381728 6.489787 9 7 0 3.767686 4.254628 11.992272 10 6 0 3.059558 11.790701 5.592820 11 6 0 1.488259 12.206436 4.283106 12 6 0 -0.102288 10.427910 5.114146 13 6 0 -0.055353 9.191509 4.177612 14 6 0 -1.350359 8.337800 4.372577 15 6 0 -1.366097 7.115844 3.443474 16 6 0 -1.476984 7.878975 5.802320 17 6 0 -2.193307 7.229896 8.033601 18 6 0 -0.873914 7.013867 7.765439 19 6 0 2.984734 4.723060 11.280292 20 6 0 0.121513 6.431386 8.682720 21 6 0 -0.114405 6.372623 10.060453 22 6 0 0.817948 5.811158 10.914694 23 6 0 2.013823 5.303018 10.398436 24 6 0 2.264753 5.363711 9.025167 25 6 0 1.323237 5.924348 8.178952 26 6 0 0.067496 9.650292 2.727965 27 6 0 1.176735 9.297963 1.963410 28 6 0 1.279851 9.738286 0.655708 29 6 0 0.315429 10.527903 0.056545 30 6 0 -0.796428 10.886761 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015562 11.841463 6.094863 33 1 0 0.838745 12.610028 3.519905 34 1 0 0.919198 7.979473 5.321643 35 1 0 -2.207797 8.972048 4.139017 36 1 0 -2.743523 7.004423 8.934290 37 1 0 -1.027628 6.783533 10.475237 38 1 0 0.628496 5.771636 11.980927 39 1 0 3.192423 4.969890 8.626564 40 1 0 1.512505 5.966283 7.113624 41 1 0 1.953117 8.681989 2.395791 42 1 0 0.435090 10.851225 -0.970229 43 1 0 -1.586107 11.502913 0.395110 44 1 0 -0.929101 11.081865 4.838011 45 1 0 -0.242574 10.104488 6.144839 46 1 0 -0.482459 6.499391 3.616573 47 1 0 -2.255731 6.510060 3.627332 48 1 0 -1.374948 7.425212 2.397051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914163 0.000000 3 F 8.714687 5.416636 0.000000 4 O 4.649282 4.234056 4.798647 0.000000 5 N 5.479502 3.876185 5.597431 2.845147 0.000000 6 N 5.970046 5.179577 6.199127 3.086729 1.352415 7 N 7.663372 5.329621 5.656423 4.499100 2.188530 8 N 2.551466 5.245290 7.418376 2.767776 4.372241 9 N 9.342498 12.663216 13.171322 9.010969 10.137943 10 C 7.248504 5.844671 6.182432 4.066034 2.084225 11 C 6.630730 4.023475 5.252788 3.812416 1.343877 12 C 4.117057 2.997208 5.824926 2.421364 1.448713 13 C 4.044888 2.870168 4.881776 1.406733 2.498921 14 C 2.846839 2.994358 5.875192 2.438541 3.848911 15 C 3.698400 3.805328 5.595536 2.958521 5.056297 16 C 1.734963 4.217060 7.166452 2.939983 4.275576 17 C 1.718592 6.330205 9.533032 4.989460 5.950103 18 C 2.540229 6.337079 8.792240 4.087016 5.351447 19 C 8.188028 11.552843 12.274392 7.982238 9.146115 20 C 3.985085 7.619669 9.494323 4.760996 6.050217 21 C 4.700176 8.699631 10.843899 6.077258 7.035200 22 C 6.072747 9.922700 11.642649 6.961928 7.937289 23 C 6.758696 10.191706 11.229811 6.765848 7.979719 24 C 6.291633 9.292779 9.933289 5.614442 7.126059 25 C 4.977398 7.977495 8.994103 4.480372 6.112009 26 C 5.272501 2.370360 3.620481 2.359772 3.015003 27 C 6.427276 3.618835 2.345969 2.653307 3.658094 28 C 7.589747 4.070819 1.345819 4.036196 4.670665 29 C 7.834293 3.614143 2.349607 4.947250 5.142535 30 C 6.921644 2.343918 3.605512 4.796239 4.704773 31 C 5.608278 1.357258 4.059555 3.682649 3.676433 32 H 8.034956 6.918923 6.829402 4.790685 3.126245 33 H 6.814262 3.423950 5.054576 4.302658 2.133599 34 H 4.124318 4.773494 5.744499 0.976916 3.230546 35 H 2.846438 2.277194 6.219659 3.354741 4.118793 36 H 2.454006 7.243077 10.611571 6.052371 6.878298 37 H 4.423932 8.705084 11.367139 6.577053 7.286610 38 H 6.769690 10.780652 12.688317 7.981406 8.782753 39 H 7.115332 9.735556 9.776764 5.801500 7.451429 40 H 4.919006 7.365046 7.989460 3.635246 5.619754 41 H 6.570230 4.507461 2.584973 2.259648 3.776473 42 H 8.865945 4.503254 2.590041 5.990110 6.109926 43 H 7.357138 2.554438 4.505876 5.762696 5.431494 44 H 4.185134 2.295237 6.140511 3.358886 2.074062 45 H 3.535591 3.823141 6.767166 2.724136 2.043197 46 H 4.195034 4.643159 5.469558 2.620237 5.177940 47 H 3.434900 4.389690 6.570525 3.938311 5.960682 48 H 4.593039 3.474048 4.882166 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439500 6.426934 0.000000 9 N 9.144544 11.228533 7.628647 0.000000 10 C 1.317482 1.358406 5.731770 9.911954 0.000000 11 C 2.200812 1.319075 5.662725 11.307444 2.087384 12 C 2.438696 3.602768 3.364974 10.019717 3.476148 13 C 3.302529 4.417279 2.968439 10.002866 4.296660 14 C 4.614011 5.899770 2.476770 10.046215 5.732268 15 C 5.742558 6.936212 3.180525 10.374210 6.786782 16 C 4.724144 6.439217 1.300447 8.885830 5.993806 17 C 6.059957 8.063300 2.302774 7.749629 7.372310 18 C 5.255852 7.376201 1.381629 6.857402 6.558249 19 C 8.219261 10.361582 6.488547 1.157307 9.072182 20 C 5.629151 7.863276 2.467350 5.383864 6.848493 21 C 6.532306 8.778741 3.729626 4.825812 7.706449 22 C 7.247114 9.492256 4.874525 3.504984 8.312767 23 C 7.167502 9.375374 5.086739 2.591423 8.141102 24 C 6.351865 8.521021 4.254074 3.506079 7.329319 25 C 5.530226 7.726146 2.875812 4.827495 6.642063 26 C 4.028884 4.377166 4.428328 11.341604 4.662744 27 C 4.402961 4.488233 5.190650 11.520692 4.788673 28 C 5.485128 5.063767 6.536613 12.836569 5.635144 29 C 6.175032 5.519189 7.206667 13.918823 6.306762 30 C 5.915148 5.425261 6.682980 13.780665 6.211384 31 C 4.909175 4.872599 5.357296 12.556627 5.437318 32 H 2.098146 2.150840 6.352816 9.612541 1.081002 33 H 3.229708 2.145554 6.158304 12.254485 3.146472 34 H 3.240293 5.024779 1.926593 8.153873 4.379514 35 H 5.091815 6.134266 3.316793 10.937736 6.148445 36 H 6.934123 8.957816 3.345121 7.701200 8.231017 37 H 6.902278 9.100725 4.065606 5.629547 8.100298 38 H 8.074629 10.298533 5.830890 3.486540 9.107532 39 H 6.608492 8.667019 4.894244 3.488627 7.466239 40 H 5.125016 7.217501 2.531492 5.640640 6.215309 41 H 4.196919 4.556779 4.942402 10.723182 4.594486 42 H 7.120802 6.243623 8.279354 14.921385 7.130503 43 H 6.708264 6.092762 7.438249 14.686556 6.977193 44 H 3.264805 3.956934 4.075650 10.947805 4.120872 45 H 2.523658 4.182058 2.755785 9.192145 3.748615 46 H 5.638685 6.963337 3.005654 9.656865 6.667039 47 H 6.640035 7.924742 3.473640 10.551813 7.746007 48 H 6.091834 6.952070 4.187238 11.338764 6.995376 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388753 1.551769 0.000000 14 C 4.799177 2.544831 1.563289 0.000000 15 C 5.896308 3.918946 2.562303 1.535141 0.000000 16 C 5.461464 2.976649 2.526550 1.506890 2.481697 17 C 7.237823 4.808624 4.825705 3.916773 4.665464 18 C 6.683508 4.390951 4.276058 3.673052 4.351095 19 C 10.353790 8.949657 8.925089 8.920532 9.277438 20 C 7.387543 5.362556 5.286356 4.937424 5.489186 21 C 8.365384 6.396206 6.523605 6.143406 6.775214 22 C 9.237254 7.470448 7.587997 7.340625 7.892489 23 C 9.237460 7.659384 7.622368 7.539138 7.942398 24 C 8.361397 6.822395 6.598008 6.600063 6.885371 25 C 7.393881 5.630917 5.346548 5.240359 5.574669 26 C 3.312235 2.515427 1.525467 2.537261 2.998428 27 C 3.733262 3.583269 2.536151 3.621077 3.663090 28 C 4.392403 4.718428 3.805988 4.763873 4.652944 29 C 4.696468 5.075806 4.348174 5.118548 5.093227 30 C 4.363307 4.385910 3.844229 4.417129 4.635800 31 C 3.673412 3.103700 2.557324 3.122599 3.616082 32 H 3.130963 4.462805 5.222112 6.635889 7.636988 33 H 1.080384 2.861606 3.594198 4.875567 5.920577 34 H 4.389715 2.661077 1.930696 2.485963 3.081550 35 H 4.913537 2.739266 2.163947 1.091797 2.153539 36 H 8.161031 5.769738 5.885201 4.952577 5.662047 37 H 8.606977 6.548208 6.812029 6.305740 7.047743 38 H 10.069871 8.328722 8.547217 8.269707 8.869803 39 H 8.610308 7.278886 6.939977 7.076446 7.228391 40 H 6.852148 5.148940 4.634698 4.618811 4.803940 41 H 4.024894 3.829149 2.732846 3.865113 3.816757 42 H 5.526598 6.122712 5.430973 6.168526 6.056247 43 H 5.006314 5.062278 4.689683 5.088592 5.346710 44 H 2.723271 1.089737 2.184722 2.814956 4.226704 45 H 3.298487 1.089316 2.176825 2.736656 4.182305 46 H 6.074401 4.221435 2.782927 2.168995 1.091234 47 H 6.848079 4.711420 3.512071 2.171571 1.091891 48 H 5.883473 4.244816 2.833996 2.176264 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605856 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717777 3.027356 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452056 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933574 3.763131 2.452426 2.418817 25 C 4.160552 3.753887 2.487070 3.717791 1.398217 26 C 3.869708 6.254543 5.763083 10.292238 6.769296 27 C 4.877805 7.244398 6.563977 10.535791 7.381049 28 C 6.127381 8.531597 7.912613 11.871853 8.758439 29 C 6.575978 8.989106 8.555117 12.914870 9.551437 30 C 5.869775 8.217957 7.963215 12.726334 9.094279 31 C 4.530912 6.860410 6.611951 11.482051 7.765374 32 H 6.779008 7.973412 7.071314 8.866957 7.150493 33 H 5.740634 7.649353 7.230130 11.270897 8.083607 34 H 2.445985 4.195745 3.181161 7.097616 3.785461 35 H 2.120253 4.266508 4.331819 9.798677 5.703147 36 H 3.489727 1.079266 2.204936 6.597065 2.932592 37 H 4.820588 2.742195 2.723910 4.581780 2.158159 38 H 6.859236 5.066604 4.644428 2.672500 3.401540 39 H 6.184052 5.870717 4.631897 2.673262 3.401413 40 H 3.783511 4.021955 2.686501 4.590663 2.147846 41 H 4.900497 7.147469 6.293477 9.781192 6.924266 42 H 7.639223 10.054425 9.630717 13.933067 10.621334 43 H 6.510204 8.773478 8.659129 13.614191 9.865133 44 H 3.389479 5.162139 5.012134 9.861819 6.124747 45 H 2.567878 3.954246 3.546389 8.108524 4.479406 46 H 2.769444 4.792784 4.198930 8.597055 5.102475 47 H 2.685321 4.465117 4.391716 9.445826 5.586987 48 H 3.436884 5.698996 5.407387 10.257700 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421522 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033777 9.073293 9.029014 7.928269 6.721071 27 C 8.705559 9.613117 9.370697 8.156625 7.073593 28 C 10.085676 10.994657 10.729915 9.494987 8.434881 29 C 10.841092 11.849034 11.710622 10.531140 9.390522 30 C 10.317583 11.424335 11.447893 10.363327 9.135156 31 C 8.963802 10.093227 10.176067 9.142622 7.883907 32 H 7.917748 8.355841 8.079540 7.322109 6.826733 33 H 9.088041 10.045296 10.103830 9.211434 8.163319 34 H 5.109464 5.999505 5.842555 4.729568 3.542740 35 H 6.797257 8.065740 8.394294 7.543093 6.170718 36 H 2.929109 4.246170 5.260308 5.270961 4.275002 37 H 1.083914 2.131851 3.383526 3.867606 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083767 2.145973 40 H 3.390538 3.867119 3.388397 2.140786 1.082823 41 H 8.267700 9.061015 8.686971 7.420021 6.437879 42 H 11.917876 12.915118 12.748394 11.548524 10.429307 43 H 11.041044 12.199886 12.307101 11.269286 10.008641 44 H 7.079166 8.231562 8.542493 7.773690 6.544838 45 H 5.410663 6.504530 6.799892 6.087524 4.905401 46 H 6.455627 7.444951 7.325053 6.171696 4.940295 47 H 6.781535 7.939875 8.095301 7.133408 5.819736 48 H 7.837388 8.942271 8.944811 7.837674 6.554630 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389074 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632446 5.621142 6.441418 7.202617 7.212404 33 H 3.159436 3.675145 4.079841 4.074796 3.605338 34 H 3.200655 3.616970 4.999444 5.880500 5.636458 35 H 2.761890 4.036649 4.988412 5.045189 4.093225 36 H 7.308961 8.319971 9.601899 10.029279 9.214233 37 H 8.332935 9.145095 10.510860 11.152275 10.504642 38 H 10.048681 10.634200 12.017453 12.841767 12.370597 39 H 8.152594 8.197124 9.483147 10.611966 10.585460 40 H 5.907112 6.143089 7.482433 8.487858 8.324935 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737681 3.984994 4.916943 4.971734 4.037021 45 H 3.460847 4.488794 5.708103 6.128455 5.422336 46 H 3.319676 3.649366 4.728943 5.435010 5.218840 47 H 4.008404 4.724707 5.634921 5.958561 5.406878 48 H 2.672289 3.194734 3.928174 4.238164 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475122 0.000000 33 H 3.110164 4.160921 0.000000 34 H 4.435052 5.010020 4.969383 0.000000 35 H 2.826928 7.126645 4.785354 3.487392 0.000000 36 H 7.859424 8.783196 8.577355 5.236169 5.210872 37 H 9.129102 8.378788 9.263262 5.637370 6.806620 38 H 11.024134 9.108281 10.881025 7.021761 8.932119 39 H 9.440388 7.369232 9.486278 5.014743 8.081938 40 H 7.132119 6.466909 7.583411 2.759736 5.632367 41 H 3.363346 5.283851 4.234967 3.181686 4.520638 42 H 3.383818 7.982222 4.839177 6.933179 6.051492 43 H 2.132396 7.998781 4.107305 6.554534 4.561647 44 H 2.797581 5.158134 2.682902 3.643479 2.564173 45 H 4.097904 4.599054 3.786457 2.557940 3.027845 46 H 4.243010 7.410252 6.252584 2.657546 3.060027 47 H 4.430190 8.593118 6.840828 3.887164 2.515055 48 H 3.071198 7.888896 5.748352 3.758131 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708745 2.456377 0.000000 39 H 6.282474 4.951335 4.297472 0.000000 40 H 4.744084 4.291925 4.950758 2.470610 0.000000 41 H 8.223419 8.818527 10.104436 7.357860 5.461423 42 H 11.090580 12.234556 13.913019 11.588418 9.506427 43 H 9.720783 11.144210 13.114236 11.544331 9.240893 44 H 6.057818 7.089688 9.035812 8.288325 6.108112 45 H 4.862735 5.513384 7.320676 6.657497 4.598216 46 H 5.800481 6.886161 8.469136 6.398761 4.061213 47 H 5.352208 6.962530 8.868291 7.552935 5.162318 48 H 6.692201 8.111070 9.929692 8.105327 5.719433 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475602 5.970751 4.510910 0.000000 45 H 4.571643 7.186170 6.067954 1.770419 0.000000 46 H 3.490856 6.388983 6.052363 4.763451 4.409807 47 H 4.893707 6.871958 5.985336 4.911934 4.828101 48 H 3.557458 5.133457 4.547528 4.419069 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772262 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300802 0.0724468 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4712278997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= -0.000019 -0.000009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2736 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000483 0.000000109 2 9 0.000000278 0.000000967 0.000000518 3 9 -0.000000098 0.000000505 0.000000011 4 8 -0.000000053 -0.000000004 -0.000000092 5 7 0.000000513 -0.000000057 0.000000335 6 7 0.000000439 -0.000000423 0.000000485 7 7 0.000000800 -0.000000287 0.000000595 8 7 -0.000000127 -0.000000039 -0.000000121 9 7 -0.000000381 -0.000001867 -0.000000824 10 6 0.000000690 -0.000000622 0.000000217 11 6 0.000000678 -0.000000054 0.000000553 12 6 0.000000352 0.000000111 0.000000338 13 6 -0.000000006 0.000000336 0.000000132 14 6 -0.000000173 0.000000510 0.000000004 15 6 -0.000000387 0.000000717 -0.000000132 16 6 -0.000000018 0.000000302 -0.000000032 17 6 -0.000000066 0.000000035 -0.000000107 18 6 -0.000000209 -0.000000087 -0.000000145 19 6 -0.000000692 -0.000001383 -0.000001046 20 6 -0.000000257 -0.000000509 -0.000000415 21 6 -0.000000158 -0.000000697 -0.000000313 22 6 -0.000000057 -0.000001139 -0.000000470 23 6 -0.000000367 -0.000001183 -0.000000590 24 6 -0.000000410 -0.000001022 -0.000000500 25 6 -0.000000377 -0.000000663 -0.000000483 26 6 0.000000072 0.000000495 0.000000270 27 6 -0.000000056 0.000000439 0.000000093 28 6 -0.000000119 0.000000693 0.000000137 29 6 0.000000075 0.000000899 0.000000403 30 6 0.000000236 0.000001004 0.000000461 31 6 0.000000270 0.000000813 0.000000320 32 1 0.000000701 -0.000000865 0.000000364 33 1 0.000000716 0.000000227 0.000000689 34 1 -0.000000109 -0.000000109 -0.000000168 35 1 0.000000030 0.000000719 0.000000250 36 1 -0.000000113 0.000000040 -0.000000080 37 1 -0.000000074 -0.000000548 -0.000000220 38 1 -0.000000177 -0.000001142 -0.000000530 39 1 -0.000000573 -0.000001119 -0.000000772 40 1 -0.000000432 -0.000000517 -0.000000517 41 1 -0.000000112 0.000000171 -0.000000055 42 1 0.000000098 0.000001072 0.000000407 43 1 0.000000325 0.000001238 0.000000624 44 1 0.000000524 0.000000372 0.000000549 45 1 0.000000361 -0.000000007 0.000000298 46 1 -0.000000504 0.000000469 -0.000000291 47 1 -0.000000518 0.000000847 -0.000000182 48 1 -0.000000404 0.000000880 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000036 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.91D-11 DEPred=-1.73D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.31757773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00000 0.00000 0.00000 0.00000 3.27861 R2 3.24767 0.00000 0.00000 0.00000 0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 0.00000 0.00000 2.54323 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.84610 -0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55569 R8 2.53956 -0.00000 0.00000 -0.00000 -0.00000 2.53956 R9 2.73767 -0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 0.00000 0.00000 2.48968 R11 2.56701 -0.00000 0.00000 -0.00000 -0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 -0.00000 -0.00000 2.45749 R14 2.61090 -0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 0.00000 0.00000 0.00000 0.00000 2.18699 R16 2.04280 -0.00000 0.00000 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R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R37 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R38 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R39 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R40 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63147 0.00000 0.00000 0.00000 0.00000 2.63147 R44 2.63181 0.00000 0.00000 0.00000 0.00000 2.63181 R45 2.61480 -0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61343 -0.00000 0.00000 -0.00000 -0.00000 2.61343 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R51 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.56231 -0.00000 0.00000 -0.00000 -0.00000 1.56231 A2 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11222 -0.00000 0.00000 -0.00000 -0.00000 2.11222 A5 2.26090 0.00000 0.00000 0.00000 0.00000 2.26090 A6 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A7 1.78790 -0.00000 0.00000 -0.00000 -0.00000 1.78790 A8 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A9 2.00669 0.00000 0.00000 0.00000 0.00000 2.00669 A10 2.12454 -0.00000 0.00000 -0.00000 -0.00000 2.12454 A11 2.15194 -0.00000 0.00000 0.00000 0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A16 1.89822 -0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 -0.00000 -0.00000 1.85642 A18 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A19 1.91599 0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 0.00000 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0.00000 0.00076 D121 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D122 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D123 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.144660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926594 6.672197 2 9 0 -1.993578 10.817243 2.821829 3 9 0 2.363540 9.382183 -0.058462 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126389 11.195087 5.090717 6 7 0 2.138369 10.916537 5.943557 7 7 0 2.709313 12.614133 4.570788 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767688 4.254630 11.992271 10 6 0 3.059555 11.790700 5.592822 11 6 0 1.488257 12.206433 4.283105 12 6 0 -0.102292 10.427909 5.114148 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337798 4.372576 15 6 0 -1.366096 7.115843 3.443472 16 6 0 -1.476985 7.878973 5.802319 17 6 0 -2.193307 7.229894 8.033600 18 6 0 -0.873913 7.013866 7.765438 19 6 0 2.984735 4.723062 11.280291 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114399 6.372634 10.060454 22 6 0 0.817954 5.811169 10.914695 23 6 0 2.013824 5.303019 10.398436 24 6 0 2.264749 5.363701 9.025165 25 6 0 1.323233 5.924337 8.178950 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738289 0.655711 29 6 0 0.315432 10.527906 0.056547 30 6 0 -0.796426 10.886763 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015558 11.841461 6.094865 33 1 0 0.838744 12.610024 3.519904 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972046 4.139017 36 1 0 -2.743523 7.004421 8.934289 37 1 0 -1.027618 6.783553 10.475238 38 1 0 0.628506 5.771656 11.980929 39 1 0 3.192414 4.969872 8.626561 40 1 0 1.512497 5.966265 7.113620 41 1 0 1.953118 8.681992 2.395794 42 1 0 0.435095 10.851228 -0.970227 43 1 0 -1.586105 11.502914 0.395109 44 1 0 -0.929104 11.081864 4.838014 45 1 0 -0.242576 10.104486 6.144840 46 1 0 -0.482458 6.499392 3.616570 47 1 0 -2.255730 6.510058 3.627330 48 1 0 -1.374948 7.425213 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798645 0.000000 5 N 5.479501 3.876185 5.597429 2.845147 0.000000 6 N 5.970043 5.179578 6.199127 3.086731 1.352415 7 N 7.663371 5.329620 5.656413 4.499096 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342498 12.663217 13.171317 9.010969 10.137941 10 C 7.248502 5.844670 6.182426 4.066032 2.084225 11 C 6.630729 4.023475 5.252781 3.812413 1.343877 12 C 4.117055 2.997210 5.824926 2.421364 1.448713 13 C 4.044887 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698401 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275576 17 C 1.718592 6.330207 9.533031 4.989459 5.950100 18 C 2.540229 6.337081 8.792238 4.087016 5.351444 19 C 8.188027 11.552844 12.274388 7.982237 9.146112 20 C 3.985085 7.619671 9.494321 4.760996 6.050215 21 C 4.700176 8.699629 10.843893 6.077254 7.035189 22 C 6.072748 9.922699 11.642643 6.961924 7.937280 23 C 6.758696 10.191707 11.229808 6.765847 7.979716 24 C 6.291633 9.292784 9.933289 5.614445 7.126065 25 C 4.977398 7.977499 8.994103 4.480376 6.112015 26 C 5.272501 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653305 3.658093 28 C 7.589747 4.070819 1.345819 4.036194 4.670663 29 C 7.834294 3.614143 2.349607 4.947248 5.142534 30 C 6.921646 2.343918 3.605512 4.796238 4.704773 31 C 5.608280 1.357258 4.059555 3.682649 3.676433 32 H 8.034954 6.918923 6.829395 4.790683 3.126245 33 H 6.814262 3.423948 5.054568 4.302654 2.133599 34 H 4.124318 4.773496 5.744497 0.976916 3.230547 35 H 2.846437 2.277197 6.219660 3.354741 4.118793 36 H 2.454007 7.243079 10.611570 6.052370 6.878295 37 H 4.423933 8.705079 11.367131 6.577046 7.286593 38 H 6.769691 10.780648 12.688309 7.981400 8.782739 39 H 7.115331 9.735562 9.776766 5.801507 7.451440 40 H 4.919005 7.365054 7.989464 3.635256 5.619769 41 H 6.570229 4.507461 2.584973 2.259646 3.776471 42 H 8.865947 4.503254 2.590041 5.990108 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431494 44 H 4.185132 2.295240 6.140512 3.358886 2.074062 45 H 3.535590 3.823144 6.767165 2.724136 2.043196 46 H 4.195036 4.643160 5.469557 2.620237 5.177939 47 H 3.434901 4.389691 6.570526 3.938311 5.960682 48 H 4.593039 3.474047 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144541 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602768 3.364973 10.019715 3.476148 13 C 3.302530 4.417276 2.968439 10.002865 4.296658 14 C 4.614012 5.899768 2.476771 10.046215 5.732266 15 C 5.742558 6.936209 3.180525 10.374211 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059953 8.063298 2.302774 7.749628 7.372307 18 C 5.255849 7.376198 1.381629 6.857402 6.558245 19 C 8.219258 10.361578 6.488546 1.157307 9.072177 20 C 5.629147 7.863272 2.467350 5.383863 6.848489 21 C 6.532294 8.778729 3.729625 4.825811 7.706436 22 C 7.247102 9.492245 4.874524 3.504984 8.312755 23 C 7.167499 9.375370 5.086739 2.591423 8.141098 24 C 6.351871 8.521025 4.254075 3.506078 7.329325 25 C 5.530234 7.726152 2.875813 4.827494 6.642069 26 C 4.028885 4.377161 4.428328 11.341602 4.662742 27 C 4.402961 4.488225 5.190649 11.520689 4.788669 28 C 5.485128 5.063759 6.536612 12.836566 5.635139 29 C 6.175032 5.519182 7.206667 13.918820 6.306758 30 C 5.915148 5.425256 6.682980 13.780663 6.211382 31 C 4.909175 4.872596 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352813 9.612536 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240295 5.024777 1.926592 8.153873 4.379513 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934119 8.957814 3.345121 7.701199 8.231014 37 H 6.902258 9.100706 4.065604 5.629547 8.100278 38 H 8.074612 10.298516 5.830889 3.486540 9.107513 39 H 6.608506 8.667030 4.894245 3.488626 7.466252 40 H 5.125033 7.217515 2.531494 5.640639 6.215325 41 H 4.196919 4.556770 4.942400 10.723179 4.594480 42 H 7.120802 6.243617 8.279354 14.921382 7.130499 43 H 6.708265 6.092759 7.438250 14.686555 6.977191 44 H 3.264805 3.956935 4.075649 10.947802 4.120872 45 H 2.523656 4.182059 2.755784 9.192142 3.748615 46 H 5.638685 6.963332 3.005654 9.656866 6.667036 47 H 6.640035 7.924739 3.473640 10.551814 7.746005 48 H 6.091835 6.952066 4.187238 11.338764 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506891 2.481697 17 C 7.237821 4.808622 4.825704 3.916773 4.665465 18 C 6.683505 4.390949 4.276057 3.673052 4.351096 19 C 10.353786 8.949655 8.925088 8.920532 9.277438 20 C 7.387541 5.362554 5.286355 4.937424 5.489187 21 C 8.365373 6.396198 6.523601 6.143405 6.775216 22 C 9.237244 7.470440 7.587993 7.340624 7.892491 23 C 9.237456 7.659382 7.622368 7.539138 7.942399 24 C 8.361402 6.822399 6.598011 6.600064 6.885371 25 C 7.393887 5.630922 5.346552 5.240360 5.574669 26 C 3.312230 2.515428 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663090 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696463 5.075807 4.348174 5.118549 5.093228 30 C 4.363304 4.385911 3.844229 4.417130 4.635800 31 C 3.673409 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594195 4.875565 5.920573 34 H 4.389714 2.661078 1.930696 2.485963 3.081548 35 H 4.913537 2.739266 2.163947 1.091797 2.153540 36 H 8.161029 5.769736 5.885200 4.952578 5.662048 37 H 8.606960 6.548194 6.812022 6.305737 7.047746 38 H 10.069857 8.328712 8.547211 8.269706 8.869806 39 H 8.610318 7.278894 6.939983 7.076448 7.228390 40 H 6.852160 5.148951 4.634706 4.618814 4.803938 41 H 4.024887 3.829148 2.732845 3.865113 3.816757 42 H 5.526593 6.122712 5.430972 6.168527 6.056247 43 H 5.006311 5.062279 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074397 4.221434 2.782926 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769295 27 C 4.877804 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871850 8.758437 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963216 12.726333 9.094279 31 C 4.530914 6.860411 6.611952 11.482050 7.765374 32 H 6.779006 7.973409 7.071310 8.866952 7.150489 33 H 5.740633 7.649352 7.230128 11.270894 8.083604 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054425 9.630717 13.933064 10.621333 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162136 5.012132 9.861816 6.124745 45 H 2.567878 3.954244 3.546387 8.108521 4.479404 46 H 2.769444 4.792785 4.198931 8.597057 5.102477 47 H 2.685321 4.465118 4.391718 9.445827 5.586988 48 H 3.436884 5.698997 5.407388 10.257701 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073289 9.029013 7.928272 6.721074 27 C 8.705554 9.613112 9.370695 8.156626 7.073594 28 C 10.085671 10.994652 10.729912 9.494988 8.434882 29 C 10.841088 11.849030 11.710620 10.531142 9.390524 30 C 10.317579 11.424332 11.447892 10.363329 9.135159 31 C 8.963799 10.093224 10.176066 9.142625 7.883911 32 H 7.917734 8.355827 8.079535 7.322115 6.826740 33 H 9.088031 10.045287 10.103828 9.211438 8.163323 34 H 5.109461 5.999502 5.842554 4.729572 3.542744 35 H 6.797255 8.065738 8.394294 7.543094 6.170719 36 H 2.929112 4.246172 5.260308 5.270959 4.274999 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061009 8.686968 7.420022 6.437881 42 H 11.917872 12.915113 12.748392 11.548526 10.429309 43 H 11.041041 12.199883 12.307101 11.269289 10.008644 44 H 7.079157 8.231554 8.542491 7.773694 6.544842 45 H 5.410654 6.504522 6.799889 6.087527 4.905405 46 H 6.455631 7.444954 7.325054 6.171696 4.940295 47 H 6.781539 7.939879 8.095302 7.133406 5.819733 48 H 7.837389 8.942273 8.944812 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441413 7.202614 7.212402 33 H 3.159430 3.675137 4.079833 4.074789 3.605333 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332928 9.145087 10.510852 11.152268 10.504636 38 H 10.048675 10.634193 12.017446 12.841760 12.370591 39 H 8.152599 8.197128 9.483151 10.611970 10.585464 40 H 5.907119 6.143094 7.482439 8.487863 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010019 4.969381 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859425 8.783192 8.577354 5.236169 5.210872 37 H 9.129096 8.378767 9.263247 5.637364 6.806616 38 H 11.024129 9.108260 10.881012 7.021756 8.932117 39 H 9.440393 7.369246 9.486287 5.014748 8.081940 40 H 7.132126 6.466925 7.583422 2.759745 5.632369 41 H 3.363346 5.283846 4.234960 3.181684 4.520639 42 H 3.383818 7.982218 4.839170 6.933178 6.051494 43 H 2.132395 7.998779 4.107302 6.554534 4.561649 44 H 2.797584 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243010 7.410249 6.252579 2.657544 3.060027 47 H 4.430191 8.593116 6.840825 3.887162 2.515055 48 H 3.071198 7.888894 5.748348 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818519 10.104428 7.357863 5.461429 42 H 11.090581 12.234549 13.913012 11.588421 9.506432 43 H 9.720785 11.144204 13.114231 11.544336 9.240899 44 H 6.057815 7.089674 9.035801 8.288332 6.108122 45 H 4.862732 5.513369 7.320665 6.657504 4.598227 46 H 5.800483 6.886165 8.469140 6.398760 4.061210 47 H 5.352210 6.962536 8.868296 7.552931 5.162312 48 H 6.692202 8.111072 9.929694 8.105326 5.719432 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911934 4.828101 48 H 3.557460 5.133458 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4714718676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-40404.chk" B after Tr= 0.000010 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2360 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 757. Error on total polarization charges = 0.01009 SCF Done: E(RCAM-B3LYP) = -1794.77636879 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000475 0.000000086 2 9 0.000000265 0.000000929 0.000000596 3 9 -0.000000141 0.000000520 0.000000017 4 8 -0.000000084 0.000000018 0.000000001 5 7 0.000000445 -0.000000125 0.000000516 6 7 0.000000565 -0.000000484 0.000000098 7 7 0.000000780 -0.000000288 0.000000676 8 7 -0.000000157 -0.000000016 -0.000000063 9 7 -0.000000539 -0.000001788 -0.000000969 10 6 0.000000727 -0.000000529 0.000000468 11 6 0.000000693 -0.000000104 0.000000515 12 6 0.000000385 0.000000137 0.000000319 13 6 0.000000092 0.000000340 0.000000095 14 6 -0.000000050 0.000000523 0.000000062 15 6 -0.000000404 0.000000685 -0.000000146 16 6 -0.000000218 0.000000375 -0.000000078 17 6 -0.000000047 0.000000074 -0.000000076 18 6 -0.000000181 -0.000000213 -0.000000131 19 6 -0.000000286 -0.000001606 -0.000000666 20 6 -0.000000253 -0.000000469 -0.000000418 21 6 -0.000000171 -0.000000735 -0.000000358 22 6 -0.000000283 -0.000001043 -0.000000492 23 6 -0.000000433 -0.000001145 -0.000000697 24 6 -0.000000434 -0.000000941 -0.000000696 25 6 -0.000000374 -0.000000623 -0.000000474 26 6 -0.000000015 0.000000564 0.000000207 27 6 -0.000000061 0.000000427 0.000000080 28 6 -0.000000071 0.000000640 0.000000148 29 6 0.000000095 0.000000924 0.000000344 30 6 0.000000218 0.000001018 0.000000478 31 6 0.000000348 0.000000751 0.000000341 32 1 0.000000717 -0.000000850 0.000000347 33 1 0.000000697 0.000000245 0.000000651 34 1 -0.000000106 -0.000000095 -0.000000096 35 1 -0.000000001 0.000000738 0.000000223 36 1 -0.000000108 0.000000031 -0.000000088 37 1 -0.000000104 -0.000000622 -0.000000209 38 1 -0.000000211 -0.000001223 -0.000000482 39 1 -0.000000497 -0.000001080 -0.000000768 40 1 -0.000000395 -0.000000483 -0.000000495 41 1 -0.000000153 0.000000196 -0.000000077 42 1 0.000000097 0.000001067 0.000000393 43 1 0.000000310 0.000001257 0.000000617 44 1 0.000000456 0.000000358 0.000000488 45 1 0.000000364 0.000000007 0.000000295 46 1 -0.000000532 0.000000483 -0.000000303 47 1 -0.000000522 0.000000828 -0.000000197 48 1 -0.000000399 0.000000856 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000069 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.18D-11 DEPred=-2.14D-12 R=-5.51D+00 Trust test=-5.51D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00348 0.00406 0.00487 0.00751 Eigenvalues --- 0.00956 0.01008 0.01195 0.01571 0.01659 Eigenvalues --- 0.01824 0.01964 0.02063 0.02119 0.02127 Eigenvalues --- 0.02176 0.02192 0.02213 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02295 0.02302 0.02334 0.02353 0.02458 Eigenvalues --- 0.02529 0.02823 0.03117 0.03319 0.04381 Eigenvalues --- 0.04784 0.05086 0.05201 0.05452 0.05528 Eigenvalues --- 0.05611 0.06006 0.06741 0.06829 0.07321 Eigenvalues --- 0.08015 0.08508 0.08659 0.09562 0.12591 Eigenvalues --- 0.15029 0.15585 0.15763 0.15807 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16050 0.16209 0.17374 0.17647 Eigenvalues --- 0.19161 0.19453 0.21408 0.22023 0.22220 Eigenvalues --- 0.22846 0.23040 0.23107 0.23310 0.23738 Eigenvalues --- 0.23956 0.24145 0.24440 0.24770 0.24998 Eigenvalues --- 0.25010 0.25231 0.25788 0.26251 0.26941 Eigenvalues --- 0.27681 0.29063 0.29564 0.30281 0.30728 Eigenvalues --- 0.32619 0.33295 0.34199 0.34551 0.34669 Eigenvalues --- 0.34733 0.34857 0.34972 0.35121 0.35490 Eigenvalues --- 0.35536 0.35579 0.35605 0.35609 0.35675 Eigenvalues --- 0.35856 0.35995 0.36056 0.36397 0.36600 Eigenvalues --- 0.38700 0.40508 0.41049 0.42747 0.43084 Eigenvalues --- 0.43391 0.43869 0.45959 0.46098 0.46376 Eigenvalues --- 0.47167 0.47278 0.47541 0.47738 0.48110 Eigenvalues --- 0.48478 0.48717 0.49881 0.51489 0.52401 Eigenvalues --- 0.52561 0.53007 0.54034 0.55629 0.59894 Eigenvalues --- 0.64343 0.67095 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.34400633D-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= 2.43473503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 -0.00000 0.00000 -0.00000 -0.00000 3.27861 R2 3.24767 -0.00000 0.00000 -0.00000 -0.00000 3.24767 R3 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R4 2.54323 0.00000 0.00000 -0.00000 -0.00000 2.54323 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.84610 0.00000 0.00000 -0.00000 -0.00000 1.84610 R7 2.55569 0.00000 0.00000 -0.00000 -0.00000 2.55569 R8 2.53956 0.00000 0.00000 0.00000 0.00000 2.53956 R9 2.73767 0.00000 0.00000 -0.00000 -0.00000 2.73767 R10 2.48968 0.00000 0.00000 -0.00000 -0.00000 2.48968 R11 2.56701 -0.00000 0.00000 0.00000 0.00000 2.56701 R12 2.49269 0.00000 0.00000 0.00000 0.00000 2.49269 R13 2.45749 0.00000 0.00000 0.00000 0.00000 2.45749 R14 2.61090 0.00000 0.00000 0.00000 0.00000 2.61090 R15 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 R16 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R17 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R18 2.93242 -0.00000 0.00000 -0.00000 -0.00000 2.93242 R19 2.05930 0.00000 0.00000 -0.00000 -0.00000 2.05930 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.95419 0.00000 0.00000 -0.00000 -0.00000 2.95419 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90100 0.00000 0.00000 0.00000 0.00000 2.90100 R24 2.84761 0.00000 0.00000 -0.00000 -0.00000 2.84761 R25 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R26 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R31 2.78474 -0.00000 0.00000 -0.00000 -0.00000 2.78474 R32 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R33 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R34 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R37 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R38 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R39 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R40 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63147 -0.00000 0.00000 -0.00000 -0.00000 2.63147 R44 2.63181 -0.00000 0.00000 -0.00000 -0.00000 2.63181 R45 2.61480 0.00000 0.00000 0.00000 0.00000 2.61480 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61343 -0.00000 0.00000 0.00000 0.00000 2.61343 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R51 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.56231 0.00000 0.00000 0.00000 0.00000 1.56231 A2 1.86398 0.00000 0.00000 -0.00000 -0.00000 1.86398 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A5 2.26090 0.00000 0.00000 -0.00000 -0.00000 2.26090 A6 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A7 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A8 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A9 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A10 2.12454 0.00000 0.00000 0.00000 0.00000 2.12454 A11 2.15194 0.00000 0.00000 -0.00000 -0.00000 2.15194 A12 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A13 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89822 0.00000 0.00000 -0.00000 -0.00000 1.89822 A17 1.85642 0.00000 0.00000 0.00000 0.00000 1.85642 A18 1.92641 0.00000 0.00000 -0.00000 -0.00000 1.92641 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A21 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A22 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A23 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A24 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A25 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A26 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A27 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A28 1.93287 0.00000 0.00000 0.00000 0.00000 1.93288 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90817 -0.00000 0.00000 -0.00000 -0.00000 1.90817 A31 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92342 0.00000 0.00000 -0.00000 -0.00000 1.92342 A34 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A36 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A37 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A38 1.88825 -0.00000 0.00000 -0.00000 -0.00000 1.88825 A39 1.98322 -0.00000 0.00000 -0.00000 -0.00000 1.98322 A40 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A44 2.24504 -0.00000 0.00000 0.00000 0.00000 2.24504 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.11261 -0.00000 0.00000 -0.00000 -0.00000 2.11261 A49 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A50 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A51 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A52 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A53 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A54 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A55 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A56 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09391 A57 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A58 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A59 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A60 2.08996 0.00000 0.00000 0.00000 0.00000 2.08996 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A66 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A67 2.13532 -0.00000 0.00000 -0.00000 -0.00000 2.13532 A68 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 A69 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A70 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A73 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 A74 2.14025 0.00000 0.00000 -0.00000 -0.00000 2.14025 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A77 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A78 2.07921 -0.00000 0.00000 -0.00000 -0.00000 2.07921 A79 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14221 0.00000 0.00000 0.00000 0.00000 3.14221 D1 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D2 3.11354 -0.00000 0.00000 -0.00001 -0.00001 3.11354 D3 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D4 -3.11422 0.00000 0.00000 -0.00000 -0.00000 -3.11422 D5 1.26336 0.00000 0.00000 -0.00001 -0.00001 1.26336 D6 -0.84483 -0.00000 0.00000 -0.00001 -0.00001 -0.84484 D7 -2.94322 0.00000 0.00000 -0.00001 -0.00001 -2.94323 D8 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D9 3.11736 0.00000 0.00000 0.00001 0.00001 3.11737 D10 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D11 -3.13486 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0.00000 0.00000 -3.14102 D30 0.92207 0.00000 0.00000 0.00000 0.00000 0.92207 D31 3.03772 0.00000 0.00000 0.00000 0.00000 3.03773 D32 -1.12699 -0.00000 0.00000 0.00000 0.00000 -1.12699 D33 3.04867 0.00000 0.00000 0.00000 0.00000 3.04867 D34 -1.11886 0.00000 0.00000 0.00000 0.00000 -1.11886 D35 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D36 -1.14409 0.00000 0.00000 0.00000 0.00000 -1.14409 D37 0.97157 0.00000 0.00000 0.00000 0.00000 0.97157 D38 3.09004 -0.00000 0.00000 0.00000 0.00000 3.09004 D39 -1.05287 0.00000 0.00000 -0.00000 -0.00000 -1.05287 D40 1.07699 -0.00000 0.00000 -0.00000 -0.00000 1.07699 D41 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D42 3.12002 0.00000 0.00000 -0.00000 -0.00000 3.12001 D43 -1.03331 0.00000 0.00000 -0.00000 -0.00000 -1.03331 D44 1.03204 0.00000 0.00000 0.00000 0.00000 1.03204 D45 1.00999 0.00000 0.00000 0.00000 0.00000 1.00999 D46 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D47 -1.07798 0.00000 0.00000 0.00000 0.00000 -1.07798 D48 -0.01100 0.00000 0.00000 0.00000 0.00000 -0.01099 D49 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D50 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 D51 -1.05872 -0.00000 0.00000 0.00000 0.00000 -1.05871 D52 -2.10732 0.00000 0.00000 0.00000 0.00000 -2.10732 D53 1.05033 0.00000 0.00000 0.00000 0.00000 1.05033 D54 1.00277 0.00000 0.00000 0.00000 0.00000 1.00277 D55 3.09709 0.00000 0.00000 0.00000 0.00000 3.09710 D56 -1.09513 0.00000 0.00000 0.00000 0.00000 -1.09512 D57 -1.14127 -0.00000 0.00000 -0.00000 -0.00000 -1.14127 D58 0.95306 -0.00000 0.00000 -0.00000 -0.00000 0.95306 D59 3.04402 -0.00000 0.00000 -0.00000 -0.00000 3.04402 D60 3.07935 0.00000 0.00000 0.00000 0.00000 3.07935 D61 -1.10951 0.00000 0.00000 0.00000 0.00000 -1.10951 D62 0.98145 0.00000 0.00000 0.00000 0.00000 0.98146 D63 2.38553 0.00000 0.00000 0.00002 0.00002 2.38555 D64 -0.78716 0.00000 0.00000 0.00001 0.00001 -0.78714 D65 -1.74503 0.00000 0.00000 0.00002 0.00002 -1.74501 D66 1.36547 0.00000 0.00000 0.00001 0.00001 1.36548 D67 0.32480 0.00000 0.00000 0.00002 0.00002 0.32481 D68 -2.84789 0.00000 0.00000 0.00001 0.00001 -2.84788 D69 -0.01245 -0.00000 0.00000 0.00000 0.00000 -0.01245 D70 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D71 3.10664 0.00000 0.00000 0.00000 0.00000 3.10664 D72 -0.02166 0.00000 0.00000 0.00000 0.00000 -0.02166 D73 2.84502 0.00000 0.00000 0.00005 0.00005 2.84507 D74 -0.29853 0.00000 0.00000 0.00005 0.00005 -0.29848 D75 -0.31053 0.00000 0.00000 0.00005 0.00005 -0.31047 D76 2.82911 0.00000 0.00000 0.00005 0.00005 2.82917 D77 3.12912 -0.00000 0.00000 0.00000 0.00000 3.12912 D78 -0.03027 0.00000 0.00000 0.00000 0.00000 -0.03027 D79 -0.01054 -0.00000 0.00000 0.00000 0.00000 -0.01054 D80 3.11326 0.00000 0.00000 0.00000 0.00000 3.11326 D81 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D82 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D83 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D85 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11745 -0.00000 0.00000 -0.00000 -0.00000 -3.11745 D88 0.01510 -0.00000 0.00000 -0.00000 -0.00000 0.01510 D89 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D90 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D91 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D93 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D95 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D96 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D99 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D102 0.01458 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D105 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D106 3.12624 0.00000 0.00000 0.00000 0.00000 3.12624 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D112 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D113 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D114 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D115 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D120 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D122 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D123 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D124 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.320057D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.735 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7186 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3573 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3458 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9769 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3439 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3175 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3191 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3004 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3816 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1573 -DE/DX = 0.0 ! ! R16 R(10,32) 1.081 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5518 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0897 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5351 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5069 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0918 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0912 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0919 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0793 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4341 -DE/DX = 0.0 ! ! R33 R(20,21) 1.399 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3982 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0839 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3973 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3925 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3837 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.383 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3821 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5137 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.798 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4192 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0215 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.54 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6303 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4394 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.34 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9749 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7269 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2969 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5361 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9408 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7383 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7598 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.365 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3749 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7781 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6763 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7615 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2694 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1084 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5597 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.654 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4546 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5739 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7456 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8575 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.33 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9586 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2919 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2037 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3686 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7805 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6411 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5926 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1888 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6299 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6852 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6637 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4796 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8769 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6311 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.032 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5358 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4279 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0435 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.976 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9804 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7595 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1988 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.034 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7285 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.297 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9725 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9328 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0208 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0461 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7456 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9598 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2943 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7374 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3837 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8775 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6514 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3446 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.998 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8507 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7717 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3776 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5107 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8618 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6274 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1219 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.272 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6061 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1297 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6208 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2494 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0702 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6574 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2722 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9744 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0354 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0112 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3925 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3948 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4317 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.3849 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.4056 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.6344 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0676 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6119 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1075 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6142 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4898 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.0036 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.6115 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6351 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.7499 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.6081 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.1453 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.0305 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0083 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.587 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0535 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6416 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0945 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5793 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4138 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7769 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7371 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.967 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.8307 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.049 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.5717 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.6759 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.1058 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.2735 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.5516 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.6668 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.046 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.3251 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.707 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.9572 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7637 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2043 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1315 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8682 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9003 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7639 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6298 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.71 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4203 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6599 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7404 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1795 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4544 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4506 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.746 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.39 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6061 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4096 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4337 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5702 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2333 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.6819 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9817 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.2364 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6104 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1715 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7133 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9519 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9974 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2412 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0104 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1014 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7889 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0993 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2853 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7341 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.604 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3766 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4677 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0953 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4228 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9858 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3757 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8574 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6167 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.865 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8469 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0397 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3635 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4437 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9749 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1601 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2181 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9671 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0168 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5776 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7974 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2366 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1267 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8355 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0011 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9633 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6992 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1205 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8111 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0086 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9746 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.009 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0126 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.971 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9764 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0126 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0071 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9961 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0025 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9676 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9864 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0436 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8115 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0105 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2177 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977366 7.926594 6.672197 2 9 0 -1.993578 10.817243 2.821829 3 9 0 2.363540 9.382183 -0.058462 4 8 0 1.085030 8.419794 4.465498 5 7 0 1.126389 11.195087 5.090717 6 7 0 2.138369 10.916537 5.943557 7 7 0 2.709313 12.614133 4.570788 8 7 0 -0.491440 7.381726 6.489785 9 7 0 3.767688 4.254630 11.992271 10 6 0 3.059555 11.790700 5.592822 11 6 0 1.488257 12.206433 4.283105 12 6 0 -0.102292 10.427909 5.114148 13 6 0 -0.055354 9.191509 4.177612 14 6 0 -1.350360 8.337798 4.372576 15 6 0 -1.366096 7.115843 3.443472 16 6 0 -1.476985 7.878973 5.802319 17 6 0 -2.193307 7.229894 8.033600 18 6 0 -0.873913 7.013866 7.765438 19 6 0 2.984735 4.723062 11.280291 20 6 0 0.121514 6.431386 8.682719 21 6 0 -0.114399 6.372634 10.060454 22 6 0 0.817954 5.811169 10.914695 23 6 0 2.013824 5.303019 10.398436 24 6 0 2.264749 5.363701 9.025165 25 6 0 1.323233 5.924337 8.178950 26 6 0 0.067496 9.650293 2.727966 27 6 0 1.176736 9.297965 1.963412 28 6 0 1.279854 9.738289 0.655711 29 6 0 0.315432 10.527906 0.056547 30 6 0 -0.796426 10.886763 0.807891 31 6 0 -0.896780 10.445716 2.113909 32 1 0 4.015558 11.841461 6.094865 33 1 0 0.838744 12.610024 3.519904 34 1 0 0.919197 7.979472 5.321642 35 1 0 -2.207798 8.972046 4.139017 36 1 0 -2.743523 7.004421 8.934289 37 1 0 -1.027618 6.783553 10.475238 38 1 0 0.628506 5.771656 11.980929 39 1 0 3.192414 4.969872 8.626561 40 1 0 1.512497 5.966265 7.113620 41 1 0 1.953118 8.681992 2.395794 42 1 0 0.435095 10.851228 -0.970227 43 1 0 -1.586105 11.502914 0.395109 44 1 0 -0.929104 11.081864 4.838014 45 1 0 -0.242576 10.104486 6.144840 46 1 0 -0.482458 6.499392 3.616570 47 1 0 -2.255730 6.510058 3.627330 48 1 0 -1.374948 7.425213 2.397049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914165 0.000000 3 F 8.714688 5.416636 0.000000 4 O 4.649282 4.234056 4.798645 0.000000 5 N 5.479501 3.876185 5.597429 2.845147 0.000000 6 N 5.970043 5.179578 6.199127 3.086731 1.352415 7 N 7.663371 5.329620 5.656413 4.499096 2.188530 8 N 2.551466 5.245292 7.418375 2.767775 4.372240 9 N 9.342498 12.663217 13.171317 9.010969 10.137941 10 C 7.248502 5.844670 6.182426 4.066032 2.084225 11 C 6.630729 4.023475 5.252781 3.812413 1.343877 12 C 4.117055 2.997210 5.824926 2.421364 1.448713 13 C 4.044887 2.870169 4.881776 1.406733 2.498921 14 C 2.846839 2.994359 5.875193 2.438541 3.848910 15 C 3.698401 3.805329 5.595536 2.958521 5.056296 16 C 1.734963 4.217062 7.166451 2.939982 4.275576 17 C 1.718592 6.330207 9.533031 4.989459 5.950100 18 C 2.540229 6.337081 8.792238 4.087016 5.351444 19 C 8.188027 11.552844 12.274388 7.982237 9.146112 20 C 3.985085 7.619671 9.494321 4.760996 6.050215 21 C 4.700176 8.699629 10.843893 6.077254 7.035189 22 C 6.072748 9.922699 11.642643 6.961924 7.937280 23 C 6.758696 10.191707 11.229808 6.765847 7.979716 24 C 6.291633 9.292784 9.933289 5.614445 7.126065 25 C 4.977398 7.977499 8.994103 4.480376 6.112015 26 C 5.272501 2.370360 3.620481 2.359771 3.015002 27 C 6.427275 3.618835 2.345969 2.653305 3.658093 28 C 7.589747 4.070819 1.345819 4.036194 4.670663 29 C 7.834294 3.614143 2.349607 4.947248 5.142534 30 C 6.921646 2.343918 3.605512 4.796238 4.704773 31 C 5.608280 1.357258 4.059555 3.682649 3.676433 32 H 8.034954 6.918923 6.829395 4.790683 3.126245 33 H 6.814262 3.423948 5.054568 4.302654 2.133599 34 H 4.124318 4.773496 5.744497 0.976916 3.230547 35 H 2.846437 2.277197 6.219660 3.354741 4.118793 36 H 2.454007 7.243079 10.611570 6.052370 6.878295 37 H 4.423933 8.705079 11.367131 6.577046 7.286593 38 H 6.769691 10.780648 12.688309 7.981400 8.782739 39 H 7.115331 9.735562 9.776766 5.801507 7.451440 40 H 4.919005 7.365054 7.989464 3.635256 5.619769 41 H 6.570229 4.507461 2.584973 2.259646 3.776471 42 H 8.865947 4.503254 2.590041 5.990108 6.109925 43 H 7.357140 2.554438 4.505876 5.762696 5.431494 44 H 4.185132 2.295240 6.140512 3.358886 2.074062 45 H 3.535590 3.823144 6.767165 2.724136 2.043196 46 H 4.195036 4.643160 5.469557 2.620237 5.177939 47 H 3.434901 4.389691 6.570526 3.938311 5.960682 48 H 4.593039 3.474047 4.882168 3.364396 5.265405 6 7 8 9 10 6 N 0.000000 7 N 2.256613 0.000000 8 N 4.439499 6.426932 0.000000 9 N 9.144541 11.228529 7.628647 0.000000 10 C 1.317482 1.358406 5.731768 9.911950 0.000000 11 C 2.200812 1.319075 5.662723 11.307440 2.087384 12 C 2.438696 3.602768 3.364973 10.019715 3.476148 13 C 3.302530 4.417276 2.968439 10.002865 4.296658 14 C 4.614012 5.899768 2.476771 10.046215 5.732266 15 C 5.742558 6.936209 3.180525 10.374211 6.786780 16 C 4.724143 6.439216 1.300447 8.885829 5.993805 17 C 6.059953 8.063298 2.302774 7.749628 7.372307 18 C 5.255849 7.376198 1.381629 6.857402 6.558245 19 C 8.219258 10.361578 6.488546 1.157307 9.072177 20 C 5.629147 7.863272 2.467350 5.383863 6.848489 21 C 6.532294 8.778729 3.729625 4.825811 7.706436 22 C 7.247102 9.492245 4.874524 3.504984 8.312755 23 C 7.167499 9.375370 5.086739 2.591423 8.141098 24 C 6.351871 8.521025 4.254075 3.506078 7.329325 25 C 5.530234 7.726152 2.875813 4.827494 6.642069 26 C 4.028885 4.377161 4.428328 11.341602 4.662742 27 C 4.402961 4.488225 5.190649 11.520689 4.788669 28 C 5.485128 5.063759 6.536612 12.836566 5.635139 29 C 6.175032 5.519182 7.206667 13.918820 6.306758 30 C 5.915148 5.425256 6.682980 13.780663 6.211382 31 C 4.909175 4.872596 5.357297 12.556626 5.437316 32 H 2.098146 2.150840 6.352813 9.612536 1.081002 33 H 3.229708 2.145554 6.158302 12.254482 3.146472 34 H 3.240295 5.024777 1.926592 8.153873 4.379513 35 H 5.091815 6.134265 3.316793 10.937735 6.148445 36 H 6.934119 8.957814 3.345121 7.701199 8.231014 37 H 6.902258 9.100706 4.065604 5.629547 8.100278 38 H 8.074612 10.298516 5.830889 3.486540 9.107513 39 H 6.608506 8.667030 4.894245 3.488626 7.466252 40 H 5.125033 7.217515 2.531494 5.640639 6.215325 41 H 4.196919 4.556770 4.942400 10.723179 4.594480 42 H 7.120802 6.243617 8.279354 14.921382 7.130499 43 H 6.708265 6.092759 7.438250 14.686555 6.977191 44 H 3.264805 3.956935 4.075649 10.947802 4.120872 45 H 2.523656 4.182059 2.755784 9.192142 3.748615 46 H 5.638685 6.963332 3.005654 9.656866 6.667036 47 H 6.640035 7.924739 3.473640 10.551814 7.746005 48 H 6.091835 6.952066 4.187238 11.338764 6.995374 11 12 13 14 15 11 C 0.000000 12 C 2.526583 0.000000 13 C 3.388751 1.551769 0.000000 14 C 4.799175 2.544831 1.563289 0.000000 15 C 5.896305 3.918946 2.562302 1.535141 0.000000 16 C 5.461463 2.976648 2.526550 1.506891 2.481697 17 C 7.237821 4.808622 4.825704 3.916773 4.665465 18 C 6.683505 4.390949 4.276057 3.673052 4.351096 19 C 10.353786 8.949655 8.925088 8.920532 9.277438 20 C 7.387541 5.362554 5.286355 4.937424 5.489187 21 C 8.365373 6.396198 6.523601 6.143405 6.775216 22 C 9.237244 7.470440 7.587993 7.340624 7.892491 23 C 9.237456 7.659382 7.622368 7.539138 7.942399 24 C 8.361402 6.822399 6.598011 6.600064 6.885371 25 C 7.393887 5.630922 5.346552 5.240360 5.574669 26 C 3.312230 2.515428 1.525467 2.537262 2.998428 27 C 3.733256 3.583269 2.536151 3.621078 3.663090 28 C 4.392397 4.718428 3.805988 4.763873 4.652944 29 C 4.696463 5.075807 4.348174 5.118549 5.093228 30 C 4.363304 4.385911 3.844229 4.417130 4.635800 31 C 3.673409 3.103701 2.557324 3.122600 3.616082 32 H 3.130963 4.462804 5.222110 6.635888 7.636986 33 H 1.080384 2.861606 3.594195 4.875565 5.920573 34 H 4.389714 2.661078 1.930696 2.485963 3.081548 35 H 4.913537 2.739266 2.163947 1.091797 2.153540 36 H 8.161029 5.769736 5.885200 4.952578 5.662048 37 H 8.606960 6.548194 6.812022 6.305737 7.047746 38 H 10.069857 8.328712 8.547211 8.269706 8.869806 39 H 8.610318 7.278894 6.939983 7.076448 7.228390 40 H 6.852160 5.148951 4.634706 4.618814 4.803938 41 H 4.024887 3.829148 2.732845 3.865113 3.816757 42 H 5.526593 6.122712 5.430972 6.168527 6.056247 43 H 5.006311 5.062279 4.689683 5.088593 5.346711 44 H 2.723272 1.089737 2.184722 2.814957 4.226704 45 H 3.298487 1.089316 2.176825 2.736657 4.182305 46 H 6.074397 4.221434 2.782926 2.168994 1.091234 47 H 6.848077 4.711420 3.512071 2.171571 1.091891 48 H 5.883469 4.244816 2.833996 2.176263 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.228440 1.363590 0.000000 19 C 7.737887 6.605855 5.700100 0.000000 20 C 3.598251 2.533252 1.473622 4.226557 0.000000 21 C 4.717776 3.027357 2.501027 3.716681 1.399021 22 C 5.973186 4.402406 3.771831 2.452055 2.418970 23 C 6.320251 5.196657 4.265993 1.434116 2.792442 24 C 5.542012 4.933573 3.763131 2.452426 2.418817 25 C 4.160552 3.753886 2.487070 3.717790 1.398217 26 C 3.869708 6.254543 5.763083 10.292237 6.769295 27 C 4.877804 7.244397 6.563976 10.535788 7.381047 28 C 6.127381 8.531597 7.912612 11.871850 8.758437 29 C 6.575979 8.989106 8.555117 12.914868 9.551436 30 C 5.869776 8.217958 7.963216 12.726333 9.094279 31 C 4.530914 6.860411 6.611952 11.482050 7.765374 32 H 6.779006 7.973409 7.071310 8.866952 7.150489 33 H 5.740633 7.649352 7.230128 11.270894 8.083604 34 H 2.445984 4.195744 3.181161 7.097616 3.785460 35 H 2.120253 4.266507 4.331819 9.798676 5.703146 36 H 3.489727 1.079267 2.204935 6.597064 2.932591 37 H 4.820586 2.742197 2.723910 4.581780 2.158159 38 H 6.859235 5.066606 4.644428 2.672500 3.401540 39 H 6.184052 5.870716 4.631897 2.673261 3.401412 40 H 3.783512 4.021953 2.686501 4.590662 2.147846 41 H 4.900495 7.147467 6.293475 9.781188 6.924264 42 H 7.639223 10.054425 9.630717 13.933064 10.621333 43 H 6.510206 8.773480 8.659130 13.614190 9.865133 44 H 3.389479 5.162136 5.012132 9.861816 6.124745 45 H 2.567878 3.954244 3.546387 8.108521 4.479404 46 H 2.769444 4.792785 4.198931 8.597057 5.102477 47 H 2.685321 4.465118 4.391718 9.445827 5.586988 48 H 3.436884 5.698997 5.407388 10.257701 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405751 1.398157 0.000000 24 C 2.783902 2.421521 1.397326 0.000000 25 C 2.409940 2.784315 2.406048 1.384501 0.000000 26 C 8.033773 9.073289 9.029013 7.928272 6.721074 27 C 8.705554 9.613112 9.370695 8.156626 7.073594 28 C 10.085671 10.994652 10.729912 9.494988 8.434882 29 C 10.841088 11.849030 11.710620 10.531142 9.390524 30 C 10.317579 11.424332 11.447892 10.363329 9.135159 31 C 8.963799 10.093224 10.176066 9.142625 7.883911 32 H 7.917734 8.355827 8.079535 7.322115 6.826740 33 H 9.088031 10.045287 10.103828 9.211438 8.163323 34 H 5.109461 5.999502 5.842554 4.729572 3.542744 35 H 6.797255 8.065738 8.394294 7.543094 6.170719 36 H 2.929112 4.246172 5.260308 5.270959 4.274999 37 H 1.083914 2.131851 3.383526 3.867605 3.396718 38 H 2.145066 1.083655 2.154765 3.402978 3.867945 39 H 3.867661 3.403145 2.153974 1.083766 2.145973 40 H 3.390538 3.867119 3.388397 2.140787 1.082823 41 H 8.267694 9.061009 8.686968 7.420022 6.437881 42 H 11.917872 12.915113 12.748392 11.548526 10.429309 43 H 11.041041 12.199883 12.307101 11.269289 10.008644 44 H 7.079157 8.231554 8.542491 7.773694 6.544842 45 H 5.410654 6.504522 6.799889 6.087527 4.905405 46 H 6.455631 7.444954 7.325054 6.171696 4.940295 47 H 6.781539 7.939879 8.095302 7.133406 5.819733 48 H 7.837389 8.942273 8.944812 7.837674 6.554631 26 27 28 29 30 26 C 0.000000 27 C 1.392512 0.000000 28 C 2.402457 1.383691 0.000000 29 C 2.822793 2.427083 1.382969 0.000000 30 C 2.441702 2.784399 2.377623 1.389073 0.000000 31 C 1.392693 2.374752 2.713767 2.389341 1.382127 32 H 5.632444 5.621137 6.441413 7.202614 7.212402 33 H 3.159430 3.675137 4.079833 4.074789 3.605333 34 H 3.200655 3.616968 4.999442 5.880499 5.636457 35 H 2.761891 4.036651 4.988414 5.045191 4.093227 36 H 7.308961 8.319970 9.601899 10.029280 9.214234 37 H 8.332928 9.145087 10.510852 11.152268 10.504636 38 H 10.048675 10.634193 12.017446 12.841760 12.370591 39 H 8.152599 8.197128 9.483151 10.611970 10.585464 40 H 5.907119 6.143094 7.482439 8.487863 8.324942 41 H 2.145580 1.081271 2.144047 3.400219 3.865546 42 H 3.905638 3.401308 2.143811 1.083108 2.163241 43 H 3.407173 3.867126 3.375728 2.163587 1.083339 44 H 2.737683 3.984995 4.916945 4.971736 4.037023 45 H 3.460847 4.488793 5.708103 6.128456 5.422337 46 H 3.319675 3.649365 4.728942 5.435009 5.218839 47 H 4.008404 4.724708 5.634922 5.958562 5.406879 48 H 2.672289 3.194735 3.928175 4.238165 3.852589 31 32 33 34 35 31 C 0.000000 32 H 6.475120 0.000000 33 H 3.110160 4.160921 0.000000 34 H 4.435052 5.010019 4.969381 0.000000 35 H 2.826930 7.126644 4.785353 3.487392 0.000000 36 H 7.859425 8.783192 8.577354 5.236169 5.210872 37 H 9.129096 8.378767 9.263247 5.637364 6.806616 38 H 11.024129 9.108260 10.881012 7.021756 8.932117 39 H 9.440393 7.369246 9.486287 5.014748 8.081940 40 H 7.132126 6.466925 7.583422 2.759745 5.632369 41 H 3.363346 5.283846 4.234960 3.181684 4.520639 42 H 3.383818 7.982218 4.839170 6.933178 6.051494 43 H 2.132395 7.998779 4.107302 6.554534 4.561649 44 H 2.797584 5.158134 2.682904 3.643480 2.564174 45 H 4.097905 4.599053 3.786458 2.557940 3.027845 46 H 4.243010 7.410249 6.252579 2.657544 3.060027 47 H 4.430191 8.593116 6.840825 3.887162 2.515055 48 H 3.071198 7.888894 5.748348 3.758130 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.708748 2.456377 0.000000 39 H 6.282471 4.951335 4.297472 0.000000 40 H 4.744081 4.291925 4.950758 2.470610 0.000000 41 H 8.223417 8.818519 10.104428 7.357863 5.461429 42 H 11.090581 12.234549 13.913012 11.588421 9.506432 43 H 9.720785 11.144204 13.114231 11.544336 9.240899 44 H 6.057815 7.089674 9.035801 8.288332 6.108122 45 H 4.862732 5.513369 7.320665 6.657504 4.598227 46 H 5.800483 6.886165 8.469140 6.398760 4.061210 47 H 5.352210 6.962536 8.868296 7.552931 5.162312 48 H 6.692202 8.111072 9.929694 8.105326 5.719432 41 42 43 44 45 41 H 0.000000 42 H 4.282532 0.000000 43 H 4.948378 2.524695 0.000000 44 H 4.475603 5.970753 4.510913 0.000000 45 H 4.571641 7.186171 6.067956 1.770419 0.000000 46 H 3.490855 6.388982 6.052362 4.763451 4.409807 47 H 4.893708 6.871959 5.985337 4.911934 4.828101 48 H 3.557460 5.133458 4.547527 4.419070 4.744123 46 47 48 46 H 0.000000 47 H 1.773337 0.000000 48 H 1.772263 1.768297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300803 0.0724469 0.0654707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00429 -24.79705 -24.78353 -19.22190 -14.49867 Alpha occ. eigenvalues -- -14.43212 -14.43102 -14.41745 -14.39982 -10.35679 Alpha occ. eigenvalues -- -10.35268 -10.34863 -10.34732 -10.32873 -10.31815 Alpha occ. eigenvalues -- -10.31451 -10.31277 -10.31130 -10.30709 -10.30648 Alpha occ. eigenvalues -- -10.29914 -10.29387 -10.29227 -10.29097 -10.29032 Alpha occ. eigenvalues -- -10.28429 -10.28347 -10.28171 -10.28057 -10.27766 Alpha occ. eigenvalues -- -10.25803 -8.06673 -6.03160 -6.02768 -6.02481 Alpha occ. eigenvalues -- -1.31317 -1.30334 -1.16809 -1.11978 -1.07264 Alpha occ. eigenvalues -- -0.99919 -0.98932 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0.58287 0.59385 Alpha virt. eigenvalues -- 0.59434 0.59905 0.60363 0.61294 0.61565 Alpha virt. eigenvalues -- 0.61994 0.62307 0.62670 0.63462 0.63684 Alpha virt. eigenvalues -- 0.63892 0.64154 0.64408 0.65021 0.65199 Alpha virt. eigenvalues -- 0.65466 0.65721 0.66185 0.67362 0.67750 Alpha virt. eigenvalues -- 0.68665 0.69083 0.70100 0.70543 0.71073 Alpha virt. eigenvalues -- 0.71116 0.71840 0.72221 0.73302 0.73866 Alpha virt. eigenvalues -- 0.75378 0.75695 0.75769 0.76787 0.77735 Alpha virt. eigenvalues -- 0.78022 0.78987 0.79424 0.80665 0.82026 Alpha virt. eigenvalues -- 0.82330 0.82798 0.83545 0.83935 0.84135 Alpha virt. eigenvalues -- 0.84715 0.85023 0.85054 0.85605 0.86767 Alpha virt. eigenvalues -- 0.87188 0.87399 0.87573 0.88094 0.89055 Alpha virt. eigenvalues -- 0.89236 0.89324 0.90220 0.90710 0.91472 Alpha virt. eigenvalues -- 0.91926 0.92317 0.92864 0.93422 0.94111 Alpha virt. eigenvalues -- 0.94474 0.94603 0.95629 0.96083 0.97107 Alpha virt. eigenvalues -- 0.97971 0.98024 0.99269 0.99943 1.00027 Alpha virt. eigenvalues -- 1.01101 1.02056 1.02222 1.03575 1.04204 Alpha virt. eigenvalues -- 1.05927 1.06425 1.07410 1.07699 1.08007 Alpha virt. eigenvalues -- 1.08831 1.10580 1.12374 1.14739 1.15976 Alpha virt. eigenvalues -- 1.16159 1.16499 1.17127 1.17807 1.18733 Alpha virt. eigenvalues -- 1.19740 1.20954 1.22467 1.23065 1.23855 Alpha virt. eigenvalues -- 1.25206 1.26056 1.26668 1.26925 1.28344 Alpha virt. eigenvalues -- 1.28905 1.29539 1.30812 1.32892 1.33751 Alpha virt. eigenvalues -- 1.34256 1.34511 1.35504 1.37013 1.38069 Alpha virt. eigenvalues -- 1.39638 1.40198 1.40810 1.41668 1.42214 Alpha virt. eigenvalues -- 1.43069 1.43517 1.44193 1.44689 1.44914 Alpha virt. eigenvalues -- 1.45060 1.46065 1.46809 1.47086 1.48679 Alpha virt. eigenvalues -- 1.49407 1.49775 1.50321 1.51892 1.53239 Alpha virt. eigenvalues -- 1.53603 1.54803 1.55789 1.57041 1.57443 Alpha virt. eigenvalues -- 1.57749 1.58753 1.59064 1.60265 1.60796 Alpha virt. eigenvalues -- 1.61728 1.63703 1.65813 1.66597 1.69232 Alpha virt. eigenvalues -- 1.70319 1.72914 1.73160 1.74592 1.76128 Alpha virt. eigenvalues -- 1.76934 1.79864 1.81927 1.82124 1.82732 Alpha virt. eigenvalues -- 1.83444 1.84263 1.84694 1.85959 1.86691 Alpha virt. eigenvalues -- 1.87203 1.87613 1.88751 1.88897 1.89968 Alpha virt. eigenvalues -- 1.90167 1.91074 1.91971 1.93001 1.93716 Alpha virt. eigenvalues -- 1.93909 1.94777 1.95428 1.96688 1.97550 Alpha virt. eigenvalues -- 1.98628 1.99088 1.99986 2.00544 2.00599 Alpha virt. eigenvalues -- 2.01021 2.01170 2.01750 2.02291 2.03365 Alpha virt. eigenvalues -- 2.03674 2.03950 2.04296 2.04905 2.05549 Alpha virt. eigenvalues -- 2.07299 2.07853 2.09077 2.09944 2.12076 Alpha virt. eigenvalues -- 2.12362 2.13435 2.13857 2.14192 2.15120 Alpha virt. eigenvalues -- 2.16404 2.16805 2.17551 2.18268 2.18472 Alpha virt. eigenvalues -- 2.18792 2.20728 2.21467 2.22210 2.23337 Alpha virt. eigenvalues -- 2.23819 2.25408 2.28159 2.29227 2.29827 Alpha virt. eigenvalues -- 2.30340 2.31252 2.31750 2.33569 2.33963 Alpha virt. eigenvalues -- 2.34815 2.35286 2.36035 2.36496 2.37012 Alpha virt. eigenvalues -- 2.37614 2.38944 2.39600 2.39840 2.40698 Alpha virt. eigenvalues -- 2.41817 2.42226 2.43046 2.43438 2.44257 Alpha virt. eigenvalues -- 2.46327 2.46699 2.47459 2.47587 2.48342 Alpha virt. eigenvalues -- 2.48380 2.50580 2.51345 2.52046 2.52997 Alpha virt. eigenvalues -- 2.54394 2.55673 2.56041 2.56548 2.57262 Alpha virt. eigenvalues -- 2.57968 2.58381 2.59049 2.60221 2.61030 Alpha virt. eigenvalues -- 2.62705 2.64320 2.64682 2.65215 2.66093 Alpha virt. eigenvalues -- 2.66317 2.67281 2.68822 2.69314 2.70210 Alpha virt. eigenvalues -- 2.70811 2.71849 2.72357 2.73182 2.73398 Alpha virt. eigenvalues -- 2.73929 2.75628 2.75829 2.77633 2.77964 Alpha virt. eigenvalues -- 2.78965 2.80371 2.81622 2.82315 2.83026 Alpha virt. eigenvalues -- 2.84872 2.85087 2.87156 2.88672 2.89144 Alpha virt. eigenvalues -- 2.90329 2.91056 2.91844 2.93572 2.95583 Alpha virt. eigenvalues -- 2.97007 2.98337 2.98953 3.00651 3.01467 Alpha virt. eigenvalues -- 3.03380 3.04296 3.09180 3.10989 3.12886 Alpha virt. eigenvalues -- 3.13090 3.13831 3.14983 3.15620 3.19960 Alpha virt. eigenvalues -- 3.21244 3.24799 3.25266 3.26703 3.28747 Alpha virt. eigenvalues -- 3.30179 3.32144 3.33389 3.36489 3.40331 Alpha virt. eigenvalues -- 3.43234 3.44018 3.45718 3.47041 3.53077 Alpha virt. eigenvalues -- 3.54141 3.55069 3.55727 3.56627 3.58625 Alpha virt. eigenvalues -- 3.59452 3.64313 3.65689 3.83282 3.86930 Alpha virt. eigenvalues -- 3.91253 4.01588 4.09360 4.11426 4.12017 Alpha virt. eigenvalues -- 4.15639 4.16782 4.18750 4.20806 4.20995 Alpha virt. eigenvalues -- 4.24369 4.28300 4.30648 4.32251 4.36542 Alpha virt. eigenvalues -- 4.39472 4.44246 4.46039 4.48587 4.49860 Alpha virt. eigenvalues -- 4.51143 4.53197 4.58533 4.69630 4.70457 Alpha virt. eigenvalues -- 4.74113 4.81625 4.92262 4.97487 5.35504 Alpha virt. eigenvalues -- 5.82051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.312551 -0.000068 0.000000 -0.000405 -0.000010 -0.000002 2 F -0.000068 9.092448 0.000000 0.000020 -0.000056 -0.000001 3 F 0.000000 0.000000 9.084507 0.000000 -0.000000 -0.000000 4 O -0.000405 0.000020 0.000000 8.233957 -0.002774 0.003229 5 N -0.000010 -0.000056 -0.000000 -0.002774 6.655531 0.301707 6 N -0.000002 -0.000001 -0.000000 0.003229 0.301707 6.753188 7 N -0.000000 -0.000000 0.000000 -0.000039 -0.077376 -0.069462 8 N -0.084732 -0.000000 0.000000 -0.020211 0.000010 -0.000039 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000321 -0.117409 0.491272 11 C 0.000000 -0.000028 -0.000000 0.000502 0.398516 -0.104891 12 C 0.001340 -0.007450 0.000000 -0.058569 0.254847 -0.049336 13 C 0.001286 0.002492 -0.000030 0.235482 -0.050122 -0.002228 14 C -0.053244 -0.008196 0.000000 -0.043376 0.003615 0.000011 15 C 0.000101 -0.000126 -0.000000 -0.006032 -0.000087 0.000000 16 C 0.324167 0.000297 -0.000000 -0.009856 0.000085 -0.000040 17 C 0.310213 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.073105 0.000000 0.000000 0.000425 -0.000000 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004201 0.000000 0.000000 0.000095 -0.000000 -0.000003 21 C 0.000253 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000041 -0.000000 -0.000000 -0.000115 0.000000 0.000002 26 C -0.000196 -0.063872 0.003571 -0.050773 -0.003603 -0.000081 27 C 0.000003 0.002807 -0.040254 -0.006950 0.000822 0.000034 28 C 0.000000 -0.000056 0.297198 0.000873 -0.000015 0.000002 29 C 0.000000 0.002799 -0.045202 -0.000004 0.000014 0.000000 30 C -0.000001 -0.044304 0.003277 -0.000061 -0.000002 0.000001 31 C -0.000026 0.289256 0.000112 0.003062 -0.001183 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005306 -0.047821 33 H 0.000000 0.000013 0.000000 0.000016 -0.043250 0.003515 34 H 0.001108 0.000001 0.000000 0.285581 -0.000549 0.002276 35 H -0.002272 0.016801 0.000000 0.003532 0.000023 -0.000002 36 H -0.028905 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000031 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 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 0.000041 -0.000000 0.000000 0.000079 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.001024 0.016678 -0.000035 0.000011 42 H -0.000000 -0.000018 -0.001227 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000043 -0.000017 0.000000 0.000000 0.000000 44 H 0.000116 0.015439 -0.000000 0.003362 -0.032446 0.002968 45 H -0.000838 0.000146 -0.000000 -0.002354 -0.032806 0.004584 46 H 0.000118 -0.000005 0.000000 0.011539 -0.000001 -0.000000 47 H 0.002970 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000238 0.000050 -0.000000 0.000023 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 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0.000059 -0.000048 -0.000035 35 H 0.000002 0.000959 0.000123 0.004915 -0.003217 -0.003416 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 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 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000071 0.000003 0.000002 42 H -0.005423 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.552966 0.000002 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000002 0.552268 -0.021263 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021263 0.545517 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.568428 -0.027565 -0.025988 47 H -0.000000 -0.000001 -0.000003 -0.027565 0.577812 -0.026745 48 H -0.000000 -0.000007 -0.000003 -0.025988 -0.026745 0.569917 Mulliken charges: 1 1 S 0.285549 2 F -0.298330 3 F -0.300912 4 O -0.597389 5 N -0.258754 6 N -0.288873 7 N -0.498010 8 N -0.513720 9 N -0.494534 10 C 0.197827 11 C 0.272031 12 C -0.070607 13 C 0.267313 14 C -0.125985 15 C -0.308951 16 C 0.089738 17 C -0.344365 18 C 0.257275 19 C 0.233484 20 C 0.096616 21 C -0.133740 22 C -0.092495 23 C 0.080007 24 C -0.088839 25 C -0.124567 26 C -0.011305 27 C -0.161413 28 C 0.344735 29 C -0.146653 30 C -0.138712 31 C 0.304023 32 H 0.131123 33 H 0.156854 34 H 0.339988 35 H 0.135050 36 H 0.174764 37 H 0.125545 38 H 0.138966 39 H 0.138792 40 H 0.133130 41 H 0.142751 42 H 0.135324 43 H 0.137551 44 H 0.151543 45 H 0.152825 46 H 0.127987 47 H 0.121836 48 H 0.125527 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285549 2 F -0.298330 3 F -0.300912 4 O -0.257401 5 N -0.258754 6 N -0.288873 7 N -0.498010 8 N -0.513720 9 N -0.494534 10 C 0.328950 11 C 0.428884 12 C 0.233761 13 C 0.267313 14 C 0.009065 15 C 0.066398 16 C 0.089738 17 C -0.169601 18 C 0.257275 19 C 0.233484 20 C 0.096616 21 C -0.008195 22 C 0.046471 23 C 0.080007 24 C 0.049954 25 C 0.008563 26 C -0.011305 27 C -0.018663 28 C 0.344735 29 C -0.011330 30 C -0.001161 31 C 0.304023 Electronic spatial extent (au): = 99902.1635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9784 Y= 0.5529 Z= -2.8853 Tot= 11.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.7642 YY= -194.8114 ZZ= -227.4170 XY= -89.8253 XZ= -82.9447 YZ= -6.8028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5666 YY= 12.5195 ZZ= -20.0861 XY= -89.8253 XZ= -82.9447 YZ= -6.8028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.7004 YYY= -5053.6237 ZZZ= -3824.8931 XYY= -934.8106 XXY= -1668.1089 XXZ= -1201.0457 XZZ= -929.3202 YZZ= -1540.8920 YYZ= -1196.7218 XYZ= -518.2643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4069.7032 YYYY= -92595.6804 ZZZZ= -57840.1285 XXXY= -2130.4652 XXXZ= -2729.5605 YYYX= -11010.2934 YYYZ= -26949.5775 ZZZX= -11652.5142 ZZZY= -23638.7531 XXYY= -16029.2032 XXZZ= -10747.1874 YYZZ= -21507.1319 XXYZ= -8398.5876 YYXZ= -4631.5068 ZZXY= -5022.9457 N-N= 3.121471471868D+03 E-N=-1.044335347107D+04 KE= 1.781596182776D+03 THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 14 18:13:29 2024. Job cpu time: 2 days 9 hours 53 minutes 58.5 seconds. Elapsed time: 0 days 14 hours 29 minutes 26.2 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 29 Scr= 1